LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 5.4254524 5.4254524 5.4254524 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.254524 54.254524 54.254524) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.254524 54.254524 54.254524) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 159701.088187084 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_667792548433_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36833.326 -36833.326 -37177.787 -37177.787 333.15 333.15 159701.09 159701.09 2303.8362 2303.8362 1000 -36454.558 -36454.558 -36815.838 -36815.838 349.41638 349.41638 159846.18 159846.18 492.98247 492.98247 Loop time of 27.2155 on 1 procs for 1000 steps with 8000 atoms Performance: 3.175 ns/day, 7.560 hours/ns, 36.744 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.481 | 26.481 | 26.481 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062081 | 0.062081 | 0.062081 | 0.0 | 0.23 Output | 0.0003316 | 0.0003316 | 0.0003316 | 0.0 | 0.00 Modify | 0.60585 | 0.60585 | 0.60585 | 0.0 | 2.23 Other | | 0.06604 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36454.558 -36454.558 -36815.838 -36815.838 349.41638 349.41638 159846.18 159846.18 492.98247 492.98247 2000 -36491.977 -36491.977 -36833.796 -36833.796 330.59446 330.59446 159900.28 159900.28 129.93214 129.93214 Loop time of 26.2343 on 1 procs for 1000 steps with 8000 atoms Performance: 3.293 ns/day, 7.287 hours/ns, 38.118 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 | 25.575 | 25.575 | 25.575 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044898 | 0.044898 | 0.044898 | 0.0 | 0.17 Output | 0.00015357 | 0.00015357 | 0.00015357 | 0.0 | 0.00 Modify | 0.5548 | 0.5548 | 0.5548 | 0.0 | 2.11 Other | | 0.05913 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36491.977 -36491.977 -36833.796 -36833.796 330.59446 330.59446 159900.28 159900.28 129.93214 129.93214 3000 -36474.956 -36474.956 -36820.408 -36820.408 334.1076 334.1076 159953.2 159953.2 -215.57246 -215.57246 Loop time of 26.2302 on 1 procs for 1000 steps with 8000 atoms Performance: 3.294 ns/day, 7.286 hours/ns, 38.124 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 | 25.573 | 25.573 | 25.573 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044563 | 0.044563 | 0.044563 | 0.0 | 0.17 Output | 0.00015516 | 0.00015516 | 0.00015516 | 0.0 | 0.00 Modify | 0.55334 | 0.55334 | 0.55334 | 0.0 | 2.11 Other | | 0.05912 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36474.956 -36474.956 -36820.408 -36820.408 334.1076 334.1076 159953.2 159953.2 -215.57246 -215.57246 4000 -36481.793 -36481.793 -36823.87 -36823.87 330.84479 330.84479 159952.99 159952.99 -74.821177 -74.821177 Loop time of 26.377 on 1 procs for 1000 steps with 8000 atoms Performance: 3.276 ns/day, 7.327 hours/ns, 37.912 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 | 25.714 | 25.714 | 25.714 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045091 | 0.045091 | 0.045091 | 0.0 | 0.17 Output | 0.00011947 | 0.00011947 | 0.00011947 | 0.0 | 0.00 Modify | 0.55802 | 0.55802 | 0.55802 | 0.0 | 2.12 Other | | 0.05989 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 223998.0 ave 223998 max 223998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223998 Ave neighs/atom = 27.999750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36481.793 -36481.793 -36823.87 -36823.87 330.84479 330.84479 159952.99 159952.99 -74.821177 -74.821177 5000 -36478.769 -36478.769 -36825.149 -36825.149 335.00595 335.00595 159978.24 159978.24 -93.785807 -93.785807 Loop time of 26.2962 on 1 procs for 1000 steps with 8000 atoms Performance: 3.286 ns/day, 7.305 hours/ns, 38.028 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 | 25.636 | 25.636 | 25.636 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044679 | 0.044679 | 0.044679 | 0.0 | 0.17 Output | 0.00012172 | 0.00012172 | 0.00012172 | 0.0 | 0.00 Modify | 0.55663 | 0.55663 | 0.55663 | 0.0 | 2.12 Other | | 0.05929 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 336.164645271307, Press = -167.885191443257 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36478.769 -36478.769 -36825.149 -36825.149 