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 = 3.52733 3.52733 3.52733 Created orthogonal box = (0 0 0) to (35.2733 35.2733 35.2733) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000458002 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 43887.2182781029 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 9.433 | 9.433 | 9.433 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16613.999 -16613.999 -16775.869 -16775.869 313.15 313.15 43887.218 43887.218 3939.5646 3939.5646 1000 -16441.74 -16441.74 -16611.728 -16611.728 328.85339 328.85339 44211.467 44211.467 2308.7825 2308.7825 Loop time of 66.2592 on 1 procs for 1000 steps with 4000 atoms Performance: 1.304 ns/day, 18.405 hours/ns, 15.092 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.705 | 65.705 | 65.705 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19234 | 0.19234 | 0.19234 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3175 | 0.3175 | 0.3175 | 0.0 | 0.48 Other | | 0.04445 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 380 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) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16441.74 -16441.74 -16611.728 -16611.728 328.85339 328.85339 44211.467 44211.467 2308.7825 2308.7825 2000 -16452.414 -16452.414 -16616.664 -16616.664 317.7538 317.7538 44240.565 44240.565 639.83869 639.83869 Loop time of 69.5708 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.325 hours/ns, 14.374 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.065 | 69.065 | 69.065 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094056 | 0.094056 | 0.094056 | 0.0 | 0.14 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.34696 | 0.34696 | 0.34696 | 0.0 | 0.50 Other | | 0.06512 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52041e+06 ave 1.51948e+06 max 1.51948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519480 Ave neighs/atom = 379.87 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) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16493.867 -16493.867 -16637.516 -16637.516 277.898 277.898 44203.366 44203.366 180.49289 180.49289 3000 -16491.001 -16491.001 -16636.551 -16636.551 281.5762 281.5762 44200.276 44200.276 417.36683 417.36683 Loop time of 67.2792 on 1 procs for 1000 steps with 4000 atoms Performance: 1.284 ns/day, 18.689 hours/ns, 14.863 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.803 | 66.803 | 66.803 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1517 | 0.1517 | 0.1517 | 0.0 | 0.23 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.3008 | 0.3008 | 0.3008 | 0.0 | 0.45 Other | | 0.02405 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519864 Ave neighs/atom = 379.966 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) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16491.001 -16491.001 -16636.551 -16636.551 281.5762 281.5762 44200.276 44200.276 417.36683 417.36683 4000 -16491.592 -16491.592 -16635.933 -16635.933 279.23633 279.23633 44225.361 44225.361 -596.77252 -596.77252 Loop time of 68.9372 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.149 hours/ns, 14.506 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.42 | 68.42 | 68.42 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13072 | 0.13072 | 0.13072 | 0.0 | 0.19 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.34228 | 0.34228 | 0.34228 | 0.0 | 0.50 Other | | 0.04391 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52003e+06 ave 1.52003e+06 max 1.52003e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520032 Ave neighs/atom = 380.008 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) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16491.592 -16491.592 -16635.933 -16635.933 279.23633 279.23633 44225.361 44225.361 -596.77252 -596.77252 5000 -16491.828 -16491.828 -16634.024 -16634.024 275.0878 275.0878 44197.29 44197.29 602.24571 602.24571 Loop time of 66.4087 on 1 procs for 1000 steps with 4000 atoms Performance: 1.301 ns/day, 18.447 hours/ns, 15.058 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.635 | 65.635 | 65.635 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21669 | 0.21669 | 0.21669 | 0.0 | 0.33 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.4925 | 0.4925 | 0.4925 | 0.0 | 0.74 Other | | 0.06434 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519842 Ave neighs/atom = 379.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.214034840399, Press = -376.093497544663 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16491.828 -16491.828 -16634.024 -16634.024 275.0878 275.0878 44197.29 44197.29 602.24571 602.24571 6000 -16491.175 -16491.175 -16634.476 -16634.476 277.22678 277.22678 44203.963 44203.963 350.09942 350.09942 Loop time of 67.3941 on 1 procs for 1000 steps with 4000 atoms Performance: 1.282 ns/day, 18.721 hours/ns, 14.838 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.748 | 66.748 | 66.748 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17261 | 0.17261 | 0.17261 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42877 | 0.42877 | 0.42877 | 0.0 | 0.64 Other | | 0.04421 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519866 Ave neighs/atom = 379.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.744033970887, Press = 28.7225103841906 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16491.175 -16491.175 -16634.476 -16634.476 277.22678 277.22678 44203.963 44203.963 350.09942 350.09942 7000 -16493.075 -16493.075 -16633.361 -16633.361 271.39212 271.39212 44257.787 44257.787 -1848.5487 -1848.5487 Loop time of 67.6027 on 1 procs for 1000 steps with 4000 atoms Performance: 1.278 ns/day, 18.779 hours/ns, 14.792 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.853 | 66.853 | 66.853 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21236 | 0.21236 | 0.21236 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47337 | 0.47337 | 0.47337 | 0.0 | 0.70 Other | | 0.04392 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51912e+06 ave 1.51912e+06 max 1.51912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519116 Ave neighs/atom = 379.