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 = 5.4270926 5.4270926 5.4270926 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.270926 54.270926 54.270926) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.270926 54.270926 54.270926) create_atoms CPU = 0.007 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 159845.969888008 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_477506997611_001#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 = 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 -36757.576 -36757.576 -37040 -37040 273.15 273.15 159845.97 159845.97 1887.1862 1887.1862 1000 -36450.913 -36450.913 -36755.507 -36755.507 294.59239 294.59239 160516.04 160516.04 -337.0503 -337.0503 Loop time of 138.984 on 1 procs for 1000 steps with 8000 atoms Performance: 0.622 ns/day, 38.607 hours/ns, 7.195 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.98 | 136.98 | 136.98 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24344 | 0.24344 | 0.24344 | 0.0 | 0.18 Output | 0.00030749 | 0.00030749 | 0.00030749 | 0.0 | 0.00 Modify | 1.5818 | 1.5818 | 1.5818 | 0.0 | 1.14 Other | | 0.1796 | | | 0.13 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 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 : 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 -36450.913 -36450.913 -36755.507 -36755.507 294.59239 294.59239 160516.04 160516.04 -337.0503 -337.0503 2000 -36481.026 -36481.026 -36749.148 -36749.148 259.31753 259.31753 160503.89 160503.89 -264.03688 -264.03688 Loop time of 139.635 on 1 procs for 1000 steps with 8000 atoms Performance: 0.619 ns/day, 38.788 hours/ns, 7.162 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.59 | 137.59 | 137.59 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24405 | 0.24405 | 0.24405 | 0.0 | 0.17 Output | 0.00033448 | 0.00033448 | 0.00033448 | 0.0 | 0.00 Modify | 1.6232 | 1.6232 | 1.6232 | 0.0 | 1.16 Other | | 0.1821 | | | 0.13 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: 353538.0 ave 353538 max 353538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353538 Ave neighs/atom = 44.192250 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 = 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 : 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 -36481.026 -36481.026 -36749.148 -36749.148 259.31753 259.31753 160503.89 160503.89 -264.03688 -264.03688 3000 -36466.413 -36466.413 -36748.454 -36748.454 272.78004 272.78004 160427.92 160427.92 247.57685 247.57685 Loop time of 133.323 on 1 procs for 1000 steps with 8000 atoms Performance: 0.648 ns/day, 37.034 hours/ns, 7.501 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.4 | 131.4 | 131.4 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22656 | 0.22656 | 0.22656 | 0.0 | 0.17 Output | 0.00030442 | 0.00030442 | 0.00030442 | 0.0 | 0.00 Modify | 1.5231 | 1.5231 | 1.5231 | 0.0 | 1.14 Other | | 0.1751 | | | 0.13 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: 353598.0 ave 353598 max 353598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353598 Ave neighs/atom = 44.199750 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 = 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 : 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 -36381.394 -36381.394 -36711.776 -36711.776 319.53324 319.53324 160616.17 160616.17 -326.65407 -326.65407 4000 -36389.84 -36389.84 -36711.367 -36711.367 310.96918 310.96918 160585.71 160585.71 -190.13409 -190.13409 Loop time of 139.949 on 1 procs for 1000 steps with 8000 atoms Performance: 0.617 ns/day, 38.875 hours/ns, 7.145 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.9 | 137.9 | 137.9 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22817 | 0.22817 | 0.22817 | 0.0 | 0.16 Output | 0.00026389 | 0.00026389 | 0.00026389 | 0.0 | 0.00 Modify | 1.6416 | 1.6416 | 1.6416 | 0.0 | 1.17 Other | | 0.183 | | | 0.13 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: 351686.0 ave 351686 max 351686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351686 Ave neighs/atom = 43.960750 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 = 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 : 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 -36389.84 -36389.84 -36711.367 -36711.367 310.96918 310.96918 160585.71 160585.71 -190.13409 -190.13409 5000 -36388.815 -36388.815 -36711.129 -36711.129 311.73059 311.73059 160434.73 160434.73 659.27606 659.27606 Loop time of 140.017 on 1 procs for 1000 steps with 8000 atoms Performance: 0.617 ns/day, 38.894 hours/ns, 7.142 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.96 | 137.96 | 137.96 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22889 | 0.22889 | 0.22889 | 0.0 | 0.16 Output | 0.00028757 | 0.00028757 | 0.00028757 | 0.0 | 0.00 Modify | 1.6478 | 1.6478 | 1.6478 | 0.0 | 1.18 Other | | 0.1838 | | | 0.13 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: 351884.0 ave 351884 max 351884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351884 Ave neighs/atom = 43.985500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.348451560451, Press = 484.368192228532 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 : 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 -36388.815 -36388.815 -36711.129 -36711.129 311.73059 311.73059 160434.73 160434.73 659.27606 659.27606 6000 -36384.001 -36384.001 -36702.96 -36702.96 308.48529 308.48529 160468.77 160468.77 418.12839 418.12839 Loop time of 136.924 on 1 procs for 1000 steps with 8000 atoms Performance: 0.631 ns/day, 38.034 hours/ns, 7.303 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.86 | 134.86 | 134.86 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24749 | 0.24749 | 0.24749 | 0.0 | 0.18 Output | 0.00022946 | 0.00022946 | 0.00022946 | 0.0 | 0.00 Modify | 1.6333 | 1.6333 | 1.6333 | 0.0 | 1.19 Other | | 0.1809 | | | 0.13 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: 352346.0 ave 352346 max 352346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352346 Ave neighs/atom = 44.043250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.731776185361, Press = 15.853531860072 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 : 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 -36384.001 -36384.001 -36702.96 -36702.96 308.48529 308.48529 160468.77 160468.77 418.12839 418.12839 7000 -36391.77 -36391.77 -36709.442 -36709.442 307.24089 307.24089 160552.32 160552.32 -132.8322 -132.8322 Loop time of 122.559 on 1 procs for 1000 steps with 8000 atoms Performance: 0.705 ns/day, 34.044 hours/ns, 8.159 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.79 | 120.79 | 120.79 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21231 | 0.21231 | 0.21231 | 0.0 | 0.17 Output | 0.00026837 | 0.00026837 | 0.00026837 | 0.0 | 0.00 Modify | 1.3916 | 1.3916 | 1.3916 | 0.0 | 1.14 Other | | 0.1651 | | | 0.13 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: 351484.0 ave 351484 max 351484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351484 Ave neighs/atom = 43.935500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.115378424628, Press = 9.04083913252059 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 : 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 -36391.77 -36391.77 -36709.442 -36709.442 307.24089 307.24089 160552.32 160552.32 -132.8322 -132.8322 8000 -36381.221 -36381.221 -36709.787 -36709.787 317.77739 317.77739 160552.37 160552.37 4.0289297 4.0289297 Loop time of 136.662 on 1 procs for 1000 steps with 8000 atoms Performance: 0.632 ns/day, 37.962 hours/ns, 7.317 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 | 134.62 | 134.62 | 134.62 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22558 | 0.22558 | 0.22558 | 0.0 | 0.17 Output | 0.00022274 | 0.00022274 | 0.00022274 | 0.0 | 0.00 Modify | 1.6405 | 1.6405 | 1.6405 | 0.0 | 1.20 Other | | 0.1793 | | | 0.13 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: 351656.0 ave 351656 max 351656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351656 Ave neighs/atom = 43.957000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.09070169957, Press = 6.36120977925843 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 : 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 -36381.221 -36381.221 -36709.787 -36709.787 317.77739 317.77739 160552.37 160552.37 4.0289297 4.0289297 9000 -36391.455 -36391.455 -36715.108 -36715.108 313.02502 313.02502 160490.73 160490.73 390.37093 390.37093 Loop time of 120.683 on 1 procs for 1000 steps with 8000 atoms Performance: 0.716 ns/day, 33.523 hours/ns, 8.286 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 | 118.95 | 118.95 | 118.95 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20616 | 0.20616 | 0.20616 | 0.0 | 0.17 Output | 0.00022243 | 0.00022243 | 0.00022243 | 0.0 | 0.00 Modify | 1.3683 | 1.3683 | 1.3683 | 0.0 | 1.13 Other | | 0.1626 | | | 0.13 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: 351766.0 ave 351766 max 351766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351766 Ave neighs/atom = 43.970750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.042671567785, Press = 3.81996081603313 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 : 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 -36391.455 -36391.455 -36715.108 -36715.108 313.02502 313.02502 160490.73 160490.73 390.37093 390.37093 10000 -36384.246 -36384.246 -36715.076 -36715.076 319.96632 319.96632 160498.1 160498.1 428.6922 428.6922 Loop time of 123.564 on 1 procs for 1000 steps with 8000 atoms Performance: 0.699 ns/day, 34.323 hours/ns, 8.093 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 | 121.77 | 121.77 | 121.77 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21214 | 0.21214 | 0.21214 | 0.0 | 0.17 Output | 0.00030093 | 0.00030093 | 0.00030093 | 0.0 | 0.00 Modify | 1.4165 | 1.4165 | 1.4165 | 0.0 | 1.15 Other | | 0.1636 | | | 0.13 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: 351962.0 ave 351962 max 351962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351962 Ave neighs/atom = 43.995250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.16385374708, Press = 1.68013772752346 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 : 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 -36384.246 -36384.246 -36715.076 -36715.076 319.96632 319.96632 160498.1 160498.1 428.6922 428.6922 11000 -36386.553 -36386.553 -36711.913 -36711.913 314.67617 314.67617 160620.67 160620.67 -399.73018 -399.73018 Loop time of 139.168 on 1 procs for 1000 steps with 8000 atoms Performance: 0.621 ns/day, 38.658 hours/ns, 7.186 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 | 137.08 | 137.08 | 137.08 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23277 | 0.23277 | 0.23277 | 0.0 | 0.17 Output | 0.00022579 | 0.00022579 | 0.00022579 | 0.0 | 0.00 Modify | 1.6674 | 1.6674 | 1.6674 | 0.0 | 1.20 Other | | 0.1833 | | | 0.13 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: 352274.0 ave 352274 max 352274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352274 Ave neighs/atom = 44.034250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.205207903384, Press = -0.40539592924835 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 : 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 -36386.553 -36386.553 -36711.913 -36711.913 314.67617 314.67617 160620.67 160620.67 -399.73018 -399.73018 12000 -36384.284 -36384.284 -36714.672 -36714.672 319.53916 319.53916 160690.41 160690.41 -646.74828 -646.74828 Loop time of 125.673 on 1 procs for 1000 steps with 8000 atoms Performance: 0.687 ns/day, 34.909 hours/ns, 7.957 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.84 | 123.84 | 123.84 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21247 | 0.21247 | 0.21247 | 0.0 | 0.17 Output | 0.00022695 | 0.00022695 | 0.00022695 | 0.0 | 0.00 Modify | 1.4484 | 1.4484 | 1.4484 | 0.0 | 1.15 Other | | 0.1682 | | | 0.13 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: 351636.0 ave 351636 max 351636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351636 Ave neighs/atom = 43.954500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.456917459053, Press = 2.55951767772537 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 : 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 -36384.284 -36384.284 -36714.672 -36714.672 319.53916 319.53916 160690.41 160690.41 -646.74828 -646.74828 13000 -36386.256 -36386.256 -36715 -36715 317.94866 317.94866 160594.96 160594.96 -191.55669 -191.55669 Loop time of 118.825 on 1 procs for 1000 steps with 8000 atoms Performance: 0.727 ns/day, 33.007 hours/ns, 8.416 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.12 | 117.12 | 117.12 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20804 | 0.20804 | 0.20804 | 0.0 | 0.18 Output | 0.00028554 | 0.00028554 | 0.00028554 | 0.0 | 0.00 Modify | 1.3301 | 1.3301 | 1.3301 | 0.0 | 1.12 Other | | 0.1617 | | | 0.14 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: 351932.0 ave 351932 max 351932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351932 Ave neighs/atom = 43.991500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.395027951776, Press = 5.39875174309206 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 : 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 -36386.256 -36386.256 -36715 -36715 317.94866 317.94866 160594.96 160594.96 -191.55669 -191.55669 14000 -36391.158 -36391.158 -36715.837 -36715.837 314.01737 314.01737 160483.19 160483.19 459.26958 459.26958 Loop time of 132.757 on 1 procs for 1000 steps with 8000 atoms Performance: 0.651 ns/day, 36.877 hours/ns, 7.533 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.78 | 130.78 | 130.78 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22424 | 0.22424 | 0.22424 | 0.0 | 0.17 Output | 0.00022694 | 0.00022694 | 0.00022694 | 0.0 | 0.00 Modify | 1.5778 | 1.5778 | 1.5778 | 0.0 | 1.19 Other | | 0.176 | | | 0.13 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: 352020.0 ave 352020 max 352020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352020 Ave neighs/atom = 44.002500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.316142942055, Press = 2.80626296762247 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 : 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 -36391.158 -36391.158 -36715.837 -36715.837 314.01737 314.01737 160483.19 160483.19 459.26958 459.26958 15000 -36381.396 -36381.396 -36708.948 -36708.948 316.79601 316.79601 160495.03 160495.03 412.80017 412.80017 Loop time of 120.71 on 1 procs for 1000 steps with 8000 atoms Performance: 0.716 ns/day, 33.531 hours/ns, 8.284 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.98 | 118.98 | 118.98 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20836 | 0.20836 | 0.20836 | 0.0 | 0.17 Output | 0.00032772 | 0.00032772 | 0.00032772 | 0.0 | 0.00 Modify | 1.3626 | 1.3626 | 1.3626 | 0.0 | 1.13 Other | | 0.1611 | | | 0.13 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: 352246.0 ave 352246 max 352246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352246 Ave neighs/atom = 44.030750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.366108277178, Press = 1.61514996713864 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 : 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 -36381.396 -36381.396 -36708.948 -36708.948 316.79601 316.79601 160495.03 