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 = 3.52139 3.52139 3.52139 Created orthogonal box = (0 0 0) to (35.2139 35.2139 35.2139) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000513077 secs Initial system volume: 43665.9608973572 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17638.129 -17638.129 -17800 -17800 313.15 313.15 43665.961 43665.961 3959.549 3959.549 1000 -17465.592 -17465.592 -17628.565 -17628.565 315.28243 315.28243 44133.456 44133.456 1572.9194 1572.9194 Loop time of 106.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.811 ns/day, 29.597 hours/ns, 9.385 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.27 | 106.27 | 106.27 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060488 | 0.060488 | 0.060488 | 0.0 | 0.06 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.19734 | 0.19734 | 0.19734 | 0.0 | 0.19 Other | | 0.02004 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268000 ave 268000 max 268000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 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) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17465.592 -17465.592 -17628.565 -17628.565 315.28243 315.28243 44133.456 44133.456 1572.9194 1572.9194 2000 -17475.366 -17475.366 -17638.313 -17638.313 315.23109 315.23109 44150.895 44150.895 -32.653533 -32.653533 Loop time of 112.092 on 1 procs for 1000 steps with 4000 atoms Performance: 0.771 ns/day, 31.137 hours/ns, 8.921 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.71 | 111.71 | 111.71 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062408 | 0.062408 | 0.062408 | 0.0 | 0.06 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.27803 | 0.27803 | 0.27803 | 0.0 | 0.25 Other | | 0.04055 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6167 ave 6167 max 6167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270649 ave 270649 max 270649 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541298 ave 541298 max 541298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541298 Ave neighs/atom = 135.325 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) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17475.366 -17475.366 -17638.313 -17638.313 315.23109 315.23109 44150.895 44150.895 -32.653533 -32.653533 3000 -17474.453 -17474.453 -17634.796 -17634.796 310.19533 310.19533 44159.5 44159.5 -131.9213 -131.9213 Loop time of 110.557 on 1 procs for 1000 steps with 4000 atoms Performance: 0.781 ns/day, 30.710 hours/ns, 9.045 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 | 110.25 | 110.25 | 110.25 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042506 | 0.042506 | 0.042506 | 0.0 | 0.04 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.2189 | 0.2189 | 0.2189 | 0.0 | 0.20 Other | | 0.04085 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6160 ave 6160 max 6160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270489 ave 270489 max 270489 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540978 ave 540978 max 540978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540978 Ave neighs/atom = 135.244 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) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17474.453 -17474.453 -17634.796 -17634.796 310.19533 310.19533 44159.5 44159.5 -131.9213 -131.9213 4000 -17472.221 -17472.221 -17635.501 -17635.501 315.87599 315.87599 44177.662 44177.662 -833.58276 -833.58276 Loop time of 112.702 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.306 hours/ns, 8.873 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.41 | 112.41 | 112.41 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042502 | 0.042502 | 0.042502 | 0.0 | 0.04 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.22785 | 0.22785 | 0.22785 | 0.0 | 0.20 Other | | 0.02021 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270564 ave 270564 max 270564 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541128 ave 541128 max 541128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541128 Ave neighs/atom = 135.282 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) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17472.221 -17472.221 -17635.501 -17635.501 315.87599 315.87599 44177.662 44177.662 -833.58276 -833.58276 5000 -17477.135 -17477.135 -17639.431 -17639.431 313.97158 313.97158 44163.965 44163.965 -731.97247 -731.97247 Loop time of 113.831 on 1 procs for 1000 steps with 4000 atoms Performance: 0.759 ns/day, 31.620 hours/ns, 8.785 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.47 | 113.47 | 113.47 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063175 | 0.063175 | 0.063175 | 0.0 | 0.06 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.23897 | 0.23897 | 0.23897 | 0.0 | 0.21 Other | | 0.06072 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6147 ave 6147 max 6147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270533 ave 270533 max 270533 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541066 ave 541066 max 541066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541066 Ave neighs/atom = 135.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.770012599024, Press = 113.51783423021 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17477.135 -17477.135 -17639.431 -17639.431 313.97158 313.97158 44163.965 44163.965 -731.97247 -731.97247 6000 -17471.218 -17471.218 -17634.573 -17634.573 316.02239 316.02239 44183.406 44183.406 -1054.593 -1054.593 Loop time of 107.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.806 ns/day, 29.761 hours/ns, 9.334 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.81 | 106.81 | 106.81 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062591 | 0.062591 | 0.062591 | 0.0 | 0.