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.230166161967, Press = -9.62960159955773 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16451.082 -16451.082 -16613.749 -16613.749 314.69083 314.69083 44327.371 44327.371 -2796.0437 -2796.0437 8000 -16446.685 -16446.685 -16610.813 -16610.813 317.51686 317.51686 44314.184 44314.184 -1991.1832 -1991.1832 Loop time of 68.3052 on 1 procs for 1000 steps with 4000 atoms Performance: 1.265 ns/day, 18.974 hours/ns, 14.640 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 | 67.571 | 67.571 | 67.571 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1936 | 0.1936 | 0.1936 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4763 | 0.4763 | 0.4763 | 0.0 | 0.70 Other | | 0.0643 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51906e+06 ave 1.51906e+06 max 1.51906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519060 Ave neighs/atom = 379.765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.34318361475, Press = 3.31282259471008 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16446.685 -16446.685 -16610.813 -16610.813 317.51686 317.51686 44314.184 44314.184 -1991.1832 -1991.1832 9000 -16455.455 -16455.455 -16615.952 -16615.952 310.49139 310.49139 44280.133 44280.133 -1002.5673 -1002.5673 Loop time of 68.6528 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.070 hours/ns, 14.566 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.126 | 68.126 | 68.126 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13374 | 0.13374 | 0.13374 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34879 | 0.34879 | 0.34879 | 0.0 | 0.51 Other | | 0.04427 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51929e+06 ave 1.51929e+06 max 1.51929e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519290 Ave neighs/atom = 379.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.969537459827, Press = 2.33109977094627 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16491.627 -16491.627 -16635.497 -16635.497 278.32604 278.32604 44221.799 44221.799 -406.0495 -406.0495 10000 -16489.582 -16489.582 -16632.479 -16632.479 276.44289 276.44289 44217.982 44217.982 -68.906637 -68.906637 Loop time of 66.8856 on 1 procs for 1000 steps with 4000 atoms Performance: 1.292 ns/day, 18.579 hours/ns, 14.951 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.268 | 66.268 | 66.268 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20244 | 0.20244 | 0.20244 | 0.0 | 0.30 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.37012 | 0.37012 | 0.37012 | 0.0 | 0.55 Other | | 0.04489 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.5198e+06 ave 1.5198e+06 max 1.5198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519798 Ave neighs/atom = 379.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.018608943372, Press = -5.77468624088244 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16489.582 -16489.582 -16632.479 -16632.479 276.44289 276.44289 44217.982 44217.982 -68.906637 -68.906637 11000 -16492 -16492 -16632.697 -16632.697 272.18714 272.18714 44203.303 44203.303 442.6456 442.6456 Loop time of 67.7972 on 1 procs for 1000 steps with 4000 atoms Performance: 1.274 ns/day, 18.833 hours/ns, 14.750 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.249 | 67.249 | 67.249 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20312 | 0.20312 | 0.20312 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32104 | 0.32104 | 0.32104 | 0.0 | 0.47 Other | | 0.02436 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51969e+06 ave 1.51969e+06 max 1.51969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519692 Ave neighs/atom = 379.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.08171278104, Press = -3.80435053062184 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16492 -16492 -16632.697 -16632.697 272.18714 272.18714 44203.303 44203.303 442.6456 442.6456 12000 -16490.248 -16490.248 -16630.795 -16630.795 271.89598 271.89598 44230.078 44230.078 -531.84783 -531.84783 Loop time of 67.2705 on 1 procs for 1000 steps with 4000 atoms Performance: 1.284 ns/day, 18.686 hours/ns, 14.865 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.574 | 66.574 | 66.574 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15143 | 0.15143 | 0.15143 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.48109 | 0.48109 | 0.48109 | 0.0 | 0.72 Other | | 0.06422 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52002e+06 ave 1.52002e+06 max 1.52002e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520016 Ave neighs/atom = 380.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.313861473686, Press = -1.65111115128937 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16490.248 -16490.248 -16630.795 -16630.795 271.89598 271.89598 44230.078 44230.078 -531.84783 -531.84783 13000 -16490.617 -16490.617 -16634.116 -16634.116 277.60798 277.60798 44217.693 44217.693 -186.61905 -186.61905 Loop time of 66.831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.293 ns/day, 18.564 hours/ns, 14.963 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.2 | 66.2 | 66.2 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19133 | 0.19133 | 0.19133 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38575 | 0.38575 | 0.38575 | 0.0 | 0.58 Other | | 0.05348 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51989e+06 ave 1.51989e+06 max 1.51989e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519890 Ave neighs/atom = 379.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.222874081708, Press = -7.61144054039723 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16490.617 -16490.617 -16634.116 -16634.116 277.60798 277.60798 44217.693 44217.693 -186.61905 -186.61905 14000 -16492.35 -16492.35 -16631.019 -16631.019 268.26468 268.26468 44174.148 44174.148 1724.0695 1724.0695 Loop time of 67.3463 on 1 procs for 1000 steps with 4000 atoms Performance: 1.283 ns/day, 18.707 hours/ns, 14.849 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.654 | 66.654 | 66.654 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14298 | 0.14298 | 0.14298 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46936 | 0.46936 | 0.46936 | 0.0 | 0.70 Other | | 0.07993 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519856 Ave neighs/atom = 379.