335.00595 335.00595 159978.24 159978.24 -93.785807 -93.785807 6000 -36478.449 -36478.449 -36823.448 -36823.448 333.67072 333.67072 160063.92 160063.92 -781.04506 -781.04506 Loop time of 26.4109 on 1 procs for 1000 steps with 8000 atoms Performance: 3.271 ns/day, 7.336 hours/ns, 37.863 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 | 25.735 | 25.735 | 25.735 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045397 | 0.045397 | 0.045397 | 0.0 | 0.17 Output | 9.7636e-05 | 9.7636e-05 | 9.7636e-05 | 0.0 | 0.00 Modify | 0.57064 | 0.57064 | 0.57064 | 0.0 | 2.16 Other | | 0.05956 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.715369007197, Press = -25.2776121407879 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36478.449 -36478.449 -36823.448 -36823.448 333.67072 333.67072 160063.92 160063.92 -781.04506 -781.04506 7000 -36485.121 -36485.121 -36824.997 -36824.997 328.71555 328.71555 160145.43 160145.43 -1363.0553 -1363.0553 Loop time of 26.5458 on 1 procs for 1000 steps with 8000 atoms Performance: 3.255 ns/day, 7.374 hours/ns, 37.671 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 | 25.868 | 25.868 | 25.868 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045342 | 0.045342 | 0.045342 | 0.0 | 0.17 Output | 0.00012712 | 0.00012712 | 0.00012712 | 0.0 | 0.00 Modify | 0.57201 | 0.57201 | 0.57201 | 0.0 | 2.15 Other | | 0.06064 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.218547138231, Press = 13.659938723933 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36569.78 -36569.78 -36871.156 -36871.156 291.47928 291.47928 159858.14 159858.14 389.16784 389.16784 8000 -36561.046 -36561.046 -36865.079 -36865.079 294.05017 294.05017 160109.53 160109.53 -1240.4185 -1240.4185 Loop time of 23.4482 on 1 procs for 1000 steps with 8000 atoms Performance: 3.685 ns/day, 6.513 hours/ns, 42.647 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 | 22.742 | 22.742 | 22.742 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046539 | 0.046539 | 0.046539 | 0.0 | 0.20 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.5823 | 0.5823 | 0.5823 | 0.0 | 2.48 Other | | 0.0771 | | | 0.33 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.17887080409, Press = 5.16064441428229 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36561.046 -36561.046 -36865.079 -36865.079 294.05017 294.05017 160109.53 160109.53 -1240.4185 -1240.4185 9000 -36567.262 -36567.262 -36871.805 -36871.805 294.54344 294.54344 159921.37 159921.37 38.314816 38.314816 Loop time of 24.6621 on 1 procs for 1000 steps with 8000 atoms Performance: 3.503 ns/day, 6.851 hours/ns, 40.548 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 | 23.92 | 23.92 | 23.92 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049455 | 0.049455 | 0.049455 | 0.0 | 0.20 Output | 9.8916e-05 | 9.8916e-05 | 9.8916e-05 | 0.0 | 0.00 Modify | 0.61789 | 0.61789 | 0.61789 | 0.0 | 2.51 Other | | 0.07479 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.152126996763, Press = -1.91204824931258 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36567.262 -36567.262 -36871.805 -36871.805 294.54344 294.54344 159921.37 159921.37 38.314816 38.314816 10000 -36560.834 -36560.834 -36863.489 -36863.489 292.71631 292.71631 159868.81 159868.81 255.75201 255.75201 Loop time of 24.5477 on 1 procs for 1000 steps with 8000 atoms Performance: 3.520 ns/day, 6.819 hours/ns, 40.737 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 | 23.809 | 23.809 | 23.809 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049179 | 0.049179 | 0.049179 | 0.0 | 0.20 Output | 0.00011448 | 0.00011448 | 0.00011448 | 0.0 | 0.00 Modify | 0.61531 | 0.61531 | 0.61531 | 0.0 | 2.51 Other | | 0.07394 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.154181290361, Press = 3.30104517184592 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36560.834 -36560.834 -36863.489 -36863.489 292.71631 292.71631 159868.81 159868.81 255.75201 255.75201 11000 -36559.574 -36559.574 -36869.019 -36869.019 299.28329 299.28329 159933.06 159933.06 -29.484581 -29.484581 Loop time of 24.847 on 1 procs for 1000 steps with 8000 atoms Performance: 3.477 ns/day, 