LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.45711 5.45711 5.45711 Created orthogonal box = (0 0 0) to (54.5711 54.5711 54.5711) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.000766039 secs Initial system volume: 162513.436448064 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 = 5.78935 ghost atom cutoff = 5.78935 binsize = 2.89467, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78935 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22374.259 -22374.259 -22718.72 -22718.72 333.15 333.15 162513.44 162513.44 2263.9678 2263.9678 1000 -21998.74 -21998.74 -22336.864 -22336.864 327.02153 327.02153 163857.93 163857.93 -363.04519 -363.04519 Loop time of 93.4825 on 1 procs for 1000 steps with 8000 atoms Performance: 0.924 ns/day, 25.967 hours/ns, 10.697 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.705 | 92.705 | 92.705 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13358 | 0.13358 | 0.13358 | 0.0 | 0.14 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.54804 | 0.54804 | 0.54804 | 0.0 | 0.59 Other | | 0.09597 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 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) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -21998.74 -21998.74 -22336.864 -22336.864 327.02153 327.02153 163857.93 163857.93 -363.04519 -363.04519 2000 -22038.045 -22038.045 -22384.397 -22384.397 334.97913 334.97913 163795.32 163795.32 -442.5349 -442.5349 Loop time of 102.657 on 1 procs for 1000 steps with 8000 atoms Performance: 0.842 ns/day, 28.516 hours/ns, 9.741 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.69 | 101.69 | 101.69 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13408 | 0.13408 | 0.13408 | 0.0 | 0.13 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.69332 | 0.69332 | 0.69332 | 0.0 | 0.68 Other | | 0.1362 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275914 ave 275914 max 275914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275914 Ave neighs/atom = 34.4892 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) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22038.045 -22038.045 -22384.397 -22384.397 334.97913 334.97913 163795.32 163795.32 -442.5349 -442.5349 3000 -22014.11 -22014.11 -22362.185 -22362.185 336.64487 336.64487 163679.98 163679.98 216.99101 216.99101 Loop time of 99.1454 on 1 procs for 1000 steps with 8000 atoms Performance: 0.871 ns/day, 27.540 hours/ns, 10.086 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 | 98.364 | 98.364 | 98.364 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093616 | 0.093616 | 0.093616 | 0.0 | 0.09 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.6122 | 0.6122 | 0.6122 | 0.0 | 0.62 Other | | 0.07589 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275310 ave 275310 max 275310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275310 Ave neighs/atom = 34.4138 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) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22014.11 -22014.11 -22362.185 -22362.185 336.64487 336.64487 163679.98 163679.98 216.99101 216.99101 4000 -22027.793 -22027.793 -22383.257 -22383.257 343.79132 343.79132 163741.46 163741.46 19.708815 19.708815 Loop time of 97.2404 on 1 procs for 1000 steps with 8000 atoms Performance: 0.889 ns/day, 27.011 hours/ns, 10.284 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 | 96.439 | 96.439 | 96.439 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093967 | 0.093967 | 0.093967 | 0.0 | 0.10 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.65165 | 0.65165 | 0.65165 | 0.0 | 0.67 Other | | 0.05616 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275726 ave 275726 max 275726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275726 Ave neighs/atom = 34.4657 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) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22027.793 -22027.793 -22383.257 -22383.257 343.79132 343.79132 163741.46 163741.46 19.708815 19.708815 5000 -22023.763 -22023.763 -22373.933 -22373.933 338.67126 338.67126 163856.3 163856.3 -503.53328 -503.53328 Loop time of 89.4919 on 1 procs for 1000 steps with 8000 atoms Performance: 0.965 ns/day, 24.859 hours/ns, 11.174 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 | 88.665 | 88.665 | 88.665 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15563 | 0.15563 | 0.15563 | 0.0 | 0.17 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.55371 | 0.55371 | 0.55371 | 0.0 | 0.62 Other | | 0.1171 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 274982 ave 274982 max 274982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274982 Ave neighs/atom = 34.3728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.676426527189, Press = 159.515544491132 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22023.763 -22023.763 -22373.933 -22373.933 338.67126 338.67126 163856.3 163856.3 -503.53328 -503.53328 6000 -22020.862 -22020.862 -22366.003 -22366.003 333.80809 333.80809 163494.21 163494.21 955.7898 