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.126658365829, Press = 0.982610435683894 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16492.35 -16492.35 -16631.019 -16631.019 268.26468 268.26468 44174.148 44174.148 1724.0695 1724.0695 15000 -16489.364 -16489.364 -16628.365 -16628.365 268.90675 268.90675 44267.196 44267.196 -1921.4266 -1921.4266 Loop time of 70.8324 on 1 procs for 1000 steps with 4000 atoms Performance: 1.220 ns/day, 19.676 hours/ns, 14.118 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.142 | 70.142 | 70.142 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15339 | 0.15339 | 0.15339 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48482 | 0.48482 | 0.48482 | 0.0 | 0.68 Other | | 0.05208 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52037e+06 ave 1.52037e+06 max 1.52037e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520374 Ave neighs/atom = 380.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.985530029309, Press = -1.98875852263084 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16489.364 -16489.364 -16628.365 -16628.365 268.90675 268.90675 44267.196 44267.196 -1921.4266 -1921.4266 16000 -16492.106 -16492.106 -16633.915 -16633.915 274.33973 274.33973 44192.166 44192.166 857.76455 857.76455 Loop time of 71.2468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.791 hours/ns, 14.036 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.608 | 70.608 | 70.608 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24498 | 0.24498 | 0.24498 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32907 | 0.32907 | 0.32907 | 0.0 | 0.46 Other | | 0.06483 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51936e+06 ave 1.51936e+06 max 1.51936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519360 Ave neighs/atom = 379.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.035086280746, Press = -5.11901608972386 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16492.106 -16492.106 -16633.915 -16633.915 274.33973 274.33973 44192.166 44192.166 857.76455 857.76455 17000 -16487.518 -16487.518 -16631.043 -16631.043 277.65915 277.65915 44210.854 44210.854 319.27027 319.27027 Loop time of 69.5 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.306 hours/ns, 14.388 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.98 | 68.98 | 68.98 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11319 | 0.11319 | 0.11319 | 0.0 | 0.16 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.36168 | 0.36168 | 0.36168 | 0.0 | 0.52 Other | | 0.0446 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52004e+06 ave 1.52004e+06 max 1.52004e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520036 Ave neighs/atom = 380.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.210677323891, Press = -0.569711369939202 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16487.518 -16487.518 -16631.043 -16631.043 277.65915 277.65915 44210.854 44210.854 319.27027 319.27027 18000 -16489.98 -16489.98 -16631.183 -16631.183 273.16686 273.16686 44226.108 44226.108 -368.59332 -368.59332 Loop time of 69.4033 on 1 procs for 1000 steps with 4000 atoms Performance: 1.245 ns/day, 19.279 hours/ns, 14.409 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.714 | 68.714 | 68.714 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19326 | 0.19326 | 0.19326 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.47172 | 0.47172 | 0.47172 | 0.0 | 0.68 Other | | 0.02468 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519972 Ave neighs/atom = 379.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20157224866, Press = -2.62868212980054 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16489.98 -16489.98 -16631.183 -16631.183 273.16686 273.16686 44226.108 44226.108 -368.59332 -368.59332 19000 -16495.9 -16495.9 -16637.712 -16637.712 274.34459 274.34459 44194.122 44194.122 497.90909 497.90909 Loop time of 65.9066 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.307 hours/ns, 15.173 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.097 | 65.097 | 65.097 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23216 | 0.23216 | 0.23216 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43286 | 0.43286 | 0.43286 | 0.0 | 0.66 Other | | 0.1445 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51967e+06 ave 1.51967e+06 max 1.51967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519670 Ave neighs/atom = 379.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.133263645651, Press = -1.6380656645324 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16495.9 -16495.9 -16637.712 -16637.712 274.34459 274.34459 44194.122 44194.122 497.90909 497.90909 20000 -16490.237 -16490.237 -16631.404 -16631.404 273.09807 273.09807 44225.35 44225.35 -337.93452 -337.93452 Loop time of 66.2001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.305 ns/day, 18.389 hours/ns, 15.106 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.624 | 65.624 | 65.624 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17349 | 0.17349 | 0.17349 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29853 | 0.29853 | 0.29853 | 0.0 | 0.45 Other | | 0.1041 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51998e+06 ave 1.51998e+06 max 1.51998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519982 Ave neighs/atom = 379.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.043084788745, Press = -0.50851552247479 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16490.237 -16490.237 -16631.404 -16631.404 273.09807 273.09807 44225.35 44225.35 -337.93452 -337.93452 21000 -16493.458 -16493.458 -16634.626 -16634.626 273.09885 273.09885 44224.892 44224.892 -571.45462 -571.45462 Loop time of 69.0885 on 1 procs for 1000 steps with 4000 atoms Performance: 1.251 ns/day, 19.191 hours/ns, 14.474 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.467 | 68.467 | 68.467 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23476 | 0.23476 | 0.23476 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34232 | 0.34232 | 0.34232 | 0.0 | 0.50 Other | | 0.0443 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519874 Ave neighs/atom = 379.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.973466904863, Press = -4.08581409525629 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation ion (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16448.114 -16448.114 -16606.515 -16606.515 306.43797 306.43797 44284.923 44284.923 -622.84679 -622.84679 22000 -16451.758 -16451.758 -16612.988 -16612.988 311.91104 311.91104 44311.262 44311.262 -2096.763 -2096.763 Loop time of 66.5934 on 1 procs for 1000 steps with 4000 atoms Performance: 1.297 ns/day, 18.498 hours/ns, 15.016 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.094 | 66.094 | 66.094 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094361 | 0.094361 | 0.094361 | 0.0 | 0.14 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.37962 | 0.37962 | 0.37962 | 0.0 | 0.57 Other | | 0.02543 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51954e+06 ave 1.51954e+06 max 1.51954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519542 Ave neighs/atom = 379.