6.902 hours/ns, 40.246 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 | 24.098 | 24.098 | 24.098 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049692 | 0.049692 | 0.049692 | 0.0 | 0.20 Output | 0.00013551 | 0.00013551 | 0.00013551 | 0.0 | 0.00 Modify | 0.62513 | 0.62513 | 0.62513 | 0.0 | 2.52 Other | | 0.0744 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.138634801707, Press = 2.19312190182665 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36559.574 -36559.574 -36869.019 -36869.019 299.28329 299.28329 159933.06 159933.06 -29.484581 -29.484581 12000 -36569.846 -36569.846 -36872.832 -36872.832 293.03672 293.03672 159925.55 159925.55 -69.216115 -69.216115 Loop time of 24.6187 on 1 procs for 1000 steps with 8000 atoms Performance: 3.510 ns/day, 6.839 hours/ns, 40.620 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 | 23.88 | 23.88 | 23.88 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048722 | 0.048722 | 0.048722 | 0.0 | 0.20 Output | 9.7606e-05 | 9.7606e-05 | 9.7606e-05 | 0.0 | 0.00 Modify | 0.61714 | 0.61714 | 0.61714 | 0.0 | 2.51 Other | | 0.07292 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.12096079642, Press = 2.46781617252797 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36569.846 -36569.846 -36872.832 -36872.832 293.03672 293.03672 159925.55 159925.55 -69.216115 -69.216115 13000 -36555.726 -36555.726 -36867.27 -36867.27 301.31376 301.31376 160022.37 160022.37 -748.431 -748.431 Loop time of 23.287 on 1 procs for 1000 steps with 8000 atoms Performance: 3.710 ns/day, 6.469 hours/ns, 42.942 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 | 22.603 | 22.603 | 22.603 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044727 | 0.044727 | 0.044727 | 0.0 | 0.19 Output | 9.6493e-05 | 9.6493e-05 | 9.6493e-05 | 0.0 | 0.00 Modify | 0.5725 | 0.5725 | 0.5725 | 0.0 | 2.46 Other | | 0.06666 | | | 0.29 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.168849351573, Press = 0.291615104104992 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36555.726 -36555.726 -36867.27 -36867.27 301.31376 301.31376 160022.37 160022.37 -748.431 -748.431 14000 -36568.907 -36568.907 -36870.792 -36870.792 291.97193 291.97193 159831.63 159831.63 567.11017 567.11017 Loop time of 22.8949 on 1 procs for 1000 steps with 8000 atoms Performance: 3.774 ns/day, 6.360 hours/ns, 43.678 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 | 22.228 | 22.228 | 22.228 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04364 | 0.04364 | 0.04364 | 0.0 | 0.19 Output | 0.00013587 | 0.00013587 | 0.00013587 | 0.0 | 0.00 Modify | 0.55867 | 0.55867 | 0.55867 | 0.0 | 2.44 Other | | 0.06447 | | | 0.28 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.242276952728, Press = 0.493219990971399 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36568.907 -36568.907 -36870.792 -36870.792 291.97193 291.97193 159831.63 159831.63 567.11017 567.11017 15000 -36563.086 -36563.086 -36865.935 -36865.935 292.90429 292.90429 159910.39 159910.39 -15.983428 -15.983428 Loop time of 22.709 on 1 procs for 1000 steps with 8000 atoms Performance: 3.805 ns/day, 6.308 hours/ns, 44.035 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 | 22.045 | 22.045 | 22.045 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043494 | 0.043494 | 0.043494 | 0.0 | 0.19 Output | 9.7425e-05 | 9.7425e-05 | 9.7425e-05 | 0.0 | 0.00 Modify | 0.55503 | 0.55503 | 0.55503 | 0.0 | 2.44 Other | | 0.06499 | | | 0.29 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.329716488514, Press = 1.81487865023601 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36563.086 -36563.086 -36865.935 -36865.935 292.90429 292.90429 159910.39 159910.39 -15.983428 -15.983428 16000 -36565.966 -36565.966 -36864.868 -36864.868 289.08727 289.08727 159934.77 159934.77 -115.69766 -115.69766 Loop time of 22.8288 on 1 procs for 1000 steps with 8000 atoms Performance: 3.785 ns/day, 6.341 hours/ns, 43.804 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 | 22.165 | 22.165 | 22.165 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043594 | 0.043594 | 0.043594 | 0.0 | 0.19 Output | 0.00010389 | 