955.7898 Loop time of 88.741 on 1 procs for 1000 steps with 8000 atoms Performance: 0.974 ns/day, 24.650 hours/ns, 11.269 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 | 87.949 | 87.949 | 87.949 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11587 | 0.11587 | 0.11587 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.61893 | 0.61893 | 0.61893 | 0.0 | 0.70 Other | | 0.05746 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275188 ave 275188 max 275188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275188 Ave neighs/atom = 34.3985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.531345714124, Press = 24.5194103589627 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22020.862 -22020.862 -22366.003 -22366.003 333.80809 333.80809 163494.21 163494.21 955.7898 955.7898 7000 -22029.665 -22029.665 -22374.437 -22374.437 333.45067 333.45067 163726.12 163726.12 -14.13539 -14.13539 Loop time of 90.1468 on 1 procs for 1000 steps with 8000 atoms Performance: 0.958 ns/day, 25.041 hours/ns, 11.093 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.173 | 89.173 | 89.173 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11559 | 0.11559 | 0.11559 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.76036 | 0.76036 | 0.76036 | 0.0 | 0.84 Other | | 0.09799 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275946 ave 275946 max 275946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275946 Ave neighs/atom = 34.4933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.134793412832, Press = -7.07430553132007 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22029.665 -22029.665 -22374.437 -22374.437 333.45067 333.45067 163726.12 163726.12 -14.13539 -14.13539 8000 -22017.513 -22017.513 -22361.532 -22361.532 332.72251 332.72251 163844.54 163844.54 -366.64423 -366.64423 Loop time of 103.604 on 1 procs for 1000 steps with 8000 atoms Performance: 0.834 ns/day, 28.779 hours/ns, 9.652 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 | 102.64 | 102.64 | 102.64 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11342 | 0.11342 | 0.11342 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.80707 | 0.80707 | 0.80707 | 0.0 | 0.78 Other | | 0.0464 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275158 ave 275158 max 275158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275158 Ave neighs/atom = 34.3948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.078594162934, Press = 3.97955724279526 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22017.513 -22017.513 -22361.532 -22361.532 332.72251 332.72251 163844.54 163844.54 -366.64423 -366.64423 9000 -22027.527 -22027.527 -22372.728 -22372.728 333.86634 333.86634 163636.38 163636.38 394.59239 394.59239 Loop time of 97.6385 on 1 procs for 1000 steps with 8000 atoms Performance: 0.885 ns/day, 27.122 hours/ns, 10.242 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.71 | 96.71 | 96.71 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094196 | 0.094196 | 0.094196 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.73804 | 0.73804 | 0.73804 | 0.0 | 0.76 Other | | 0.0961 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275342 ave 275342 max 275342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275342 Ave neighs/atom = 34.4177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.038252137322, Press = 3.7734121264697 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22027.527 -22027.527 -22372.728 -22372.728 333.86634 333.86634 163636.38 163636.38 394.59239 394.59239 10000 -22024.461 -22024.461 -22360.659 -22360.659 325.15787 325.15787 163712.64 163712.64 101.05312 101.05312 Loop time of 96.2953 on 1 procs for 1000 steps with 8000 atoms Performance: 0.897 ns/day, 26.749 hours/ns, 10.385 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.268 | 95.268 | 95.268 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1736 | 0.1736 | 0.1736 | 0.0 | 0.18 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.75762 | 0.75762 | 0.75762 | 0.0 | 0.79 Other | | 0.0962 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275558 ave 275558 max 275558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275558 Ave neighs/atom = 34.4447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.168892330686, Press = -2.76106792717843 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22024.461 -22024.461 -22360.659 -22360.659 325.15787 325.15787 163712.64 163712.64 101.05312 101.05312 11000 -22018.6 -22018.6 -22369.674 -22369.674 339.54488 339.54488 163946.44 163946.44 -777.96267 -777.96267 Loop time of 99.0916 on 1 procs for 1000 steps with 8000 atoms Performance: 0.872 ns/day, 27.525 hours/ns, 10.092 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 | 98.041 | 98.041 | 98.041 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11308 | 0.11308 | 0.11308 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.86066 | 0.86066 | 0.86066 | 0.0 | 0.87 Other | | 0.07662 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275624 ave 275624 max 275624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275624 Ave neighs/atom = 34.