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.112226071864, Press = -1.89095521007215 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16451.758 -16451.758 -16612.988 -16612.988 311.91104 311.91104 44311.262 44311.262 -2096.763 -2096.763 23000 -16447.007 -16447.007 -16607.123 -16607.123 309.7557 309.7557 44373.869 44373.869 -4265.2456 -4265.2456 Loop time of 61.8493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.397 ns/day, 17.180 hours/ns, 16.168 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.349 | 61.349 | 61.349 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12074 | 0.12074 | 0.12074 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31614 | 0.31614 | 0.31614 | 0.0 | 0.51 Other | | 0.06375 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51912e+06 ave 1.51912e+06 max 1.51912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519122 Ave neighs/atom = 379.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.191836464993, Press = -0.705676978477807 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16447.007 -16447.007 -16607.123 -16607.123 309.7557 309.7557 44373.869 44373.869 -4265.2456 -4265.2456 24000 -16453.319 -16453.319 -16612.497 -16612.497 307.93989 307.93989 44311.194 44311.194 -2077.7702 -2077.7702 Loop time of 65.4901 on 1 procs for 1000 steps with 4000 atoms Performance: 1.319 ns/day, 18.192 hours/ns, 15.269 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.897 | 64.897 | 64.897 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092236 | 0.092236 | 0.092236 | 0.0 | 0.14 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.44684 | 0.44684 | 0.44684 | 0.0 | 0.68 Other | | 0.05398 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51852e+06 ave 1.51852e+06 max 1.51852e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518516 Ave neighs/atom = 379.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.243106632105, Press = 0.750599371422806 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16453.319 -16453.319 -16612.497 -16612.497 307.93989 307.93989 44311.194 44311.194 -2077.7702 -2077.7702 25000 -16446.952 -16446.952 -16609.028 -16609.028 313.54659 313.54659 44297.9 44297.9 -1256.4893 -1256.4893 Loop time of 63.6966 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.694 hours/ns, 15.699 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.102 | 63.102 | 63.102 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13337 | 0.13337 | 0.13337 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.36758 | 0.36758 | 0.36758 | 0.0 | 0.58 Other | | 0.09358 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51917e+06 ave 1.51917e+06 max 1.51917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519170 Ave neighs/atom = 379.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.320985728848, Press = 1.39713826972801 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16446.952 -16446.952 -16609.028 -16609.028 313.54659 313.54659 44297.9 44297.9 -1256.4893 -1256.4893 26000 -16449.43 -16449.43 -16610.889 -16610.889 312.35457 312.35457 44282.89 44282.89 -739.52454 -739.52454 Loop time of 63.5265 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.646 hours/ns, 15.741 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 | 62.787 | 62.787 | 62.787 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29054 | 0.29054 | 0.29054 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38498 | 0.38498 | 0.38498 | 0.0 | 0.61 Other | | 0.06373 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51971e+06 ave 1.51971e+06 max 1.51971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519714 Ave neighs/atom = 379.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.322519033975, Press = 1.95282632673104 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16449.43 -16449.43 -16610.889 -16610.889 312.35457 312.35457 44282.89 44282.89 -739.52454 -739.52454 27000 -16450.417 -16450.417 -16609.887 -16609.887 308.5055 308.5055 44270.804 44270.804 -243.07791 -243.07791 Loop time of 62.1314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.391 ns/day, 17.259 hours/ns, 16.095 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.671 | 61.671 | 61.671 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11725 | 0.11725 | 0.11725 | 0.0 | 0.19 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.29932 | 0.29932 | 0.29932 | 0.0 | 0.48 Other | | 0.0436 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51953e+06 ave 1.51953e+06 max 1.51953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519534 Ave neighs/atom = 379.884 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.338159648591, Press = 1.8350131993466 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16450.417 -16450.417 -16609.887 -16609.887 308.5055 308.5055 44270.804 44270.804 -243.07791 -243.07791 28000 -16447.791 -16447.791 -16610.812 -16610.812 315.37559 315.37559 44256.679 44256.679 361.50531 361.50531 Loop time of 59.919 on 1 procs for 1000 steps with 4000 atoms Performance: 1.442 ns/day, 16.644 hours/ns, 16.689 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.31 | 59.31 | 59.31 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21062 | 0.21062 | 0.21062 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37483 | 0.37483 | 0.37483 | 0.0 | 0.63 Other | | 0.02379 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51969e+06 ave 1.51969e+06 max 1.51969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519686 Ave neighs/atom = 379.