LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.310000 54.310000 54.310000) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 160191.478143953 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.689 | 4.689 | 4.689 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36716.218 -36716.218 -37040 -37040 313.15 313.15 160191.48 160191.48 2158.8982 2158.8982 1000 -36362.715 -36362.715 -36688.259 -36688.259 314.85446 314.85446 161878.27 161878.27 523.56706 523.56706 Loop time of 31.1525 on 1 procs for 1000 steps with 8000 atoms Performance: 2.773 ns/day, 8.653 hours/ns, 32.100 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.714 | 30.714 | 30.714 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072502 | 0.072502 | 0.072502 | 0.0 | 0.23 Output | 6.52e-05 | 6.52e-05 | 6.52e-05 | 0.0 | 0.00 Modify | 0.33088 | 0.33088 | 0.33088 | 0.0 | 1.06 Other | | 0.03468 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36362.715 -36362.715 -36688.259 -36688.259 314.85446 314.85446 161878.27 161878.27 523.56706 523.56706 2000 -36396.242 -36396.242 -36722.712 -36722.712 315.74894 315.74894 161886.81 161886.81 -289.50775 -289.50775 Loop time of 29.5673 on 1 procs for 1000 steps with 8000 atoms Performance: 2.922 ns/day, 8.213 hours/ns, 33.821 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.16 | 29.16 | 29.16 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053263 | 0.053263 | 0.053263 | 0.0 | 0.18 Output | 6.05e-05 | 6.05e-05 | 6.05e-05 | 0.0 | 0.00 Modify | 0.32057 | 0.32057 | 0.32057 | 0.0 | 1.08 Other | | 0.03366 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 347562.0 ave 347562 max 347562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347562 Ave neighs/atom = 43.445250 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36396.242 -36396.242 -36722.712 -36722.712 315.74894 315.74894 161886.81 161886.81 -289.50775 -289.50775 3000 -36379.239 -36379.239 -36711.091 -36711.091 320.95455 320.95455 161922.67 161922.67 -300.98925 -300.98925 Loop time of 29.2161 on 1 procs for 1000 steps with 8000 atoms Performance: 2.957 ns/day, 8.116 hours/ns, 34.228 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.814 | 28.814 | 28.814 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053536 | 0.053536 | 0.053536 | 0.0 | 0.18 Output | 5.23e-05 | 5.23e-05 | 5.23e-05 | 0.0 | 0.00 Modify | 0.31432 | 0.31432 | 0.31432 | 0.0 | 1.08 Other | | 0.03372 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348954.0 ave 348954 max 348954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348954 Ave neighs/atom = 43.619250 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36379.239 -36379.239 -36711.091 -36711.091 320.95455 320.95455 161922.67 161922.67 -300.98925 -300.98925 4000 -36387.853 -36387.853 -36704.577 -36704.577 306.32364 306.32364 161857.76 161857.76 82.088605 82.088605 Loop time of 29.3107 on 1 procs for 1000 steps with 8000 atoms Performance: 2.948 ns/day, 8.142 hours/ns, 34.117 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.911 | 28.911 | 28.911 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05216 | 0.05216 | 0.05216 | 0.0 | 0.18 Output | 6.32e-05 | 6.32e-05 | 6.32e-05 | 0.0 | 0.00 Modify | 0.31406 | 0.31406 | 0.31406 | 0.0 | 1.07 Other | | 0.03358 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 347880.0 ave 347880 max 347880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347880 Ave neighs/atom = 43.485000 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36387.853 -36387.853 -36704.577 -36704.577 306.32364 306.32364 161857.76 161857.76 82.088605 82.088605 5000 -36387.601 -36387.601 -36708.749 -36708.749 310.60215 310.60215 161806.94 161806.94 314.6169 314.6169 Loop time of 28.5066 on 1 procs for 1000 steps with 8000 atoms Performance: 3.031 ns/day, 7.918 hours/ns, 35.080 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.115 | 28.115 | 28.115 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051857 | 0.051857 | 0.051857 | 0.0 | 0.18 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.30683 | 0.30683 | 0.30683 | 0.0 | 1.08 Other | | 0.03336 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348058.0 ave 348058 max 348058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348058 Ave neighs/atom = 43.507250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.123633996979, Press = 11.1170327241925 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36387.601 -36387.601 -36708.749 -36708.749 310.60215 310.60215 161806.94 161806.94 314.6169 314.6169 6000 -36382.973 -36382.973 -36709.764 -36709.764 316.05997 316.05997 161785.49 161785.49 498.1456 498.1456 Loop time of 29.1946 on 1 procs for 1000 steps with 8000 atoms Performance: 2.959 ns/day, 8.110 hours/ns, 34.253 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.791 | 28.791 | 28.791 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052393 | 0.052393 | 0.052393 | 0.0 | 0.18 Output | 3.88e-05 | 3.88e-05 | 3.88e-05 | 0.0 | 0.00 Modify | 0.31739 | 0.31739 | 0.31739 | 0.0 | 1.09 Other | | 0.03394 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348308.0 ave 348308 max 348308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348308 Ave neighs/atom = 