0.00010389 | 0.00010389 | 0.0 | 0.00 Modify | 0.55477 | 0.55477 | 0.55477 | 0.0 | 2.43 Other | | 0.06501 | | | 0.28 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.378959140354, Press = 1.57357993039623 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36565.966 -36565.966 -36864.868 -36864.868 289.08727 289.08727 159934.77 159934.77 -115.69766 -115.69766 17000 -36565.035 -36565.035 -36868.336 -36868.336 293.34131 293.34131 159962.41 159962.41 -230.14209 -230.14209 Loop time of 23.3736 on 1 procs for 1000 steps with 8000 atoms Performance: 3.696 ns/day, 6.493 hours/ns, 42.783 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 | 22.685 | 22.685 | 22.685 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045333 | 0.045333 | 0.045333 | 0.0 | 0.19 Output | 0.00012325 | 0.00012325 | 0.00012325 | 0.0 | 0.00 Modify | 0.57555 | 0.57555 | 0.57555 | 0.0 | 2.46 Other | | 0.06716 | | | 0.29 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.405540424401, Press = 0.430215936963244 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36565.035 -36565.035 -36868.336 -36868.336 293.34131 293.34131 159962.41 159962.41 -230.14209 -230.14209 18000 -36568.698 -36568.698 -36873.842 -36873.842 295.12339 295.12339 159828.95 159828.95 658.87303 658.87303 Loop time of 22.9758 on 1 procs for 1000 steps with 8000 atoms Performance: 3.760 ns/day, 6.382 hours/ns, 43.524 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 | 22.295 | 22.295 | 22.295 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044374 | 0.044374 | 0.044374 | 0.0 | 0.19 Output | 9.1927e-05 | 9.1927e-05 | 9.1927e-05 | 0.0 | 0.00 Modify | 0.56652 | 0.56652 | 0.56652 | 0.0 | 2.47 Other | | 0.06937 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.370417508001, Press = 0.360995109369484 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36568.698 -36568.698 -36873.842 -36873.842 295.12339 295.12339 159828.95 159828.95 658.87303 658.87303 19000 -36564.502 -36564.502 -36870.222 -36870.222 295.68107 295.68107 159845.27 159845.27 492.56315 492.56315 Loop time of 22.8267 on 1 procs for 1000 steps with 8000 atoms Performance: 3.785 ns/day, 6.341 hours/ns, 43.808 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 | 22.165 | 22.165 | 22.165 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043589 | 0.043589 | 0.043589 | 0.0 | 0.19 Output | 0.00011783 | 0.00011783 | 0.00011783 | 0.0 | 0.00 Modify | 0.55444 | 0.55444 | 0.55444 | 0.0 | 2.43 Other | | 0.0637 | | | 0.28 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.292523533558, Press = 2.42367358855946 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36564.502 -36564.502 -36870.222 -36870.222 295.68107 295.68107 159845.27 159845.27 492.56315 492.56315 20000 -36570.058 -36570.058 -36870.526 -36870.526 290.6012 290.6012 160047.41 160047.41 -873.30479 -873.30479 Loop time of 22.711 on 1 procs for 1000 steps with 8000 atoms Performance: 3.804 ns/day, 6.309 hours/ns, 44.031 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 | 22.049 | 22.049 | 22.049 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04373 | 0.04373 | 0.04373 | 0.0 | 0.19 Output | 0.00012641 | 0.00012641 | 0.00012641 | 0.0 | 0.00 Modify | 0.55452 | 0.55452 | 0.55452 | 0.0 | 2.44 Other | | 0.0635 | | | 0.28 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.217263322928, Press = 1.05560149692601 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36570.058 -36570.058 -36870.526 -36870.526 290.6012 290.6012 160047.41 160047.41 -873.30479 -873.30479 21000 -36564.12 -36564.12 -36868.589 -36868.589 294.47154 294.47154 159924.03 159924.03 -3.2009803 -3.2009803 Loop time of 22.7046 on 1 procs for 1000 steps with 8000 atoms Performance: 3.805 ns/day, 6.307 hours/ns, 44.044 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 | 22.042 | 22.042 | 22.042 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043718 | 0.043718 | 0.043718 | 0.0 | 0.19 Output | 0.00013436 | 0.00013436 | 0.00013436 | 0.0 | 0.00 Modify | 0.55525 | 0.55525 | 0.55525 | 0.0 | 2.45 Other | | 0.06345 | | | 0.28 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 159918.620853309 LAMMPS calculation completed