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.341456269706, Press = 2.77363595038472 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16447.791 -16447.791 -16610.812 -16610.812 315.37559 315.37559 44256.679 44256.679 361.50531 361.50531 29000 -16453.264 -16453.264 -16615.594 -16615.594 314.03872 314.03872 44212.559 44212.559 1822.5234 1822.5234 Loop time of 59.9396 on 1 procs for 1000 steps with 4000 atoms Performance: 1.441 ns/day, 16.650 hours/ns, 16.683 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.33 | 59.33 | 59.33 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19837 | 0.19837 | 0.19837 | 0.0 | 0.33 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.34725 | 0.34725 | 0.34725 | 0.0 | 0.58 Other | | 0.06417 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519856 Ave neighs/atom = 379.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.260706681562, Press = 3.43011618253354 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16453.264 -16453.264 -16615.594 -16615.594 314.03872 314.03872 44212.559 44212.559 1822.5234 1822.5234 30000 -16447.167 -16447.167 -16610.743 -16610.743 316.4502 316.4502 44225.496 44225.496 1641.4401 1641.4401 Loop time of 61.9383 on 1 procs for 1000 steps with 4000 atoms Performance: 1.395 ns/day, 17.205 hours/ns, 16.145 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.351 | 61.351 | 61.351 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1621 | 0.1621 | 0.1621 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37701 | 0.37701 | 0.37701 | 0.0 | 0.61 Other | | 0.04799 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52028e+06 ave 1.52028e+06 max 1.52028e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520276 Ave neighs/atom = 380.069 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.1971345424, Press = 1.58001108355667 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16447.167 -16447.167 -16610.743 -16610.743 316.4502 316.4502 44225.496 44225.496 1641.4401 1641.4401 31000 -16450.159 -16450.159 -16612.148 -16612.148 313.37875 313.37875 44235.418 44235.418 1112.4839 1112.4839 Loop time of 60.1708 on 1 procs for 1000 steps with 4000 atoms Performance: 1.436 ns/day, 16.714 hours/ns, 16.619 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.632 | 59.632 | 59.632 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16211 | 0.16211 | 0.16211 | 0.0 | 0.27 Output | 2.6226e-05 | 2.6226e-05 | 2.628e-05 | 0.0 | 0.00 Modify | 0.34664 | 0.34664 | 0.34664 | 0.0 | 0.56 Other | | 0.0439 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51941e+06 ave 1.51941e+06 max 1.51941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519406 Ave neighs/atom = 379.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.215218644338, Press = -3.78812595455494 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16470.468 -16470.468 -16623.291 -16623.291 295.64554 295.64554 44308.876 44308.876 -2932.9423 -2932.9423 32000 -16471.077 -16471.077 -16621.742 -16621.742 291.47051 291.47051 44250.74 44250.74 -493.15522 -493.15522 Loop time of 57.1323 on 1 procs for 1000 steps with 4000 atoms Performance: 1.512 ns/day, 15.870 hours/ns, 17.503 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.53 | 56.53 | 56.53 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21438 | 0.21438 | 0.21438 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34478 | 0.34478 | 0.34478 | 0.0 | 0.60 Other | | 0.04358 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51912e+06 ave 1.51912e+06 max 1.51912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519124 Ave neighs/atom = 379.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.174108363218, Press = -4.70131193915851 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16471.077 -16471.077 -16621.742 -16621.742 291.47051 291.47051 44250.74 44250.74 -493.15522 -493.15522 33000 -16470.721 -16470.721 -16622.949 -16622.949 294.49568 294.49568 44220.468 44220.468 703.90996 703.90996 Loop time of 50.9768 on 1 procs for 1000 steps with 4000 atoms Performance: 1.695 ns/day, 14.160 hours/ns, 19.617 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.561 | 50.561 | 50.561 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14936 | 0.14936 | 0.14936 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24331 | 0.24331 | 0.24331 | 0.0 | 0.48 Other | | 0.02279 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51968e+06 ave 1.51968e+06 max 1.51968e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519676 Ave neighs/atom = 379.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.12012563628, Press = -2.55708582936043 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16470.721 -16470.721 -16622.949 -16622.949 294.49568 294.49568 44220.468 44220.468 703.90996 703.90996 34000 -16468.384 -16468.384 -16618.823 -16618.823 291.03404 291.03404 44214.431 44214.431 1222.7268 1222.7268 Loop time of 52.354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.650 ns/day, 14.543 hours/ns, 19.101 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.942 | 51.942 | 51.942 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14818 | 0.14818 | 0.14818 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22142 | 0.22142 | 0.22142 | 0.0 | 0.42 Other | | 0.04276 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519974 Ave neighs/atom = 379.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.150433265307, Press = -1.6781800913496 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16468.384 -16468.384 -16618.823 -16618.823 291.03404 291.03404 44214.431 44214.431 1222.7268 1222.7268 35000 -16474.556 -16474.556 -16625.863 -16625.863 292.71374 292.71374 44213.749 44213.749 742.13543 742.13543 Loop time of 52.8196 on 1 procs for 1000 steps with 4000 atoms Performance: 1.636 ns/day, 14.672 hours/ns, 18.932 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.306 | 52.306 | 52.306 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12768 | 0.12768 | 0.12768 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36271 | 0.36271 | 0.36271 | 0.0 | 0.69 Other | | 0.02331 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52001e+06 ave 1.52001e+06 max 1.52001e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520014 Ave neighs/atom = 380.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.112098076612, Press = -0.710341980549466 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16474.556 -16474.556 -16625.863 -16625.863 292.71374 292.71374 44213.749 44213.749 742.13543 742.13543 36000 -16473.414 -16473.414 -16622.419 -16622.419 288.26181 288.26181 44256.125 44256.125 -789.45066 -789.45066 Loop time of 53.6151 on 1 procs for 1000 steps with 4000 atoms Performance: 1.611 ns/day, 14.893 hours/ns, 18.651 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.081 | 53.081 | 53.081 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10847 | 0.10847 | 0.10847 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32244 | 0.32244 | 0.32244 | 0.0 | 0.60 Other | | 0.103 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519918 Ave neighs/atom = 379.