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22301 | 0.22301 | 0.22301 | 0.0 | 0.21 Other | | 0.0406 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6141 ave 6141 max 6141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270557 ave 270557 max 270557 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541114 ave 541114 max 541114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541114 Ave neighs/atom = 135.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.640394741815, Press = 34.136282920985 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17471.218 -17471.218 -17634.573 -17634.573 316.02239 316.02239 44183.406 44183.406 -1054.593 -1054.593 7000 -17477.514 -17477.514 -17642.955 -17642.955 320.05608 320.05608 44165.341 44165.341 -961.45653 -961.45653 Loop time of 111.114 on 1 procs for 1000 steps with 4000 atoms Performance: 0.778 ns/day, 30.865 hours/ns, 9.000 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.75 | 110.75 | 110.75 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083061 | 0.083061 | 0.083061 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20322 | 0.20322 | 0.20322 | 0.0 | 0.18 Other | | 0.08059 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6163 ave 6163 max 6163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270478 ave 270478 max 270478 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540956 ave 540956 max 540956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540956 Ave neighs/atom = 135.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.973393098445, Press = 37.3957453797128 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17477.514 -17477.514 -17642.955 -17642.955 320.05608 320.05608 44165.341 44165.341 -961.45653 -961.45653 8000 -17472.988 -17472.988 -17638.882 -17638.882 320.93265 320.93265 44123.796 44123.796 1032.5576 1032.5576 Loop time of 109.585 on 1 procs for 1000 steps with 4000 atoms Performance: 0.788 ns/day, 30.440 hours/ns, 9.125 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.26 | 109.26 | 109.26 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062132 | 0.062132 | 0.062132 | 0.0 | 0.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1848 | 0.1848 | 0.1848 | 0.0 | 0.17 Other | | 0.08012 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270525 ave 270525 max 270525 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541050 ave 541050 max 541050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541050 Ave neighs/atom = 135.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.896088445956, Press = 26.016146802037 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17472.988 -17472.988 -17638.882 -17638.882 320.93265 320.93265 44123.796 44123.796 1032.5576 1032.5576 9000 -17477.684 -17477.684 -17638.514 -17638.514 311.13639 311.13639 44118.609 44118.609 1257.2418 1257.2418 Loop time of 103.965 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.879 hours/ns, 9.619 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.6 | 103.6 | 103.6 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062637 | 0.062637 | 0.062637 | 0.0 | 0.06 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25916 | 0.25916 | 0.25916 | 0.0 | 0.25 Other | | 0.04047 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6196 ave 6196 max 6196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270565 ave 270565 max 270565 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541130 ave 541130 max 541130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541130 Ave neighs/atom = 135.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.542934974447, Press = 6.38487178178249 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17477.684 -17477.684 -17638.514 -17638.514 311.13639 311.13639 44118.609 44118.609 1257.2418 1257.2418 10000 -17474.053 -17474.053 -17636.512 -17636.512 314.2881 314.2881 44137.624 44137.624 674.32014 674.32014 Loop time of 102.506 on 1 procs for 1000 steps with 4000 atoms Performance: 0.843 ns/day, 28.474 hours/ns, 9.756 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.24 | 102.24 | 102.24 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041967 | 0.041967 | 0.041967 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18153 | 0.18153 | 0.18153 | 0.0 | 0.18 Other | | 0.04022 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270574 ave 270574 max 270574 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541148 ave 541148 max 541148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541148 Ave neighs/atom = 135.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.703283541362, Press = 0.527532572894511 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17474.053 -17474.053 -17636.512 -17636.512 314.2881 314.2881 44137.624 44137.624 674.32014 674.32014 11000 -17469.451 -17469.451 -17632.17 -17632.17 314.79092 314.79092 44142.573 44142.573 904.48788 904.48788 Loop time of 105.189 on 1 procs for 1000 steps with 4000 atoms Performance: 0.821 ns/day, 29.219 hours/ns, 9.507 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.84 | 104.84 | 104.84 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062752 | 0.062752 | 0.062752 | 0.0 | 0.06 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26308 | 0.26308 | 0.26308 | 0.0 | 0.25 Other | | 0.02085 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6199 ave 6199 max 6199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270587 ave 270587 max 270587 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541174 ave 541174 max 541174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541174 