160495.03 412.80017 412.80017 16000 -36389.55 -36389.55 -36710.01 -36710.01 309.93794 309.93794 160518.74 160518.74 116.89185 116.89185 Loop time of 119.386 on 1 procs for 1000 steps with 8000 atoms Performance: 0.724 ns/day, 33.163 hours/ns, 8.376 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.67 | 117.67 | 117.67 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20958 | 0.20958 | 0.20958 | 0.0 | 0.18 Output | 0.00022891 | 0.00022891 | 0.00022891 | 0.0 | 0.00 Modify | 1.3411 | 1.3411 | 1.3411 | 0.0 | 1.12 Other | | 0.161 | | | 0.13 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: 351980.0 ave 351980 max 351980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351980 Ave neighs/atom = 43.997500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.347152129097, Press = 0.824265880062031 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 : 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 -36389.55 -36389.55 -36710.01 -36710.01 309.93794 309.93794 160518.74 160518.74 116.89185 116.89185 17000 -36382.705 -36382.705 -36705.409 -36705.409 312.10723 312.10723 160597.43 160597.43 -229.68495 -229.68495 Loop time of 118.755 on 1 procs for 1000 steps with 8000 atoms Performance: 0.728 ns/day, 32.987 hours/ns, 8.421 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.06 | 117.06 | 117.06 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20965 | 0.20965 | 0.20965 | 0.0 | 0.18 Output | 0.00022643 | 0.00022643 | 0.00022643 | 0.0 | 0.00 Modify | 1.3279 | 1.3279 | 1.3279 | 0.0 | 1.12 Other | | 0.1614 | | | 0.14 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: 351898.0 ave 351898 max 351898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351898 Ave neighs/atom = 43.987250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.333048152229, Press = 0.236462383393122 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 : 17000 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 17000 -36382.705 -36382.705 -36705.409 -36705.409 312.10723 312.10723 160597.43 160597.43 -229.68495 -229.68495 18000 -36387.423 -36387.423 -36707.901 -36707.901 309.95439 309.95439 160760.36 160760.36 -1231.5198 -1231.5198 Loop time of 118.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.728 ns/day, 32.986 hours/ns, 8.421 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.05 | 117.05 | 117.05 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20722 | 0.20722 | 0.20722 | 0.0 | 0.17 Output | 0.00022555 | 0.00022555 | 0.00022555 | 0.0 | 0.00 Modify | 1.3308 | 1.3308 | 1.3308 | 0.0 | 1.12 Other | | 0.1603 | | | 0.13 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: 351274.0 ave 351274 max 351274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351274 Ave neighs/atom = 43.909250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.268771094743, Press = 0.448540460229985 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 : 18000 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 18000 -36387.423 -36387.423 -36707.901 -36707.901 309.95439 309.95439 160760.36 160760.36 -1231.5198 -1231.5198 19000 -36388.518 -36388.518 -36712.865 -36712.865 313.69635 313.69635 160635.66 160635.66 -491.29253 -491.29253 Loop time of 118.596 on 1 procs for 1000 steps with 8000 atoms Performance: 0.729 ns/day, 32.943 hours/ns, 8.432 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.9 | 116.9 | 116.9 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20876 | 0.20876 | 0.20876 | 0.0 | 0.18 Output | 0.00027535 | 0.00027535 | 0.00027535 | 0.0 | 0.00 Modify | 1.3293 | 1.3293 | 1.3293 | 0.0 | 1.12 Other | | 0.161 | | | 0.14 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: 350958.0 ave 350958 max 350958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350958 Ave neighs/atom = 43.869750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.219370042872, Press = 2.87443872441052 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 : 19000 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 19000 -36388.518 -36388.518 -36712.865 -36712.865 313.69635 313.69635 160635.66 160635.66 -491.29253 -491.29253 20000 -36386.874 -36386.874 -36707.692 -36707.692 310.28332 310.28332 160489.64 160489.64 395.9587 395.9587 Loop time of 135.882 on 1 procs for 1000 steps with 8000 atoms Performance: 0.636 ns/day, 37.745 hours/ns, 7.359 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 | 133.85 | 133.85 | 133.85 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23449 | 0.23449 | 0.23449 | 0.0 | 0.17 Output | 0.0002241 | 0.0002241 | 0.0002241 | 0.0 | 0.00 Modify | 1.6138 | 1.6138 | 1.6138 | 0.0 | 1.19 Other | | 0.1809 | | | 0.13 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: 351572.0 ave 351572 max 351572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351572 Ave neighs/atom = 43.946500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.168240438483, Press = 2.23705844535203 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 : 20000 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 20000 -36386.874 -36386.874 -36707.692 -36707.692 310.28332 310.28332 160489.64 160489.64 395.9587 395.9587 21000 -36385.674 -36385.674 -36715.277 -36715.277 318.77978 318.77978 160424.32 160424.32 754.39727 754.39727 Loop time of 117.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.735 ns/day, 32.647 hours/ns, 8.508 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 | 115.85 | 115.85 | 115.85 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20402 | 0.20402 | 0.20402 | 0.0 | 0.17 Output | 0.00027042 | 0.00027042 | 0.00027042 | 0.0 | 0.00 Modify | 1.3157 | 1.3157 | 1.3157 | 0.0 | 1.12 Other | | 0.1593 | | | 0.14 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: 351864.0 ave 351864 max 351864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351864 Ave neighs/atom = 43.983000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.273863056995, Press = 1.02927763717147 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 : 21000 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 21000 -36385.674 -36385.674 -36715.277 -36715.277 318.77978 318.77978 160424.32 160424.32 754.39727 754.39727 22000 -36383.258 -36383.258 -36712.243 -36712.243 318.18273 318.18273 160467 160467 531.64023 531.64023 Loop time of 117.697 on 1 procs for 1000 steps with 8000 atoms Performance: 0.734 ns/day, 32.694 hours/ns, 8.496 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 | 116.02 | 116.02 | 116.02 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20413 | 0.20413 | 0.20413 | 0.0 | 0.17 Output | 0.00022464 | 0.00022464 | 0.00022464 | 0.0 | 0.00 Modify | 1.3168 | 1.3168 | 1.3168 | 0.0 | 1.12 Other | | 0.1591 | | | 0.14 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: 352500.0 ave 352500 max 352500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35# of neighbors = 353864 Ave neighs/atom = 44.233000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.238736342139, Press = -0.426050396920052 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 : 22000 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 22000 -36471.165 -36471.165 -36757.14 -36757.14 276.5839 276.5839 160439.34 160439.34 190.98966 190.98966 23000 -36472.539 -36472.539 -36754.221 -36754.221 272.4323 272.4323 160495.94 160495.94 -225.48952 -225.48952 Loop time of 119.978 on 1 procs for 1000 steps with 8000 atoms Performance: 0.720 ns/day, 33.327 hours/ns, 8.335 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 | 118.26 | 118.26 | 118.26 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21546 | 0.21546 | 0.21546 | 0.0 | 0.18 Output | 0.00022968 | 0.00022968 | 0.00022968 | 0.0 | 0.00 Modify | 1.3415 | 1.3415 | 1.3415 | 0.0 | 1.12 Other | | 0.1611 | | | 