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.109188703197, Press = 0.722824506902494 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16473.414 -16473.414 -16622.419 -16622.419 288.26181 288.26181 44256.125 44256.125 -789.45066 -789.45066 37000 -16469.362 -16469.362 -16622.124 -16622.124 295.5302 295.5302 44313.716 44313.716 -3042.4281 -3042.4281 Loop time of 51.8637 on 1 procs for 1000 steps with 4000 atoms Performance: 1.666 ns/day, 14.407 hours/ns, 19.281 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.329 | 51.329 | 51.329 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12893 | 0.12893 | 0.12893 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36289 | 0.36289 | 0.36289 | 0.0 | 0.70 Other | | 0.04309 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51959e+06 ave 1.51959e+06 max 1.51959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519594 Ave neighs/atom = 379.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.127402554025, Press = -0.809206409245728 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16469.362 -16469.362 -16622.124 -16622.124 295.5302 295.5302 44313.716 44313.716 -3042.4281 -3042.4281 38000 -16473.931 -16473.931 -16623.726 -16623.726 289.78914 289.78914 44273.39 44273.39 -1599.6824 -1599.6824 Loop time of 53.0302 on 1 procs for 1000 steps with 4000 atoms Performance: 1.629 ns/day, 14.731 hours/ns, 18.857 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.356 | 52.356 | 52.356 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18878 | 0.18878 | 0.18878 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38284 | 0.38284 | 0.38284 | 0.0 | 0.72 Other | | 0.103 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.519e+06 ave 1.519e+06 max 1.519e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519000 Ave neighs/atom = 379.75 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.114595002488, Press = -2.40292221443894 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16473.931 -16473.931 -16623.726 -16623.726 289.78914 289.78914 44273.39 44273.39 -1599.6824 -1599.6824 39000 -16470.532 -16470.532 -16620.573 -16620.573 290.26478 290.26478 44241.506 44241.506 -43.205036 -43.205036 Loop time of 50.793 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.109 hours/ns, 19.688 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.306 | 50.306 | 50.306 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12954 | 0.12954 | 0.12954 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32399 | 0.32399 | 0.32399 | 0.0 | 0.64 Other | | 0.03327 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51954e+06 ave 1.51954e+06 max 1.51954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519536 Ave neighs/atom = 379.884 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.05973134313, Press = -2.79713447935407 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16470.532 -16470.532 -16620.573 -16620.573 290.26478 290.26478 44241.506 44241.506 -43.205036 -43.205036 40000 -16472.528 -16472.528 -16624.235 -16624.235 293.4862 293.4862 44205.705 44205.705 1235.3587 1235.3587 Loop time of 47.5548 on 1 procs for 1000 steps with 4000 atoms Performance: 1.817 ns/day, 13.210 hours/ns, 21.028 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.1 | 47.1 | 47.1 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10916 | 0.10916 | 0.10916 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26277 | 0.26277 | 0.26277 | 0.0 | 0.55 Other | | 0.0832 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519916 Ave neighs/atom = 379.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.053149145143, Press = -2.28232261406639 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16472.528 -16472.528 -16624.235 -16624.235 293.4862 293.4862 44205.705 44205.705 1235.3587 1235.3587 41000 -16469.48 -16469.48 -16622.714 -16622.714 296.44186 296.44186 44205.087 44205.087 1389.852 1389.852 Loop time of 47.8366 on 1 procs for 1000 steps with 4000 atoms Performance: 1.806 ns/day, 13.288 hours/ns, 20.904 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.32 | 47.32 | 47.32 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18975 | 0.18975 | 0.18975 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30333 | 0.30333 | 0.30333 | 0.0 | 0.63 Other | | 0.02312 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52018e+06 ave 1.52018e+06 max 1.52018e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520182 Ave neighs/atom = 380.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.000983932425, Press = -1.2222730835608 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16469.48 -16469.48 -16622.714 -16622.714 296.44186 296.44186 44205.087 44205.087 1389.852 1389.852 42000 -16473.995 -16473.995 -16624.657 -16624.657 291.46564 291.46564 44212.622 44212.622 856.84346 856.84346 Loop time of 48.7518 on 1 procs for 1000 steps with 4000 atoms Performance: 1.772 ns/day, 13.542 hours/ns, 20.512 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.358 | 48.358 | 48.358 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088475 | 0.088475 | 0.088475 | 0.0 | 0.18 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.28239 | 0.28239 | 0.28239 | 0.0 | 0.58 Other | | 0.02299 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52016e+06 ave 1.52016e+06 max 1.52016e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520160 Ave neighs/atom = 380.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.97805993508, Press = -0.66891312861785 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16473.995 -16473.995 -16624.657 -16624.657 291.46564 291.46564 44212.622 44212.622 856.84346 856.84346 43000 -16471.845 -16471.845 -16622.098 -16622.098 290.67543 290.67543 44238.836 44238.836 -67.469923 -67.469923 Loop time of 48.7911 on 1 procs for 1000 steps with 4000 atoms Performance: 1.771 ns/day, 13.553 hours/ns, 20.496 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.188 | 48.188 | 48.188 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14969 | 0.14969 | 0.14969 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43082 | 0.43082 | 0.43082 | 0.0 | 0.88 Other | | 0.02278 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519816 Ave neighs/atom = 379.