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.824764615969, Press = -0.291167204231755 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17469.451 -17469.451 -17632.17 -17632.17 314.79092 314.79092 44142.573 44142.573 904.48788 904.48788 12000 -17476.09 -17476.09 -17636.025 -17636.025 309.40415 309.40415 44132.473 44132.473 864.34384 864.34384 Loop time of 98.2704 on 1 procs for 1000 steps with 4000 atoms Performance: 0.879 ns/day, 27.297 hours/ns, 10.176 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.984 | 97.984 | 97.984 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042194 | 0.042194 | 0.042194 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22329 | 0.22329 | 0.22329 | 0.0 | 0.23 Other | | 0.02036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270594 ave 270594 max 270594 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541188 ave 541188 max 541188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541188 Ave neighs/atom = 135.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.059537564493, Press = -4.61735147922119 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17476.09 -17476.09 -17636.025 -17636.025 309.40415 309.40415 44132.473 44132.473 864.34384 864.34384 13000 -17474.186 -17474.186 -17637.936 -17637.936 316.78576 316.78576 44180.915 44180.915 -1203.9995 -1203.9995 Loop time of 99.6495 on 1 procs for 1000 steps with 4000 atoms Performance: 0.867 ns/day, 27.680 hours/ns, 10.035 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.303 | 99.303 | 99.303 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042503 | 0.042503 | 0.042503 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22373 | 0.22373 | 0.22373 | 0.0 | 0.22 Other | | 0.08035 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6158 ave 6158 max 6158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270610 ave 270610 max 270610 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541220 ave 541220 max 541220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541220 Ave neighs/atom = 135.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.079466786195, Press = -10.8376442846817 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17474.186 -17474.186 -17637.936 -17637.936 316.78576 316.78576 44180.915 44180.915 -1203.9995 -1203.9995 14000 -17476.028 -17476.028 -17635.065 -17635.065 307.667 307.667 44194.813 44194.813 -1630.1301 -1630.1301 Loop time of 101.011 on 1 procs for 1000 steps with 4000 atoms Performance: 0.855 ns/day, 28.059 hours/ns, 9.900 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.72 | 100.72 | 100.72 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062878 | 0.062878 | 0.062878 | 0.0 | 0.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18417 | 0.18417 | 0.18417 | 0.0 | 0.18 Other | | 0.04093 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6126 ave 6126 max 6126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270492 ave 270492 max 270492 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540984 ave 540984 max 540984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540984 Ave neighs/atom = 135.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839556904606, Press = -2.33353260964393 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17476.028 -17476.028 -17635.065 -17635.065 307.667 307.667 44194.813 44194.813 -1630.1301 -1630.1301 15000 -17474.384 -17474.384 -17637.157 -17637.157 314.89402 314.89402 44184.777 44184.777 -1292.8909 -1292.8909 Loop time of 97.0505 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.958 hours/ns, 10.304 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.695 | 96.695 | 96.695 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072328 | 0.072328 | 0.072328 | 0.0 | 0.07 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.26275 | 0.26275 | 0.26275 | 0.0 | 0.27 Other | | 0.02046 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6141 ave 6141 max 6141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270535 ave 270535 max 270535 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541070 ave 541070 max 541070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541070 Ave neighs/atom = 135.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.856116467781, Press = 0.875364767344362 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17474.384 -17474.384 -17637.157 -17637.157 314.89402 314.89402 44184.777 44184.777 -1292.8909 -1292.8909 16000 -17478.006 -17478.006 -17638.91 -17638.91 311.27839 311.27839 44166.274 44166.274 -742.96295 -742.96295 Loop time of 96.1788 on 1 procs for 1000 steps with 4000 atoms Performance: 0.898 ns/day, 26.716 hours/ns, 10.397 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.877 | 95.877 | 95.877 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042802 | 0.042802 | 0.042802 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21802 | 0.21802 | 0.21802 | 0.0 | 0.23 Other | | 0.04041 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6129 ave 6129 max 6129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270507 ave 270507 max 270507 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541014 ave 541014 max 541014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541014 Ave neighs/atom = 135.