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.222971758654, Press = 2.48639792350881 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22018.6 -22018.6 -22369.674 -22369.674 339.54488 339.54488 163946.44 163946.44 -777.96267 -777.96267 12000 -22027.147 -22027.147 -22357.109 -22357.109 319.12725 319.12725 163535.66 163535.66 698.11433 698.11433 Loop time of 92.7103 on 1 procs for 1000 steps with 8000 atoms Performance: 0.932 ns/day, 25.753 hours/ns, 10.786 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.914 | 91.914 | 91.914 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053231 | 0.053231 | 0.053231 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.6867 | 0.6867 | 0.6867 | 0.0 | 0.74 Other | | 0.05602 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 274974 ave 274974 max 274974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274974 Ave neighs/atom = 34.3717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.314745178397, Press = 4.76502310455595 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22027.147 -22027.147 -22357.109 -22357.109 319.12725 319.12725 163535.66 163535.66 698.11433 698.11433 13000 -22032.081 -22032.081 -22369.608 -22369.608 326.44394 326.44394 163711.92 163711.92 4.9709044 4.9709044 Loop time of 99.3264 on 1 procs for 1000 steps with 8000 atoms Performance: 0.870 ns/day, 27.591 hours/ns, 10.068 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.557 | 98.557 | 98.557 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12792 | 0.12792 | 0.12792 | 0.0 | 0.13 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.58588 | 0.58588 | 0.58588 | 0.0 | 0.59 Other | | 0.05535 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275860 ave 275860 max 275860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275860 Ave neighs/atom = 34.4825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.169941242135, Press = -1.04882582224151 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22032.081 -22032.081 -22369.608 -22369.608 326.44394 326.44394 163711.92 163711.92 4.9709044 4.9709044 14000 -22024.281 -22024.281 -22366.972 -22366.972 331.438 331.438 163809.52 163809.52 -279.45213 -279.45213 Loop time of 106.92 on 1 procs for 1000 steps with 8000 atoms Performance: 0.808 ns/day, 29.700 hours/ns, 9.353 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 | 105.95 | 105.95 | 105.95 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11521 | 0.11521 | 0.11521 | 0.0 | 0.11 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.75764 | 0.75764 | 0.75764 | 0.0 | 0.71 Other | | 0.09609 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275380 ave 275380 max 275380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275380 Ave neighs/atom = 34.4225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.140200386491, Press = 1.08818049615578 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22024.281 -22024.281 -22366.972 -22366.972 331.438 331.438 163809.52 163809.52 -279.45213 -279.45213 15000 -22023.71 -22023.71 -22365.575 -22365.575 330.63968 330.63968 163660.02 163660.02 290.96605 290.96605 Loop time of 110.943 on 1 procs for 1000 steps with 8000 atoms Performance: 0.779 ns/day, 30.817 hours/ns, 9.014 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 | 109.78 | 109.78 | 109.78 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093212 | 0.093212 | 0.093212 | 0.0 | 0.08 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.91437 | 0.91437 | 0.91437 | 0.0 | 0.82 Other | | 0.1568 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275306 ave 275306 max 275306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275306 Ave neighs/atom = 34.4132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.071607582773, Press = 1.6033836299017 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22023.71 -22023.71 -22365.575 -22365.575 330.63968 330.63968 163660.02 163660.02 290.96605 290.96605 16000 -22031.681 -22031.681 -22376.783 -22376.783 333.77044 333.77044 163682.88 163682.88 150.4804 150.4804 Loop time of 105.728 on 1 procs for 1000 steps with 8000 atoms Performance: 0.817 ns/day, 29.369 hours/ns, 9.458 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.77 | 104.77 | 104.77 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14345 | 0.14345 | 0.14345 | 0.0 | 0.14 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.68334 | 0.68334 | 0.68334 | 0.0 | 0.65 Other | | 0.1297 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275438 ave 275438 max 275438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275438 Ave neighs/atom = 34.4297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.024132629544, Press = -1.32532862744291 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22031.681 -22031.681 -22376.783 -22376.783 333.77044 333.77044 163682.88 163682.88 150.4804 150.4804 17000 -22020.583 -22020.583 -22361.948 -22361.948 330.15566 330.15566 164033.89 