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.983461546128, Press = -0.745650702534124 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16471.845 -16471.845 -16622.098 -16622.098 290.67543 290.67543 44238.836 44238.836 -67.469923 -67.469923 44000 -16472.195 -16472.195 -16619.377 -16619.377 284.73387 284.73387 44262.542 44262.542 -872.71531 -872.71531 Loop time of 59.641 on 1 procs for 1000 steps with 4000 atoms Performance: 1.449 ns/day, 16.567 hours/ns, 16.767 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 | 59.202 | 59.202 | 59.202 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070246 | 0.070246 | 0.070246 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29552 | 0.29552 | 0.29552 | 0.0 | 0.50 Other | | 0.07353 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51977e+06 ave 1.51977e+06 max 1.51977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519770 Ave neighs/atom = 379.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.929046229384, Press = -0.91657974700451 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16472.195 -16472.195 -16619.377 -16619.377 284.73387 284.73387 44262.542 44262.542 -872.71531 -872.71531 45000 -16472.121 -16472.121 -16621.5 -16621.5 288.98414 288.98414 44291.788 44291.788 -2166.5569 -2166.5569 Loop time of 59.8767 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.632 hours/ns, 16.701 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 | 59.327 | 59.327 | 59.327 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16067 | 0.16067 | 0.16067 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3259 | 0.3259 | 0.3259 | 0.0 | 0.54 Other | | 0.06357 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51969e+06 ave 1.51969e+06 max 1.51969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519690 Ave neighs/atom = 379.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.927050373583, Press = -2.07162189382922 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16472.121 -16472.121 -16621.5 -16621.5 288.98414 288.98414 44291.788 44291.788 -2166.5569 -2166.5569 46000 -16466.895 -16466.895 -16621.359 -16621.359 298.82081 298.82081 44269.682 44269.682 -1130.5529 -1130.5529 Loop time of 60.1802 on 1 procs for 1000 steps with 4000 atoms Performance: 1.436 ns/day, 16.717 hours/ns, 16.617 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.711 | 59.711 | 59.711 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13043 | 0.13043 | 0.13043 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.27474 | 0.27474 | 0.27474 | 0.0 | 0.46 Other | | 0.06356 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51921e+06 ave 1.51921e+06 max 1.51921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519210 Ave neighs/atom = 379.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.90723621445, Press = -3.12224660692624 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16466.895 -16466.895 -16621.359 -16621.359 298.82081 298.82081 44269.682 44269.682 -1130.5529 -1130.5529 47000 -16473.768 -16473.768 -16623.178 -16623.178 289.04412 289.04412 44215.849 44215.849 817.26504 817.26504 Loop time of 59.8546 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.626 hours/ns, 16.707 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.376 | 59.376 | 59.376 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090195 | 0.090195 | 0.090195 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36501 | 0.36501 | 0.36501 | 0.0 | 0.61 Other | | 0.02344 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51953e+06 ave 1.51953e+06 max 1.51953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519530 Ave neighs/atom = 379.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905478323197, Press = -2.07410386522991 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16473.768 -16473.768 -16623.178 -16623.178 289.04412 289.04412 44215.849 44215.849 817.26504 817.26504 48000 -16468.711 -16468.711 -16621.656 -16621.656 295.88238 295.88238 44217.109 44217.109 949.3935 949.3935 Loop time of 59.2148 on 1 procs for 1000 steps with 4000 atoms Performance: 1.459 ns/day, 16.449 hours/ns, 16.888 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.506 | 58.506 | 58.506 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24044 | 0.24044 | 0.24044 | 0.0 | 0.41 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.405 | 0.405 | 0.405 | 0.0 | 0.68 Other | | 0.0634 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519836 Ave neighs/atom = 379.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900129706572, Press = -1.14666812596997 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16468.711 -16468.711 -16621.656 -16621.656 295.88238 295.88238 44217.109 44217.109 949.3935 949.3935 49000 -16473.16 -16473.16 -16625.882 -16625.882 295.45115 295.45115 44215.52 44215.52 729.90562 729.90562 Loop time of 59.4585 on 1 procs for 1000 steps with 4000 atoms Performance: 1.453 ns/day, 16.516 hours/ns, 16.818 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.976 | 58.976 | 58.976 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14228 | 0.14228 | 0.14228 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27606 | 0.27606 | 0.27606 | 0.0 | 0.46 Other | | 0.06385 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 380 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.860553784317, Press = -0.537050960678916 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16473.16 -16473.16 -16625.882 -16625.882 295.45115 295.45115 44215.52 44215.52 729.90562 729.90562 50000 -16467.681 -16467.681 -16619.226 -16619.226 293.17331 293.17331 44247.721 44247.721 -155.89469 -155.89469 Loop time of 60.6968 on 1 procs for 1000 steps with 4000 atoms Performance: 1.423 ns/day, 16.860 hours/ns, 16.475 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.077 | 60.077 | 60.077 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15049 | 0.15049 | 0.15049 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32532 | 0.32532 | 0.32532 | 0.0 | 0.54 Other | | 0.1437 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51999e+06 ave 1.51999e+06 max 1.51999e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519992 Ave neighs/atom = 379.