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.683277039178, Press = 1.91625674410472 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17478.006 -17478.006 -17638.91 -17638.91 311.27839 311.27839 44166.274 44166.274 -742.96295 -742.96295 17000 -17476.352 -17476.352 -17637.203 -17637.203 311.178 311.178 44171.279 44171.279 -822.76154 -822.76154 Loop time of 96.4862 on 1 procs for 1000 steps with 4000 atoms Performance: 0.895 ns/day, 26.802 hours/ns, 10.364 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.156 | 96.156 | 96.156 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042682 | 0.042682 | 0.042682 | 0.0 | 0.04 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.2471 | 0.2471 | 0.2471 | 0.0 | 0.26 Other | | 0.04038 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6147 ave 6147 max 6147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270503 ave 270503 max 270503 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541006 ave 541006 max 541006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541006 Ave neighs/atom = 135.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.76225560095, Press = 2.74968056920266 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17476.352 -17476.352 -17637.203 -17637.203 311.178 311.178 44171.279 44171.279 -822.76154 -822.76154 18000 -17475.041 -17475.041 -17638.918 -17638.918 317.0308 317.0308 44149.051 44149.051 100.61572 100.61572 Loop time of 120.031 on 1 procs for 1000 steps with 4000 atoms Performance: 0.720 ns/day, 33.342 hours/ns, 8.331 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.69 | 119.69 | 119.69 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082823 | 0.082823 | 0.082823 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18435 | 0.18435 | 0.18435 | 0.0 | 0.15 Other | | 0.07078 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6150 ave 6150 max 6150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270522 ave 270522 max 270522 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541044 ave 541044 max 541044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541044 Ave neighs/atom = 135.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.86835333694, Press = 6.73605024717416 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17475.041 -17475.041 -17638.918 -17638.918 317.0308 317.0308 44149.051 44149.051 100.61572 100.61572 19000 -17474.961 -17474.961 -17637.737 -17637.737 314.90067 314.90067 44118.252 44118.252 1492.9738 1492.9738 Loop time of 123.172 on 1 procs for 1000 steps with 4000 atoms Performance: 0.701 ns/day, 34.214 hours/ns, 8.119 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.8 | 122.8 | 122.8 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062193 | 0.062193 | 0.062193 | 0.0 | 0.05 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26491 | 0.26491 | 0.26491 | 0.0 | 0.22 Other | | 0.04055 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270479 ave 270479 max 270479 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540958 ave 540958 max 540958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540958 Ave neighs/atom = 135.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.993029882418, Press = 4.71476159131944 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17474.961 -17474.961 -17637.737 -17637.737 314.90067 314.90067 44118.252 44118.252 1492.9738 1492.9738 20000 -17468.903 -17468.903 -17631.719 -17631.719 314.97766 314.97766 44122.779 44122.779 1758.5428 1758.5428 Loop time of 127.228 on 1 procs for 1000 steps with 4000 atoms Performance: 0.679 ns/day, 35.341 hours/ns, 7.860 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.88 | 126.88 | 126.88 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10432 | 0.10432 | 0.10432 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20592 | 0.20592 | 0.20592 | 0.0 | 0.16 Other | | 0.04089 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6178 ave 6178 max 6178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270581 ave 270581 max 270581 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541162 ave 541162 max 541162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541162 Ave neighs/atom = 135.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.035988591711, Press = 2.75349816033134 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17468.903 -17468.903 -17631.719 -17631.719 314.97766 314.97766 44122.779 44122.779 1758.5428 1758.5428 21000 -17475.571 -17475.571 -17634.989 -17634.989 308.40415 308.40415 44133.411 44133.411 939.22102 939.22102 Loop time of 132.065 on 1 procs for 1000 steps with 4000 atoms Performance: 0.654 ns/day, 36.685 hours/ns, 7.572 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 | 131.68 | 131.68 | 131.68 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062147 | 0.062147 | 0.062147 | 0.0 | 0.05 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.28524 | 0.28524 | 0.28524 | 0.0 | 0.22 Other | | 0.04056 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6128 ave 6128 max 6128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270628 ave 270628 max 270628 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541256 ave 541256 max 541256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541256 Ave neighs/atom = 135.314 Neighbor list builds = 0 Dangerous builds = 0 44154.9162168504 LAMMPS calculation completed 562521608514 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17460.331 -17460.331 -17629.829 -17629.829 327.90452 327.90452 44139.573 44139.573 1474.4656 1474.4656 22000 -17452.864 -17452.864 -17623.023 -17623.023 329.18545 329.18545 44176.807 44176.807 647.05903 647.05903 Loop time of 121.995 on 1 procs for 1000 steps with 4000 atoms Performance: 0.708 ns/day, 33.887 hours/ns, 8.197 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.56 | 121.56 | 121.56 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063005 | 0.063005 | 0.063005 | 0.0 | 0.05 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.32419 | 0.32419 | 0.32419 | 0.0 | 0.27 Other | | 0.04538 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6131 ave 6131 max 6131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270596 ave 270596 max 270596 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541192 ave 541192 max 541192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541192 Ave neighs/atom = 135.