0.13 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: 354042.0 ave 354042 max 354042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354042 Ave neighs/atom = 44.255250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.240921360984, Press = -0.715018065779419 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 : 23000 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 23000 -36472.539 -36472.539 -36754.221 -36754.221 272.4323 272.4323 160495.94 160495.94 -225.48952 -225.48952 24000 -36471.602 -36471.602 -36757.795 -36757.795 276.79584 276.79584 160433.36 160433.36 193.39916 193.39916 Loop time of 136.276 on 1 procs for 1000 steps with 8000 atoms Performance: 0.634 ns/day, 37.854 hours/ns, 7.338 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 | 134.26 | 134.26 | 134.26 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2329 | 0.2329 | 0.2329 | 0.0 | 0.17 Output | 0.00029193 | 0.00029193 | 0.00029193 | 0.0 | 0.00 Modify | 1.6023 | 1.6023 | 1.6023 | 0.0 | 1.18 Other | | 0.1823 | | | 0.13 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: 353844.0 ave 353844 max 353844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353844 Ave neighs/atom = 44.230500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.180616635436, Press = -0.784816019215604 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 : 24000 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 24000 -36471.602 -36471.602 -36757.795 -36757.795 276.79584 276.79584 160433.36 160433.36 193.39916 193.39916 25000 -36466.181 -36466.181 -36752.385 -36752.385 276.80587 276.80587 160512.81 160512.81 -249.74543 -249.74543 Loop time of 140.902 on 1 procs for 1000 steps with 8000 atoms Performance: 0.613 ns/day, 39.139 hours/ns, 7.097 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.81 | 138.81 | 138.81 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23153 | 0.23153 | 0.23153 | 0.0 | 0.16 Output | 0.00027305 | 0.00027305 | 0.00027305 | 0.0 | 0.00 Modify | 1.6735 | 1.6735 | 1.6735 | 0.0 | 1.19 Other | | 0.183 | | | 0.13 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: 354258.0 ave 354258 max 354258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354258 Ave neighs/atom = 44.282250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196801995938, Press = -0.851210930616597 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 : 25000 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 25000 -36466.181 -36466.181 -36752.385 -36752.385 276.80587 276.80587 160512.81 160512.81 -249.74543 -249.74543 26000 -36473.084 -36473.084 -36754.281 -36754.281 271.96299 271.96299 160489.52 160489.52 -228.25921 -228.25921 Loop time of 140.102 on 1 procs for 1000 steps with 8000 atoms Performance: 0.617 ns/day, 38.917 hours/ns, 7.138 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 | 138.02 | 138.02 | 138.02 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23651 | 0.0 | 0.17 Output | 0.00029274 | 0.00029274 | 0.00029274 | 0.0 | 0.00 Modify | 1.6603 | 1.6603 | 1.6603 | 0.0 | 1.18 Other | | 0.1843 | | | 0.13 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: 352628.0 ave 352628 max 352628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352628 Ave neighs/atom = 44.078500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.304084575766, Press = 1.54728529978162 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 : 26000 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 26000 -36432.715 -36432.715 -36731.165 -36731.165 288.64981 288.64981 160579.76 160579.76 -528.33144 -528.33144 27000 -36422.4 -36422.4 -36726.526 -36726.526 294.13908 294.13908 160612.08 160612.08 -578.9924 -578.9924 Loop time of 140.353 on 1 procs for 1000 steps with 8000 atoms Performance: 0.616 ns/day, 38.987 hours/ns, 7.125 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.26 | 138.26 | 138.26 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24071 | 0.24071 | 0.24071 | 0.0 | 0.17 Output | 0.00027981 | 0.00027981 | 0.00027981 | 0.0 | 0.00 Modify | 1.6619 | 1.6619 | 1.6619 | 0.0 | 1.18 Other | | 0.1864 | | | 0.13 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: 352328.0 ave 352328 max 352328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352328 Ave neighs/atom = 44.041000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.337302121549, Press = 1.1956640579393 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 : 27000 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 27000 -36422.4 -36422.4 -36726.526 -36726.526 294.13908 294.13908 160612.08 160612.08 -578.9924 -578.9924 28000 -36432.078 -36432.078 -36731.749 -36731.749 289.83018 289.83018 160548.62 160548.62 -295.50576 -295.50576 Loop time of 139.747 on 1 procs for 1000 steps with 8000 atoms Performance: 0.618 ns/day, 38.819 hours/ns, 7.156 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.66 | 137.66 | 137.66 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23556 | 0.23556 | 0.23556 | 0.0 | 0.17 Output | 0.00022323 | 0.00022323 | 0.00022323 | 0.0 | 0.00 Modify | 1.6703 | 1.6703 | 1.6703 | 0.0 | 1.20 Other | | 0.1822 | | | 0.13 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: 351984.0 ave 351984 max 351984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351984 Ave neighs/atom = 43.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.361154665786, Press = 0.706631280590933 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 : 28000 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 28000 -36432.078 -36432.078 -36731.749 -36731.749 289.83018 289.83018 160548.62 160548.62 -295.50576 -295.50576 29000 -36428.045 -36428.045 -36732.644 -36732.644 294.59761 294.59761 160579.06 160579.06 -410.21182 -410.21182 Loop time of 140.165 on 1 procs for 1000 steps with 8000 atoms Performance: 0.616 ns/day, 38.935 hours/ns, 7.134 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.07 | 138.07 | 138.07 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23044 | 0.23044 | 0.23044 | 0.0 | 0.16 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 1.6812 | 1.6812 | 1.6812 | 0.0 | 1.20 Other | | 0.1836 | | | 0.13 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: 352622.0 ave 352622 max 352622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352622 Ave neighs/atom = 44.077750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.368677101032, Press = 0.631174368188907 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 : 29000 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 29000 -36428.045 -36428.045 -36732.644 -36732.644 294.59761 294.59761 160579.06 160579.06 -410.21182 -410.21182 30000 -36434.669 -36434.669 -36732.927 -36732.927 288.46394 288.46394 160547.95 160547.95 -332.61793 -332.61793 Loop time of 133.254 on 1 procs for 1000 steps with 8000 atoms Performance: 0.648 ns/day, 37.015 hours/ns, 7.504 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.3 | 131.3 | 131.3 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22326 | 0.22326 | 0.22326 | 0.0 | 0.17 Output | 0.0004951 | 0.0004951 | 0.0004951 | 0.0 | 0.00 Modify | 1.5564 | 1.5564 | 1.5564 | 0.0 | 1.17 Other | | 0.1754 | | | 0.13 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: 352514.0 ave 352514 max 352514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352514 Ave neighs/atom = 44.064250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.323497010619, Press = 0.276579761795294 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 : 30000 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 30000 -36434.669 -36434.669 -36732.927 -36732.927 288.46394 288.46394 160547.95 160547.95 -332.61793 -332.61793 31000 -36424.666 -36424.666 -36730.384 -36730.384 295.67908 295.67908 