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868289529434, Press = -0.117668290189466 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16467.681 -16467.681 -16619.226 -16619.226 293.17331 293.17331 44247.721 44247.721 -155.89469 -155.89469 51000 -16473.157 -16473.157 -16623.012 -16623.012 289.90632 289.90632 44292.058 44292.058 -2321.579 -2321.579 Loop time of 59.6837 on 1 procs for 1000 steps with 4000 atoms Performance: 1.448 ns/day, 16.579 hours/ns, 16.755 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 | 59.028 | 59.028 | 59.028 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27143 | 0.27143 | 0.27143 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32023 | 0.32023 | 0.32023 | 0.0 | 0.54 Other | | 0.06371 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51965e+06 ave 1.51965e+06 max 1.51965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519650 Ave neighs/atom = 379.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8864549417, Press = -0.43517810662084 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16473.157 -16473.157 -16623.012 -16623.012 289.90632 289.90632 44292.058 44292.058 -2321.579 -2321.579 52000 -16465.71 -16465.71 -16620.221 -16620.221 298.9133 298.9133 44312.064 44312.064 -2778.1857 -2778.1857 Loop time of 56.4786 on 1 procs for 1000 steps with 4000 atoms Performance: 1.530 ns/day, 15.689 hours/ns, 17.706 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.925 | 55.925 | 55.925 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11087 | 0.11087 | 0.11087 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4195 | 0.4195 | 0.4195 | 0.0 | 0.74 Other | | 0.02354 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51933e+06 ave 1.51933e+06 max 1.51933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519334 Ave neighs/atom = 379.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.916075944455, Press = -1.88467419147099 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16465.71 -16465.71 -16620.221 -16620.221 298.9133 298.9133 44312.064 44312.064 -2778.1857 -2778.1857 53000 -16471.747 -16471.747 -16622.641 -16622.641 291.91376 291.91376 44244.97 44244.97 -284.40869 -284.40869 Loop time of 57.1199 on 1 procs for 1000 steps with 4000 atoms Performance: 1.513 ns/day, 15.867 hours/ns, 17.507 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.536 | 56.536 | 56.536 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09061 | 0.09061 | 0.09061 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47006 | 0.47006 | 0.47006 | 0.0 | 0.82 Other | | 0.02345 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51906e+06 ave 1.51906e+06 max 1.51906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519062 Ave neighs/atom = 379.765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.946731916711, Press = -1.60492440528952 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16471.747 -16471.747 -16622.641 -16622.641 291.91376 291.91376 44244.97 44244.97 -284.40869 -284.40869 54000 -16461.501 -16461.501 -16618.398 -16618.398 303.52933 303.52933 44239.802 44239.802 378.0251 378.0251 Loop time of 58.0951 on 1 procs for 1000 steps with 4000 atoms Performance: 1.487 ns/day, 16.138 hours/ns, 17.213 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.655 | 57.655 | 57.655 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13051 | 0.13051 | 0.13051 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28621 | 0.28621 | 0.28621 | 0.0 | 0.49 Other | | 0.02338 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51967e+06 ave 1.51967e+06 max 1.51967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519666 Ave neighs/atom = 379.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.989570128189, Press = -1.43491210196023 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16461.501 -16461.501 -16618.398 -16618.398 303.52933 303.52933 44239.802 44239.802 378.0251 378.0251 55000 -16471.288 -16471.288 -16621.395 -16621.395 290.39308 290.39308 44219.529 44219.529 842.1415 842.1415 Loop time of 54.5316 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.148 hours/ns, 18.338 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.094 | 54.094 | 54.094 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13024 | 0.13024 | 0.13024 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28393 | 0.28393 | 0.28393 | 0.0 | 0.52 Other | | 0.02337 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519868 Ave neighs/atom = 379.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.011602488929, Press = -0.943161576869068 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16471.288 -16471.288 -16621.395 -16621.395 290.39308 290.39308 44219.529 44219.529 842.1415 842.1415 56000 -16463.038 -16463.038 -16617.905 -16617.905 299.60089 299.60089 44226.467 44226.467 905.29281 905.29281 Loop time of 54.5976 on 1 procs for 1000 steps with 4000 atoms Performance: 1.582 ns/day, 15.166 hours/ns, 18.316 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.045 | 54.045 | 54.045 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17034 | 0.17034 | 0.17034 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33895 | 0.33895 | 0.33895 | 0.0 | 0.62 Other | | 0.04349 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52004e+06 ave 1.52004e+06 max 1.52004e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520036 Ave neighs/atom = 380.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.04720421981, Press = -0.360578849971732 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16463.038 -16463.038 -16617.905 -16617.905 299.60089 299.60089 44226.467 44226.467 905.29281 905.29281 57000 -16472.418 -16472.418 -16622.307 -16622.307 289.97036 289.97036 44259.732 44259.732 -924.9628 -924.9628 Loop time of 54.9562 on 1 procs for 1000 steps with 4000 atoms Performance: 1.572 ns/day, 15.266 hours/ns, 18.196 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 | 54.457 | 54.457 | 54.457 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1505 | 0.1505 | 0.1505 | 0.0 | 0.27 Output | 0.02009 | 0.02009 | 0.02009 | 0.0 | 0.04 Modify | 0.28441 | 0.28441 | 0.28441 | 0.0 | 0.52 Other | | 0.04388 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52009e+06 ave 1.52009e+06 max 1.52009e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520090 Ave neighs/atom = 380.022 Neighbor list builds = 0 Dangerous builds = 0 44238.6615641314 LAMMPS calculation completed