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.296036718336, Press = -5.11041473048715 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17452.864 -17452.864 -17623.023 -17623.023 329.18545 329.18545 44176.807 44176.807 647.05903 647.05903 23000 -17457.283 -17457.283 -17626.312 -17626.312 326.99847 326.99847 44287.599 44287.599 -4253.7805 -4253.7805 Loop time of 118.417 on 1 procs for 1000 steps with 4000 atoms Performance: 0.730 ns/day, 32.894 hours/ns, 8.445 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.05 | 118.05 | 118.05 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04269 | 0.04269 | 0.04269 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30403 | 0.30403 | 0.30403 | 0.0 | 0.26 Other | | 0.02078 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270604 ave 270604 max 270604 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541208 ave 541208 max 541208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541208 Ave neighs/atom = 135.302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.234711608739, Press = -0.372325920209547 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17457.283 -17457.283 -17626.312 -17626.312 326.99847 326.99847 44287.599 44287.599 -4253.7805 -4253.7805 24000 -17451.254 -17451.254 -17626.594 -17626.594 339.20674 339.20674 44176.515 44176.515 397.97414 397.97414 Loop time of 119.426 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.174 hours/ns, 8.373 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.08 | 119.08 | 119.08 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062556 | 0.062556 | 0.062556 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18313 | 0.18313 | 0.18313 | 0.0 | 0.15 Other | | 0.1007 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6143 ave 6143 max 6143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270393 ave 270393 max 270393 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540786 ave 540786 max 540786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540786 Ave neighs/atom = 135.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.193929065301, Press = 2.91689499978885 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17451.254 -17451.254 -17626.594 -17626.594 339.20674 339.20674 44176.515 44176.515 397.97414 397.97414 25000 -17454.353 -17454.353 -17627.899 -17627.899 335.7366 335.7366 44147.006 44147.006 1347.5174 1347.5174 Loop time of 116.804 on 1 procs for 1000 steps with 4000 atoms Performance: 0.740 ns/day, 32.446 hours/ns, 8.561 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.48 | 116.48 | 116.48 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042697 | 0.042697 | 0.042697 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26425 | 0.26425 | 0.26425 | 0.0 | 0.23 Other | | 0.02064 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6129 ave 6129 max 6129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270630 ave 270630 max 270630 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541260 ave 541260 max 541260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541260 Ave neighs/atom = 135.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.079386543188, Press = -1.29251779003879 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17454.353 -17454.353 -17627.899 -17627.899 335.7366 335.7366 44147.006 44147.006 1347.5174 1347.5174 26000 -17457.64 -17457.64 -17629.819 -17629.819 333.09156 333.09156 44202.964 44202.964 -1159.8485 -1159.8485 Loop time of 115.655 on 1 procs for 1000 steps with 4000 atoms Performance: 0.747 ns/day, 32.126 hours/ns, 8.646 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 | 115.36 | 115.36 | 115.36 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042841 | 0.042841 | 0.042841 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23502 | 0.23502 | 0.23502 | 0.0 | 0.20 Other | | 0.02084 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6174 ave 6174 max 6174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270690 ave 270690 max 270690 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541380 ave 541380 max 541380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541380 Ave neighs/atom = 135.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.052278625976, Press = -2.37930143604113 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17457.64 -17457.64 -17629.819 -17629.819 333.09156 333.09156 44202.964 44202.964 -1159.8485 -1159.8485 27000 -17451.824 -17451.824 -17627.738 -17627.738 340.31631 340.31631 44211.782 44211.782 -1199.0018 -1199.0018 Loop time of 112.929 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.369 hours/ns, 8.855 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.63 | 112.63 | 112.63 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092777 | 0.092777 | 0.092777 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18298 | 0.18298 | 0.18298 | 0.0 | 0.16 Other | | 0.02066 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6134 ave 6134 max 6134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270556 ave 270556 max 270556 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541112 ave 541112 max 541112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541112 Ave neighs/atom = 135.278 Neighbor list builds = 0 Dangerous builds = 0 44186.7307047451 LAMMPS calculation completed