160576.3 160576.3 -407.62187 -407.62187 Loop time of 130.499 on 1 procs for 1000 steps with 8000 atoms Performance: 0.662 ns/day, 36.250 hours/ns, 7.663 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.59 | 128.59 | 128.59 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22107 | 0.22107 | 0.22107 | 0.0 | 0.17 Output | 0.00034026 | 0.00034026 | 0.00034026 | 0.0 | 0.00 Modify | 1.5185 | 1.5185 | 1.5185 | 0.0 | 1.16 Other | | 0.1736 | | | 0.13 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: 352490.0 ave 352490 max 352490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352490 Ave neighs/atom = 44.061250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.315071934847, Press = 0.402914554781883 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 : 31000 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 31000 -36424.666 -36424.666 -36730.384 -36730.384 295.67908 295.67908 160576.3 160576.3 -407.62187 -407.62187 32000 -36433.49 -36433.49 -36736.706 -36736.706 293.25933 293.25933 160721.76 160721.76 -1312.4706 -1312.4706 Loop time of 132.64 on 1 procs for 1000 steps with 8000 atoms Performance: 0.651 ns/day, 36.844 hours/ns, 7.539 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.7 | 130.7 | 130.7 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22127 | 0.22127 | 0.22127 | 0.0 | 0.17 Output | 0.0002256 | 0.0002256 | 0.0002256 | 0.0 | 0.00 Modify | 1.5426 | 1.5426 | 1.5426 | 0.0 | 1.16 Other | | 0.1741 | | | 0.13 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: 352660.0 ave 352660 max 352660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352660 Ave neighs/atom = 44.082500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.321397839527, Press = 0.330400506396812 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 : 32000 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 32000 -36433.49 -36433.49 -36736.706 -36736.706 293.25933 293.25933 160721.76 160721.76 -1312.4706 -1312.4706 33000 -36428.782 -36428.782 -36729.895 -36729.895 291.22465 291.22465 160665.39 160665.39 -1064.2673 -1064.2673 Loop time of 118.237 on 1 procs for 1000 steps with 8000 atoms Performance: 0.731 ns/day, 32.843 hours/ns, 8.458 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 | 116.55 | 116.55 | 116.55 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20882 | 0.20882 | 0.20882 | 0.0 | 0.18 Output | 0.00022698 | 0.00022698 | 0.00022698 | 0.0 | 0.00 Modify | 1.3146 | 1.3146 | 1.3146 | 0.0 | 1.11 Other | | 0.1598 | | | 0.14 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: 352422.0 ave 352422 max 352422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352422 Ave neighs/atom = 44.052750 Neighbor list builds = 0 Dangerous builds = 0 160505.80281958 LAMMPS calculation completed 67361 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 : 33000 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 33000 -36341.516 -36341.516 -36688.063 -36688.063 335.16724 335.16724 160532.65 160532.65 502.8142 502.8142 34000 -36343.907 -36343.907 -36689.154 -36689.154 333.91019 333.91019 160646.76 160646.76 -295.94536 -295.94536 Loop time of 118.869 on 1 procs for 1000 steps with 8000 atoms Performance: 0.727 ns/day, 33.019 hours/ns, 8.413 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.16 | 117.16 | 117.16 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20906 | 0.20906 | 0.20906 | 0.0 | 0.18 Output | 0.00027842 | 0.00027842 | 0.00027842 | 0.0 | 0.00 Modify | 1.336 | 1.336 | 1.336 | 0.0 | 1.12 Other | | 0.1633 | | | 0.14 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: 351204.0 ave 351204 max 351204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351204 Ave neighs/atom = 43.900500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.559771977619, Press = 0.931991074611993 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 : 34000 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 34000 -36343.907 -36343.907 -36689.154 -36689.154 333.91019 333.91019 160646.76 160646.76 -295.94536 -295.94536 35000 -36342.553 -36342.553 -36686.717 -36686.717 332.86248 332.86248 160603.16 160603.16 8.8770955 8.8770955 Loop time of 117.356 on 1 procs for 1000 steps with 8000 atoms Performance: 0.736 ns/day, 32.599 hours/ns, 8.521 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 | 115.67 | 115.67 | 115.67 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20749 | 0.20749 | 0.20749 | 0.0 | 0.18 Output | 0.00028108 | 0.00028108 | 0.00028108 | 0.0 | 0.00 Modify | 1.3133 | 1.3133 | 1.3133 | 0.0 | 1.12 Other | | 0.1606 | | | 0.14 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: 350844.0 ave 350844 max 350844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350844 Ave neighs/atom = 43.855500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.601727337288, Press = 1.62993681164371 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 : 35000 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 35000 -36342.553 -36342.553 -36686.717 -36686.717 332.86248 332.86248 160603.16 160603.16 8.8770955 8.8770955 36000 -36348.339 -36348.339 -36687.318 -36687.318 327.84751 327.84751 160481.4 160481.4 648.47196 648.47196 Loop time of 117.268 on 1 procs for 1000 steps with 8000 atoms Performance: 0.737 ns/day, 32.574 hours/ns, 8.528 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 | 115.59 | 115.59 | 115.59 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20594 | 0.20594 | 0.20594 | 0.0 | 0.18 Output | 0.00023618 | 0.00023618 | 0.00023618 | 0.0 | 0.00 Modify | 1.3128 | 1.3128 | 1.3128 | 0.0 | 1.12 Other | | 0.1612 | | | 0.14 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: 350756.0 ave 350756 max 350756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350756 Ave neighs/atom = 43.844500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.569935101145, Press = 0.463760858464226 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 : 36000 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 36000 -36348.339 -36348.339 -36687.318 -36687.318 327.84751 327.84751 160481.4 160481.4 648.47196 648.47196 37000 -36343.027 -36343.027 -36686.769 -36686.769 332.45538 332.45538 160831.46 160831.46 -1461.3574 -1461.3574 Loop time of 117.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.737 ns/day, 32.580 hours/ns, 8.526 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 | 115.61 | 115.61 | 115.61 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20713 | 0.20713 | 0.20713 | 0.0 | 0.18 Output | 0.00028155 | 0.00028155 | 0.00028155 | 0.0 | 0.00 Modify | 1.3113 | 1.3113 | 1.3113 | 0.0 | 1.12 Other | | 0.1618 | | | 0.14 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: 351066.0 ave 351066 max 351066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351066 Ave neighs/atom = 43.883250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.578094784888, Press = 0.978881982528346 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 : 37000 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 37000 -36343.027 -36343.027 -36686.769 -36686.769 332.45538 332.45538 160831.46 160831.46 -1461.3574 -1461.3574 38000 -36340.791 -36340.791 -36688.693 -36688.693 336.47809 336.47809 160557.91 160557.91 304.35061 304.35061 Loop time of 135.557 on 1 procs for 1000 steps with 8000 atoms Performance: 0.637 ns/day, 37.655 hours/ns, 7.377 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 | 133.53 | 133.53 | 133.53 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22663 | 0.22663 | 0.22663 | 0.0 | 0.17 Output | 0.00028783 | 0.00028783 | 0.00028783 | 0.0 | 0.00 Modify | 1.6245 | 1.6245 | 1.6245 | 0.0 | 1.20 Other | | 0.1802 | | | 0.13 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: 349896.0 ave 