164033.89 -1166.2797 -1166.2797 Loop time of 104.257 on 1 procs for 1000 steps with 8000 atoms Performance: 0.829 ns/day, 28.960 hours/ns, 9.592 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 | 103.33 | 103.33 | 103.33 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18464 | 0.18464 | 0.18464 | 0.0 | 0.18 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.64953 | 0.64953 | 0.64953 | 0.0 | 0.62 Other | | 0.0961 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275212 ave 275212 max 275212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275212 Ave neighs/atom = 34.4015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.054839507714, Press = 0.956829454409674 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22020.583 -22020.583 -22361.948 -22361.948 330.15566 330.15566 164033.89 164033.89 -1166.2797 -1166.2797 18000 -22022.742 -22022.742 -22388.208 -22388.208 353.46467 353.46467 163621.48 163621.48 486.95195 486.95195 Loop time of 101.906 on 1 procs for 1000 steps with 8000 atoms Performance: 0.848 ns/day, 28.307 hours/ns, 9.813 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 | 100.89 | 100.89 | 100.89 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14372 | 0.14372 | 0.14372 | 0.0 | 0.14 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.7946 | 0.7946 | 0.7946 | 0.0 | 0.78 Other | | 0.07604 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275056 ave 275056 max 275056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275056 Ave neighs/atom = 34.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.075168840497, Press = 2.22082937760447 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22022.742 -22022.742 -22388.208 -22388.208 353.46467 353.46467 163621.48 163621.48 486.95195 486.95195 19000 -22027.929 -22027.929 -22375.235 -22375.235 335.9017 335.9017 163642.39 163642.39 334.003 334.003 Loop time of 102.278 on 1 procs for 1000 steps with 8000 atoms Performance: 0.845 ns/day, 28.411 hours/ns, 9.777 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.49 | 101.49 | 101.49 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093184 | 0.093184 | 0.093184 | 0.0 | 0.09 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.63546 | 0.63546 | 0.63546 | 0.0 | 0.62 Other | | 0.05594 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 274864 ave 274864 max 274864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274864 Ave neighs/atom = 34.358 Neighbor list builds = 0 Dangerousngerous builds = 0 flag: Temp = 293.002676724436, Press = -1.47247425868754 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22116.54 -22116.54 -22414.66 -22414.66 288.33004 288.33004 163553.44 163553.44 98.885365 98.885365 20000 -22106.164 -22106.164 -22413.441 -22413.441 297.1876 297.1876 163572.58 163572.58 58.763333 58.763333 Loop time of 99.257 on 1 procs for 1000 steps with 8000 atoms Performance: 0.870 ns/day, 27.571 hours/ns, 10.075 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 | 98.276 | 98.276 | 98.276 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13353 | 0.13353 | 0.13353 | 0.0 | 0.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.79521 | 0.79521 | 0.79521 | 0.0 | 0.80 Other | | 0.052 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 274604 ave 274604 max 274604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274604 Ave neighs/atom = 34.3255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.931815342201, Press = -1.17362182516079 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22106.164 -22106.164 -22413.441 -22413.441 297.1876 297.1876 163572.58 163572.58 58.763333 58.763333 21000 -22103.595 -22103.595 -22410.814 -22410.814 297.13163 297.13163 163562.99 163562.99 152.50398 152.50398 Loop time of 97.0756 on 1 procs for 1000 steps with 8000 atoms Performance: 0.890 ns/day, 26.965 hours/ns, 10.301 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.237 | 96.237 | 96.237 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093929 | 0.093929 | 0.093929 | 0.0 | 0.10 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.68882 | 0.68882 | 0.68882 | 0.0 | 0.71 Other | | 0.05585 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 274622 ave 274622 max 274622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274622 Ave neighs/atom = 34.3278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.981702301758, Press = -1.52359624649129 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22103.595 -22103.595 -22410.814 -22410.814 297.13163 297.13163 163562.99 163562.99 152.50398 152.50398 22000 -22103.432 -22103.432 -22407.314 -22407.314 293.90353 293.90353 163527.04 163527.04 271.12478 271.12478 Loop time of 87.3275 on 1 procs for 1000 steps with 8000 atoms Performance: 0.989 ns/day, 24.258 hours/ns, 11.451 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.45 | 86.45 | 86.45 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074335 | 0.074335 | 0.074335 | 0.0 | 0.09 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.72668 | 0.72668 | 0.72668 | 0.0 | 0.83 Other | | 0.07623 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 274800 ave 274800 max 274800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274800 Ave neighs/atom = 34.