43.538500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.663119038336, Press = -11.5232017218002 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36382.973 -36382.973 -36709.764 -36709.764 316.05997 316.05997 161785.49 161785.49 498.1456 498.1456 7000 -36391.157 -36391.157 -36705.321 -36705.321 303.84711 303.84711 161921.71 161921.71 -339.48178 -339.48178 Loop time of 29.06 on 1 procs for 1000 steps with 8000 atoms Performance: 2.973 ns/day, 8.072 hours/ns, 34.412 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.654 | 28.654 | 28.654 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053568 | 0.053568 | 0.053568 | 0.0 | 0.18 Output | 4.76e-05 | 4.76e-05 | 4.76e-05 | 0.0 | 0.00 Modify | 0.31918 | 0.31918 | 0.31918 | 0.0 | 1.10 Other | | 0.03363 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348196.0 ave 348196 max 348196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348196 Ave neighs/atom = 43.524500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.058868700191, Press = -14.645528800594 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36391.157 -36391.157 -36705.321 -36705.321 303.84711 303.84711 161921.71 161921.71 -339.48178 -339.48178 8000 -36382.066 -36382.066 -36701.253 -36701.253 308.70592 308.70592 162028.37 162028.37 -862.17197 -862.17197 Loop time of 28.596 on 1 procs for 1000 steps with 8000 atoms Performance: 3.021 ns/day, 7.943 hours/ns, 34.970 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.194 | 28.194 | 28.194 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052215 | 0.052215 | 0.052215 | 0.0 | 0.18 Output | 4.73e-05 | 4.73e-05 | 4.73e-05 | 0.0 | 0.00 Modify | 0.31522 | 0.31522 | 0.31522 | 0.0 | 1.10 Other | | 0.03462 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 347644.0 ave 347644 max 347644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347644 Ave neighs/atom = 43.455500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.05881805959, Press = -0.900546036987562 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36382.066 -36382.066 -36701.253 -36701.253 308.70592 308.70592 162028.37 162028.37 -862.17197 -862.17197 9000 -36390.804 -36390.804 -36708.11 -36708.11 306.8869 306.8869 161882.49 161882.49 -130.01056 -130.01056 Loop time of 28.9716 on 1 procs for 1000 steps with 8000 atoms Performance: 2.982 ns/day, 8.048 hours/ns, 34.517 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.569 | 28.569 | 28.569 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053264 | 0.053264 | 0.053264 | 0.0 | 0.18 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.3161 | 0.3161 | 0.3161 | 0.0 | 1.09 Other | | 0.0334 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346694.0 ave 346694 max 346694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346694 Ave neighs/atom = 43.336750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.078058073895, Press = 3.17278852247046 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36390.804 -36390.804 -36708.11 -36708.11 306.8869 306.8869 161882.49 161882.49 -130.01056 -130.01056 10000 -36384.485 -36384.485 -36705.871 -36705.871 310.83235 310.83235 161825.95 161825.95 330.81085 330.81085 Loop time of 29.088 on 1 procs for 1000 steps with 8000 atoms Performance: 2.970 ns/day, 8.080 hours/ns, 34.378 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.686 | 28.686 | 28.686 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052714 | 0.052714 | 0.052714 | 0.0 | 0.18 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.3156 | 0.3156 | 0.3156 | 0.0 | 1.08 Other | | 0.03356 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 347910.0 ave 347910 max 347910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347910 Ave neighs/atom = 43.488750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.130815854678, Press = 1.41354310660671 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36384.485 -36384.485 -36705.871 -36705.871 310.83235 310.83235 161825.95 161825.95 330.81085 330.81085 11000 -36380.264 -36380.264 -36709.031 -36709.031 317.97129 317.97129 161819.34 161819.34 351.70873 351.70873 Loop time of 28.812 on 1 procs for 1000 steps with 8000 atoms Performance: 2.999 ns/day, 8.003 hours/ns, 34.708 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.411 | 28.411 | 28.411 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051773 | 0.051773 | 0.051773 | 0.0 | 0.18 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.31578 | 0.31578 | 0.31578 | 0.0 | 1.10 Other | | 0.03369 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348024.0 ave 348024 max 348024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348024 Ave neighs/atom = 43.503000 Neighbor list builds = 0 Dangerous builds = 0 161863.62492305 LAMMPS calculation completed = -0.484919005374986 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36464.029 -36464.029 -36746.431 -36746.431 273.12856 273.12856 161750.47 161750.47 -528.46038 -528.46038 12000 -36472.844 -36472.844 -36756.245 -36756.245 274.09497 274.09497 161584.42 161584.42 329.72565 329.72565 Loop time of 27.8878 on 1 procs for 1000 steps with 8000 atoms Performance: 3.098 ns/day, 7.747 hours/ns, 35.858 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.496 | 27.496 | 27.496 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050805 | 0.050805 | 0.050805 | 0.0 | 0.18 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.30816 | 0.30816 | 0.30816 | 0.0 | 1.11 Other | | 0.03323 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349912.0 ave 349912 max 349912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349912 Ave neighs/atom = 43.739000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.28699069594, Press = -4.47431608855321 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36472.844 -36472.844 -36756.245 -36756.245 274.09497 274.09497 161584.42 161584.42 329.72565 329.72565 13000 -36476.47 -36476.47 -36755.137 -36755.137 269.51669 269.51669 161483.48 161483.48 827.87074 827.87074 Loop time of 28.0091 on 1 procs for 1000 steps with 8000 atoms Performance: 3.085 ns/day, 7.780 hours/ns, 35.703 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.617 | 27.617 | 27.617 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050561 | 0.050561 | 0.050561 | 0.0 | 0.18 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.30862 | 0.30862 | 0.30862 | 0.0 | 1.10 Other | | 0.03306 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351240.0 ave 351240 max 351240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351240 Ave neighs/atom = 43.905000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.265948544674, Press = 0.990174815087068 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36476.47 -36476.47 -36755.137 -36755.137 269.51669 269.51669 161483.48 161483.48 827.87074 827.87074 14000 -36470.331 -36470.331 -36751.383 -36751.383 271.82332 271.82332 161652.62 161652.62 -27.916976 -27.916976 Loop time of 27.8262 on 1 procs for 1000 steps with 8000 atoms Performance: 3.105 ns/day, 7.730 hours/ns, 35.937 timesteps/s 100.0% CPU useith 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.568 | 27.568 | 27.568 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050302 | 0.050302 | 0.050302 | 0.0 | 0.18 Output | 4.73e-05 | 4.73e-05 | 4.73e-05 | 0.0 | 0.00 Modify | 0.31249 | 0.31249 | 0.31249 | 0.0 | 1.12 Other | | 0.03329 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349366.0 ave 349366 max 349366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349366 Ave neighs/atom = 43.670750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.067592845533, Press = 2.22137662556132 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36428.63 -36428.63 -36728.125 -36728.125 289.66047 289.66047 161730.47 161730.47 144.49025 144.49025 15000 -36428.471 -36428.471 -36730.516 -36730.516 292.12733 292.12733 161756.69 161756.69 39.110123 39.110123 Loop time of 27.6607 on 1 procs for 1000 steps with 8000 atoms Performance: 3.124 ns/day, 7.684 hours/ns, 36.152 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.272 | 27.272 | 27.272 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05007 | 0.05007 | 0.05007 | 0.0 | 0.18 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.3062 | 0.3062 | 0.3062 | 0.0 | 1.11 Other | | 0.03278 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349066.0 ave 349066 max 349066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349066 Ave neighs/atom = 43.633250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.033722978654, Press = 1.01256913188992 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36428.471 -36428.471 -36730.516 -36730.516 292.12733 292.12733 161756.69 161756.69 39.110123 39.110123 16000 -36437.779 -36437.779 -36732.73 -36732.73 285.26499 285.26499 161731.34 161731.34 37.093454 37.093454 Loop time of 24.8346 on 1 procs for 1000 steps with 8000 atoms Performance: 3.479 ns/day, 6.899 hours/ns, 40.266 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.474 | 24.474 | 24.474 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045458 | 0.045458 | 0.045458 | 0.0 | 0.18 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.28513 | 0.28513 | 0.28513 | 0.0 | 1.15 Other | | 0.03019 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349094.0 ave 349094 max 349094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349094 Ave neighs/atom = 43.636750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.960163109935, Press = 0.703135668126749 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36437.779 -36437.779 -36732.73 -36732.73 285.26499 285.26499 161731.34 161731.34 37.093454 37.093454 17000 -36428.831 -36428.831 -36735.663 -36735.663 296.75683 296.75683 161743.07 161743.07 37.133832 37.133832 Loop time of 24.722 on 1 procs for 1000 steps with 8000 atoms Performance: 3.495 ns/day, 6.867 hours/ns, 40.450 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.363 | 24.363 | 24.363 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044454 | 0.044454 | 0.044454 | 0.0 | 0.18 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.28425 | 0.28425 | 0.28425 | 0.0 | 1.15 Other | | 0.03006 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349376.0 ave 349376 max 349376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349376 Ave neighs/atom = 43.672000 Neighbor list builds = 0 Dangerous builds = 0 161754.119428128 LAMMPS calculation completed