349896 max 349896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349896 Ave neighs/atom = 43.737000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.553645855639, Press = 1.63306858865123 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 : 38000 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 38000 -36340.791 -36340.791 -36688.693 -36688.693 336.47809 336.47809 160557.91 160557.91 304.35061 304.35061 39000 -36354.14 -36354.14 -36696.248 -36696.248 330.87402 330.87402 160590.14 160590.14 -1.5876126 -1.5876126 Loop time of 138.974 on 1 procs for 1000 steps with 8000 atoms Performance: 0.622 ns/day, 38.604 hours/ns, 7.196 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 | 136.89 | 136.89 | 136.89 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23048 | 0.23048 | 0.23048 | 0.0 | 0.17 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 1.6746 | 1.6746 | 1.6746 | 0.0 | 1.20 Other | | 0.1835 | | | 0.13 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: 350926.0 ave 350926 max 350926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350926 Ave neighs/atom = 43.865750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.52545026218, Press = 0.691970443345907 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 : 39000 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 39000 -36354.14 -36354.14 -36696.248 -36696.248 330.87402 330.87402 160590.14 160590.14 -1.5876126 -1.5876126 40000 -36340.951 -36340.951 -36688.75 -36688.75 336.37818 336.37818 160712.05 160712.05 -605.00603 -605.00603 Loop time of 135.71 on 1 procs for 1000 steps with 8000 atoms Performance: 0.637 ns/day, 37.697 hours/ns, 7.369 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 | 133.68 | 133.68 | 133.68 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.227 | 0.227 | 0.227 | 0.0 | 0.17 Output | 0.0002227 | 0.0002227 | 0.0002227 | 0.0 | 0.00 Modify | 1.6247 | 1.6247 | 1.6247 | 0.0 | 1.20 Other | | 0.1794 | | | 0.13 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: 351338.0 ave 351338 max 351338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351338 Ave neighs/atom = 43.917250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.475041767549, Press = 1.30039176628223 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 : 40000 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 40000 -36340.951 -36340.951 -36688.75 -36688.75 336.37818 336.37818 160712.05 160712.05 -605.00603 -605.00603 41000 -36343.797 -36343.797 -36690.864 -36690.864 335.67032 335.67032 160430.15 160430.15 1074.7649 1074.7649 Loop time of 117.577 on 1 procs for 1000 steps with 8000 atoms Performance: 0.735 ns/day, 32.660 hours/ns, 8.505 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 | 115.89 | 115.89 | 115.89 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20864 | 0.20864 | 0.20864 | 0.0 | 0.18 Output | 0.00022555 | 0.00022555 | 0.00022555 | 0.0 | 0.00 Modify | 1.3147 | 1.3147 | 1.3147 | 0.0 | 1.12 Other | | 0.1616 | | | 0.14 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: 350626.0 ave 350626 max 350626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350626 Ave neighs/atom = 43.828250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.468155980957, Press = 1.14503883613831 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 : 41000 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 41000 -36343.797 -36343.797 -36690.864 -36690.864 335.67032 335.67032 160430.15 160430.15 1074.7649 1074.7649 42000 -36341.421 -36341.421 -36691.573 -36691.573 338.65424 338.65424 160703.51 160703.51 -644.536 -644.536 Loop time of 137.617 on 1 procs for 1000 steps with 8000 atoms Performance: 0.628 ns/day, 38.227 hours/ns, 7.267 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.57 | 135.57 | 135.57 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23154 | 0.23154 | 0.23154 | 0.0 | 0.17 Output | 0.00023139 | 0.00023139 | 0.00023139 | 0.0 | 0.00 Modify | 1.6361 | 1.6361 | 1.6361 | 0.0 | 1.19 Other | | 0.1835 | | | 0.13 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: 351484.0 ave 351484 max 351484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351484 Ave neighs/atom = 43.935500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.507595009429, Press = 0.307337106814083 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 : 42000 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 42000 -36341.421 -36341.421 -36691.573 -36691.573 338.65424 338.65424 160703.51 160703.51 -644.536 -644.536 43000 -36346.035 -36346.035 -36691.101 -36691.101 333.73462 333.73462 160624.73 160624.73 -150.64052 -150.64052 Loop time of 117.913 on 1 procs for 1000 steps with 8000 atoms Performance: 0.733 ns/day, 32.754 hours/ns, 8.481 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 | 116.22 | 116.22 | 116.22 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20609 | 0.20609 | 0.20609 | 0.0 | 0.17 Output | 0.00022544 | 0.00022544 | 0.00022544 | 0.0 | 0.00 Modify | 1.3212 | 1.3212 | 1.3212 | 0.0 | 1.12 Other | | 0.1621 | | | 0.14 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: 350532.0 ave 350532 max 350532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350532 Ave neighs/atom = 43.816500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.510782767451, Press = 1.49601292854891 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 : 43000 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 43000 -36346.035 -36346.035 -36691.101 -36691.101 333.73462 333.73462 160624.73 160624.73 -150.64052 -150.64052 44000 -36350.947 -36350.947 -36693.703 -36693.703 331.50018 331.50018 160530.13 160530.13 337.81757 337.81757 Loop time of 117.353 on 1 procs for 1000 steps with 8000 atoms Performance: 0.736 ns/day, 32.598 hours/ns, 8.521 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 | 115.67 | 115.67 | 115.67 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20607 | 0.20607 | 0.20607 | 0.0 | 0.18 Output | 0.00022519 | 0.00022519 | 0.00022519 | 0.0 | 0.00 Modify | 1.3108 | 1.3108 | 1.3108 | 0.0 | 1.12 Other | | 0.1616 | | | 0.14 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: 350714.0 ave 350714 max 350714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350714 Ave neighs/atom = 43.839250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.513925912075, Press = 0.857670075857215 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 : 44000 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 44000 -36350.947 -36350.947 -36693.703 -36693.703 331.50018 331.50018 160530.13 160530.13 337.81757 337.81757 45000 -36347.428 -36347.428 -36689.471 -36689.471 330.81121 330.81121 160673.6 160673.6 -565.92941 -565.92941 Loop time of 117.474 on 1 procs for 1000 steps with 8000 atoms Performance: 0.735 ns/day, 32.632 hours/ns, 8.513 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 | 115.8 | 115.8 | 115.8 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20588 | 0.20588 | 0.20588 | 0.0 | 0.18 Output | 0.00022594 | 0.00022594 | 0.00022594 | 0.0 | 0.00 Modify | 1.3114 | 1.3114 | 1.3114 | 0.0 | 1.12 Other | | 0.1611 | | | 0.14 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: 351476.0 ave 351476 max 351476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351476 Ave neighs/atom = 43.934500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.498886616421, Press = 0.816635347181491 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 : 45000 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 45000 -36347.428 -36347.428 -36689.471 -36689.471 330.81121 330.81121 160673.6 160673.6 -565.92941 -565.92941 46000 -36347.743 -36347.743 -36693.992 -36693.992 334.87881 334.87881 160553.37 160553.37 214.19296 214.19296 