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.982236790646, Press = -2.80177288549286 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22103.432 -22103.432 -22407.314 -22407.314 293.90353 293.90353 163527.04 163527.04 271.12478 271.12478 23000 -22107.354 -22107.354 -22412.855 -22412.855 295.4686 295.4686 163553.36 163553.36 185.58632 185.58632 Loop time of 82.006 on 1 procs for 1000 steps with 8000 atoms Performance: 1.054 ns/day, 22.779 hours/ns, 12.194 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 | 81.114 | 81.114 | 81.114 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11529 | 0.11529 | 0.11529 | 0.0 | 0.14 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.72015 | 0.72015 | 0.72015 | 0.0 | 0.88 Other | | 0.05694 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 274662 ave 274662 max 274662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274662 Ave neighs/atom = 34.3327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.011505783847, Press = -1.66784916537647 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22107.354 -22107.354 -22412.855 -22412.855 295.4686 295.4686 163553.36 163553.36 185.58632 185.58632 24000 -22108.652 -22108.652 -22410.327 -22410.327 291.76881 291.76881 163594.9 163594.9 -21.389652 -21.389652 Loop time of 77.8929 on 1 procs for 1000 steps with 8000 atoms Performance: 1.109 ns/day, 21.637 hours/ns, 12.838 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.085 | 77.085 | 77.085 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075315 | 0.075315 | 0.075315 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.63562 | 0.63562 | 0.63562 | 0.0 | 0.82 Other | | 0.09662 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 274600 ave 274600 max 274600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274600 Ave neighs/atom = 34.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.014555179645, Press = -1.06302085485676 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22108.652 -22108.652 -22410.327 -22410.327 291.76881 291.76881 163594.9 163594.9 -21.389652 -21.389652 25000 -22098.915 -22098.915 -22402.855 -22402.855 293.9603 293.9603 163661.76 163661.76 -204.06499 -204.06499 Loop time of 77.2048 on 1 procs for 1000 steps with 8000 atoms Performance: 1.119 ns/day, 21.446 hours/ns, 12.953 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.49 | 76.49 | 76.49 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096097 | 0.096097 | 0.096097 | 0.0 | 0.12 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.56137 | 0.56137 | 0.56137 | 0.0 | 0.73 Other | | 0.05726 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 274632 ave 274632 max 274632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274632 Ave neighs/atom = 34.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.035230370252, Press = -1.05750747165842 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22098.915 -22098.915 -22402.855 -22402.855 293.9603 293.9603 163661.76 163661.76 -204.06499 -204.06499 26000 -22110.127 -22110.127 -22406.016 -22406.016 286.17316 286.17316 163663.42 163663.42 -301.95643 -301.95643 Loop time of 76.2497 on 1 procs for 1000 steps with 8000 atoms Performance: 1.133 ns/day, 21.180 hours/ns, 13.115 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.494 | 75.494 | 75.494 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13587 | 0.13587 | 0.13587 | 0.0 | 0.18 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.58254 | 0.58254 | 0.58254 | 0.0 | 0.76 Other | | 0.03703 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 274848 ave 274848 max 274848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274848 Ave neighs/atom = 34.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.0499616309, Press = -1.3500199864804 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22110.127 -22110.127 -22406.016 -22406.016 286.17316 286.17316 163663.42 163663.42 -301.95643 -301.95643 27000 -22105.876 -22105.876 -22405.791 -22405.791 290.0673 290.0673 163717.65 163717.65 -507.37789 -507.37789 Loop time of 72.0501 on 1 procs for 1000 steps with 8000 atoms Performance: 1.199 ns/day, 20.014 hours/ns, 13.879 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.27 | 71.27 | 71.27 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096673 | 0.096673 | 0.096673 | 0.0 | 0.13 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.60588 | 0.60588 | 0.60588 | 0.0 | 0.84 Other | | 0.07743 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 274764 ave 274764 max 274764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274764 Ave neighs/atom = 34.3455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.099627901626, Press = -2.38621917343628 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22105.876 -22105.876 -22405.791 -22405.791 290.0673 290.0673 163717.65 163717.65 -507.37789 -507.37789 28000 -22109.44 -22109.44 -22409.474 -22409.474 290.18261 290.18261 163634.47 163634.47 -165.52139 -165.52139 Loop time of 72.882 on 1 procs for 1000 steps with 8000 atoms Performance: 1.185 ns/day, 20.245 hours/ns, 13.721 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.079 | 72.079 | 72.079 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12712 | 0.12712 | 0.12712 | 0.0 | 0.17 Output | 0.020089 | 0.020089 | 0.020089 | 0.0 | 0.03 Modify | 0.55855 | 0.55855 | 0.55855 | 0.0 | 0.77 Other | | 0.09778 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 274690 ave 274690 max 274690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274690 Ave neighs/atom = 34.3362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.094056556197, Press = -1.11195830465211 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22109.44 -22109.44 -22409.474 -22409.474 290.18261 290.18261 163634.47 163634.47 -165.52139 -165.52139 29000 -22111.031 -22111.031 -22412.858 -22412.858 291.91594 291.91594 163623.84 163623.84 -154.92729 -154.92729 Loop time of 72.2809 on 1 procs for 1000 steps with 8000 atoms Performance: 1.195 ns/day, 20.078 hours/ns, 13.835 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.549 | 71.549 | 71.549 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11689 | 0.11689 | 0.11689 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.5372 | 0.5372 | 0.5372 | 0.0 | 0.74 Other | | 0.07814 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 274540 ave 274540 max 274540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274540 Ave neighs/atom = 34.3175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.109525345031, Press = -0.793521784343681 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22111.031 -22111.031 -22412.858 -22412.858 291.91594 291.91594 163623.84 163623.84 -154.92729 -154.92729 30000 -22103.523 -22103.523 -22411.933 -22411.933 298.28265 298.28265 163670.55 163670.55 -282.74488 -282.74488 Loop time of 73.5462 on 1 procs for 1000 steps with 8000 atoms Performance: 1.175 ns/day, 20.429 hours/ns, 13.597 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.815 | 72.815 | 72.815 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056014 | 0.056014 | 0.056014 | 0.0 | 0.08 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.546 | 0.546 | 0.546 | 0.0 | 0.74 Other | | 0.1294 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 274506 ave 274506 max 274506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274506 Ave neighs/atom = 34.3132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.066969638786, Press = -0.781638682663367 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22103.523 -22103.523 -22411.933 -22411.933 298.28265 298.28265 163670.55 163670.55 -282.74488 -282.74488 31000 -22104.029 -22104.029 -22411.929 -22411.929 297.7894 297.7894 163718.28 163718.28 -476.59079 -476.59079 Loop time of 71.9473 on 1 procs for 1000 steps with 8000 atoms Performance: 1.201 ns/day, 19.985 hours/ns, 13.899 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.269 | 71.269 | 71.269 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077036 | 0.077036 | 0.077036 | 0.0 | 0.11 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.54267 | 0.54267 | 0.54267 | 0.0 | 0.75 Other | | 0.05808 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 274536 ave 274536 max 274536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274536 Ave neighs/atom = 34.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.049002645495, Press = -0.936529857072483 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22104.029 -22104.029 -22411.929 -22411.929 297.7894 297.7894 163718.28 163718.28 -476.59079 -476.59079 32000 -22114.049 -22114.049 -22413.465 -22413.465 289.58364 289.58364 163750.23 163750.23 -670.30056 -670.30056 Loop time of 68.9686 on 1 procs for 1000 steps with 8000 atoms Performance: 1.253 ns/day, 19.158 hours/ns, 14.499 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.292 | 68.292 | 68.292 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11701 | 0.11701 | 0.11701 | 0.0 | 0.17 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.48237 | 0.48237 | 0.48237 | 0.0 | 0.70 Other | | 0.07761 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 274560 ave 274560 max 274560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274560 Ave neighs/atom = 34.