Loop time of 117.279 on 1 procs for 1000 steps with 8000 atoms Performance: 0.737 ns/day, 32.577 hours/ns, 8.527 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 | 115.6 | 115.6 | 115.6 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20753 | 0.20753 | 0.20753 | 0.0 | 0.18 Output | 0.00022466 | 0.00022466 | 0.00022466 | 0.0 | 0.00 Modify | 1.31 | 1.31 | 1.31 | 0.0 | 1.12 Other | | 0.1612 | | | 0.14 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: 350328.0 ave 350328 max 350328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350328 Ave neighs/atom = 43.791000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.461027408596, Press = 1.19966286561025 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 : 46000 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 46000 -36347.743 -36347.743 -36693.992 -36693.992 334.87881 334.87881 160553.37 160553.37 214.19296 214.19296 47000 -36345.98 -36345.98 -36688.922 -36688.922 331.68122 331.68122 160550.74 160550.74 333.2321 333.2321 Loop time of 118.628 on 1 procs for 1000 steps with 8000 atoms Performance: 0.728 ns/day, 32.952 hours/ns, 8.430 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.93 | 116.93 | 116.93 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20994 | 0.20994 | 0.20994 | 0.0 | 0.18 Output | 0.00022656 | 0.00022656 | 0.00022656 | 0.0 | 0.00 Modify | 1.3284 | 1.3284 | 1.3284 | 0.0 | 1.12 Other | | 0.1623 | | | 0.14 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: 351106.0 ave 351106 max 351106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351106 Ave neighs/atom = 43.888250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.458967421348, Press = 0.464836924744739 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 : 47000 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 47000 -36345.98 -36345.98 -36688.922 -36688.922 331.68122 331.68122 160550.74 160550.74 333.2321 333.2321 48000 -36339.181 -36339.181 -36687.558 -36687.558 336.93656 336.93656 160802.05 160802.05 -1146.4993 -1146.4993 Loop time of 118.644 on 1 procs for 1000 steps with 8000 atoms Performance: 0.728 ns/day, 32.957 hours/ns, 8.429 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.94 | 116.94 | 116.94 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21098 | 0.21098 | 0.21098 | 0.0 | 0.18 Output | 0.00022657 | 0.00022657 | 0.00022657 | 0.0 | 0.00 Modify | 1.3273 | 1.3273 | 1.3273 | 0.0 | 1.12 Other | | 0.1629 | | | 0.14 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: 351180.0 ave 351180 max 351180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351180 Ave neighs/atom = 43.897500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.454219034786, Press = 1.06993322627013 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 : 48000 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 48000 -36339.181 -36339.181 -36687.558 -36687.558 336.93656 336.93656 160802.05 160802.05 -1146.4993 -1146.4993 49000 -36344.42 -36344.42 -36695.768 -36695.768 339.811 339.811 160425.19 160425.19 1046.5385 1046.5385 Loop time of 117.188 on 1 procs for 1000 steps with 8000 atoms Performance: 0.737 ns/day, 32.552 hours/ns, 8.533 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 | 115.51 | 115.51 | 115.51 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20282 | 0.20282 | 0.20282 | 0.0 | 0.17 Output | 0.00028069 | 0.00028069 | 0.00028069 | 0.0 | 0.00 Modify | 1.311 | 1.311 | 1.311 | 0.0 | 1.12 Other | | 0.1621 | | | 0.14 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: 350132.0 ave 350132 max 350132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350132 Ave neighs/atom = 43.766500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.453919507152, Press = 1.1352917640692 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 : 49000 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 49000 -36344.42 -36344.42 -36695.768 -36695.768 339.811 339.811 160425.19 160425.19 1046.5385 1046.5385 50000 -36340.033 -36340.033 -36685.625 -36685.625 334.24365 334.24365 160624.55 160624.55 -62.151988 -62.151988 Loop time of 117.866 on 1 procs for 1000 steps with 8000 atoms Performance: 0.733 ns/day, 32.741 hours/ns, 8.484 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 | 116.18 | 116.18 | 116.18 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20573 | 0.20573 | 0.20573 | 0.0 | 0.17 Output | 0.00022371 | 0.00022371 | 0.00022371 | 0.0 | 0.00 Modify | 1.3212 | 1.3212 | 1.3212 | 0.0 | 1.12 Other | | 0.1619 | | | 0.14 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: 351890.0 ave 351890 max 351890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351890 Ave neighs/atom = 43.986250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.48628212112, Press = 0.444461820922013 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 : 50000 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 50000 -36340.033 -36340.033 -36685.625 -36685.625 334.24365 334.24365 160624.55 160624.55 -62.151988 -62.151988 51000 -36345.544 -36345.544 -36687.58 -36687.58 330.80443 330.80443 160625.98 160625.98 -105.11182 -105.11182 Loop time of 117.636 on 1 procs for 1000 steps with 8000 atoms Performance: 0.734 ns/day, 32.677 hours/ns, 8.501 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 | 115.95 | 115.95 | 115.95 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20507 | 0.20507 | 0.20507 | 0.0 | 0.17 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 1.3186 | 1.3186 | 1.3186 | 0.0 | 1.12 Other | | 0.1616 | | | 0.14 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: 350568.0 ave 350568 max 350568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350568 Ave neighs/atom = 43.821000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.498130780481, Press = 1.01466958569609 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 : 51000 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 51000 -36345.544 -36345.544 -36687.58 -36687.58 330.80443 330.80443 160625.98 160625.98 -105.11182 -105.11182 52000 -36342.632 -36342.632 -36690.824 -36690.824 336.75812 336.75812 160530.45 160530.45 463.10083 463.10083 Loop time of 117.628 on 1 procs for 1000 steps with 8000 atoms Performance: 0.735 ns/day, 32.674 hours/ns, 8.501 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 | 115.94 | 115.94 | 115.94 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20553 | 0.20553 | 0.20553 | 0.0 | 0.17 Output | 0.00022366 | 0.00022366 | 0.00022366 | 0.0 | 0.00 Modify | 1.3185 | 1.3185 | 1.3185 | 0.0 | 1.12 Other | | 0.1614 | | | 0.14 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: 350738.0 ave 350738 max 350738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350738 Ave neighs/atom = 43.842250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.517526859704, Press = 0.759388579537255 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 : 52000 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 52000 -36342.632 -36342.632 -36690.824 -36690.824 336.75812 336.75812 160530.45 160530.45 463.10083 463.10083 53000 -36346.888 -36346.888 -36688.7 -36688.7 330.58818 330.58818 160657.61 160657.61 -257.13626 -257.13626 Loop time of 117.868 on 1 procs for 1000 steps with 8000 atoms Performance: 0.733 ns/day, 32.741 hours/ns, 8.484 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 | 116.18 | 116.18 | 116.18 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20887 | 0.20887 | 0.20887 | 0.0 | 0.18 Output | 0.00027559 | 0.00027559 | 0.00027559 | 0.0 | 0.00 Modify | 1.3198 | 1.3198 | 1.3198 | 0.0 | 1.12 Other | | 0.1601 | | | 0.14 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: 351042.0 ave 351042 max 351042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351042 