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.048973062835, Press = -1.26911341280925 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22114.049 -22114.049 -22413.465 -22413.465 289.58364 289.58364 163750.23 163750.23 -670.30056 -670.30056 33000 -22107.43 -22107.43 -22413.549 -22413.549 296.06722 296.06722 163702.23 163702.23 -451.49468 -451.49468 Loop time of 65.0526 on 1 procs for 1000 steps with 8000 atoms Performance: 1.328 ns/day, 18.070 hours/ns, 15.372 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.401 | 64.401 | 64.401 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077135 | 0.077135 | 0.077135 | 0.0 | 0.12 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.53602 | 0.53602 | 0.53602 | 0.0 | 0.82 Other | | 0.03856 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 274494 ave 274494 max 274494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274494 Ave neighs/atom = 34.3118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.067266100057, Press = -0.754713847330897 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22107.43 -22107.43 -22413.549 -22413.549 296.06722 296.06722 163702.23 163702.23 -451.49468 -451.49468 34000 -22114.602 -22114.602 -22413.685 -22413.685 289.26273 289.26273 163625.28 163625.28 -205.83417 -205.83417 Loop time of 67.8022 on 1 procs for 1000 steps with 8000 atoms Performance: 1.274 ns/day, 18.834 hours/ns, 14.749 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.243 | 67.243 | 67.243 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057272 | 0.057272 | 0.057272 | 0.0 | 0.08 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4634 | 0.4634 | 0.4634 | 0.0 | 0.68 Other | | 0.03821 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 274526 ave 274526 max 274526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274526 Ave neighs/atom = 34.3158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.056851436244, Press = -0.377149004147141 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22114.602 -22114.602 -22413.685 -22413.685 289.26273 289.26273 163625.28 163625.28 -205.83417 -205.83417 35000 -22107.994 -22107.994 -22409.786 -22409.786 291.88163 291.88163 163648.1 163648.1 -240.15397 -240.15397 Loop time of 65.656 on 1 procs for 1000 steps with 8000 atoms Performance: 1.316 ns/day, 18.238 hours/ns, 15.231 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.986 | 64.986 | 64.986 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076499 | 0.076499 | 0.076499 | 0.0 | 0.12 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.5558 | 0.5558 | 0.5558 | 0.0 | 0.85 Other | | 0.03799 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 274536 ave 274536 max 274536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274536 Ave neighs/atom = 34.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.059886232362, Press = -0.315047749275172 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22107.994 -22107.994 -22409.786 -22409.786 291.88163 291.88163 163648.1 163648.1 -240.15397 -240.15397 36000 -22099.348 -22099.348 -22408.461 -22408.461 298.96275 298.96275 163709.42 163709.42 -402.24934 -402.24934 Loop time of 69.8587 on 1 procs for 1000 steps with 8000 atoms Performance: 1.237 ns/day, 19.405 hours/ns, 14.315 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.096 | 69.096 | 69.096 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1368 | 0.1368 | 0.1368 | 0.0 | 0.20 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.58738 | 0.58738 | 0.58738 | 0.0 | 0.84 Other | | 0.03804 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 274746 ave 274746 max 274746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274746 Ave neighs/atom = 34.3432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.066522005658, Press = -0.307376618930688 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22099.348 -22099.348 -22408.461 -22408.461 298.96275 298.96275 163709.42 163709.42 -402.24934 -402.24934 37000 -22109.883 -22109.883 -22410.622 -22410.622 290.86309 290.86309 163762.37 163762.37 -679.69379 -679.69379 Loop time of 69.4022 on 1 procs for 1000 steps with 8000 atoms Performance: 1.245 ns/day, 19.278 hours/ns, 14.409 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.642 | 68.642 | 68.642 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13675 | 0.13675 | 0.13675 | 0.0 | 0.20 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.56543 | 0.56543 | 0.56543 | 0.0 | 0.81 Other | | 0.05847 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 274668 ave 274668 max 274668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274668 Ave neighs/atom = 34.3335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.083979252218, Press = -0.227619020296852 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22109.883 -22109.883 -22410.622 -22410.622 290.86309 290.86309 163762.37 163762.37 -679.69379 -679.69379 38000 -22106.91 -22106.91 -22407.65 -22407.65 290.86423 290.86423 163771.3 163771.3 -737.32059 -737.32059 Loop time of 62.2283 on 1 procs for 1000 steps with 8000 atoms Performance: 1.388 ns/day, 17.286 hours/ns, 16.070 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.709 | 61.709 | 61.709 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078763 | 0.078763 | 0.078763 | 0.0 | 0.13 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.38718 | 0.38718 | 0.38718 | 0.0 | 0.62 Other | | 0.05314 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 274426 ave 274426 max 274426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274426 Ave neighs/atom = 34.3032 Neighbor list builds = 0 Dangerous builds = 0 163589.627660878 LAMMPS calculation completed