Ave neighs/atom = 43.880250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.520243389301, Press = 0.369060319427154 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 : 53000 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 53000 -36346.888 -36346.888 -36688.7 -36688.7 330.58818 330.58818 160657.61 160657.61 -257.13626 -257.13626 54000 -36345.027 -36345.027 -36692.716 -36692.716 336.27167 336.27167 160577.64 160577.64 158.53772 158.53772 Loop time of 117.913 on 1 procs for 1000 steps with 8000 atoms Performance: 0.733 ns/day, 32.754 hours/ns, 8.481 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 | 116.22 | 116.22 | 116.22 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2075 | 0.2075 | 0.2075 | 0.0 | 0.18 Output | 0.0002763 | 0.0002763 | 0.0002763 | 0.0 | 0.00 Modify | 1.3209 | 1.3209 | 1.3209 | 0.0 | 1.12 Other | | 0.1607 | | | 0.14 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: 350702.0 ave 350702 max 350702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350702 Ave neighs/atom = 43.837750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.516923879729, Press = 1.43731238551818 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 : 54000 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 54000 -36345.027 -36345.027 -36692.716 -36692.716 336.27167 336.27167 160577.64 160577.64 158.53772 158.53772 55000 -36338.159 -36338.159 -36688.702 -36688.702 339.0319 339.0319 160504.62 160504.62 647.32704 647.32704 Loop time of 138.895 on 1 procs for 1000 steps with 8000 atoms Performance: 0.622 ns/day, 38.582 hours/ns, 7.200 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.81 | 136.81 | 136.81 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22872 | 0.22872 | 0.22872 | 0.0 | 0.16 Output | 0.00032815 | 0.00032815 | 0.00032815 | 0.0 | 0.00 Modify | 1.6715 | 1.6715 | 1.6715 | 0.0 | 1.20 Other | | 0.1831 | | | 0.13 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: 351012.0 ave 351012 max 351012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351012 Ave neighs/atom = 43.876500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.523042714892, Press = 0.38640971385709 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 : 55000 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 55000 -36338.159 -36338.159 -36688.702 -36688.702 339.0319 339.0319 160504.62 160504.62 647.32704 647.32704 56000 -36344.893 -36344.893 -36690.443 -36690.443 334.20324 334.20324 160668.76 160668.76 -354.39622 -354.39622 Loop time of 139.693 on 1 procs for 1000 steps with 8000 atoms Performance: 0.618 ns/day, 38.804 hours/ns, 7.159 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.6 | 137.6 | 137.6 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23134 | 0.23134 | 0.23134 | 0.0 | 0.17 Output | 0.00024932 | 0.00024932 | 0.00024932 | 0.0 | 0.00 Modify | 1.6751 | 1.6751 | 1.6751 | 0.0 | 1.20 Other | | 0.1835 | | | 0.13 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: 351266.0 ave 351266 max 351266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351266 Ave neighs/atom = 43.908250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.523207083088, Press = 0.649135567417029 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 : 56000 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 56000 -36344.893 -36344.893 -36690.443 -36690.443 334.20324 334.20324 160668.76 160668.76 -354.39622 -354.39622 57000 -36341.571 -36341.571 -36687.525 -36687.525 334.59371 334.59371 160541.97 160541.97 355.64549 355.64549 Loop time of 138.323 on 1 procs for 1000 steps with 8000 atoms Performance: 0.625 ns/day, 38.423 hours/ns, 7.229 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.25 | 136.25 | 136.25 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23081 | 0.23081 | 0.23081 | 0.0 | 0.17 Output | 0.00029243 | 0.00029243 | 0.00029243 | 0.0 | 0.00 Modify | 1.6634 | 1.6634 | 1.6634 | 0.0 | 1.20 Other | | 0.1834 | | | 0.13 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: 350598.0 ave 350598 max 350598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350598 Ave neighs/atom = 43.824750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.549603509251, Press = 0.878452905290755 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 : 57000 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 57000 -36341.571 -36341.571 -36687.525 -36687.525 334.59371 334.59371 160541.97 160541.97 355.64549 355.64549 58000 -36340.359 -36340.359 -36686.57 -36686.57 334.84315 334.84315 160598.34 160598.34 77.934316 77.934316 Loop time of 128.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.675 ns/day, 35.564 hours/ns, 7.811 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 | 126.15 | 126.15 | 126.15 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21908 | 0.21908 | 0.21908 | 0.0 | 0.17 Output | 0.00022706 | 0.00022706 | 0.00022706 | 0.0 | 0.00 Modify | 1.4868 | 1.4868 | 1.4868 | 0.0 | 1.16 Other | | 0.1721 | | | 0.13 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: 351300.0 ave 351300 max 351300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351300 Ave neighs/atom = 43.912500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.546275497615, Press = 0.387756844777821 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 : 58000 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 58000 -36340.359 -36340.359 -36686.57 -36686.57 334.84315 334.84315 160598.34 160598.34 77.934316 77.934316 59000 -36345.534 -36345.534 -36690.906 -36690.906 334.03054 334.03054 160761.85 160761.85 -876.72884 -876.72884 Loop time of 117.838 on 1 procs for 1000 steps with 8000 atoms Performance: 0.733 ns/day, 32.733 hours/ns, 8.486 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 | 116.15 | 116.15 | 116.15 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20993 | 0.20993 | 0.20993 | 0.0 | 0.18 Output | 0.00027503 | 0.00027503 | 0.00027503 | 0.0 | 0.00 Modify | 1.3177 | 1.3177 | 1.3177 | 0.0 | 1.12 Other | | 0.1615 | | | 0.14 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: 350900.0 ave 350900 max 350900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350900 Ave neighs/atom = 43.862500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.518138883588, Press = 0.977395148082552 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 : 59000 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 59000 -36345.534 -36345.534 -36690.906 -36690.906 334.03054 334.03054 160761.85 160761.85 -876.72884 -876.72884 60000 -36349.148 -36349.148 -36693.37 -36693.37 332.91875 332.91875 160403.28 160403.28 1133.6858 1133.6858 Loop time of 117.744 on 1 procs for 1000 steps with 8000 atoms Performance: 0.734 ns/day, 32.707 hours/ns, 8.493 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 | 116.06 | 116.06 | 116.06 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20942 | 0.20942 | 0.20942 | 0.0 | 0.18 Output | 0.0002288 | 0.0002288 | 0.0002288 | 0.0 | 0.00 Modify | 1.3178 | 1.3178 | 1.3178 | 0.0 | 1.12 Other | | 0.161 | | | 0.14 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: 350426.0 ave 350426 max 350426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350426 Ave neighs/atom = 43.803250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.499043273701, Press = 0.859967887715572 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 : 60000 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 60000 -36349.148 -36349.148 -36693.37 -36693.37 332.91875 332.91875 160403.28 160403.28 1133.6858 1133.6858 61000 -36345.111 -36345.111 -36687.319 -36687.319 330.9706 330.9706 160650.47 160650.47 -278.81392 -278.81392 Loop time of 118.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.730 ns/day, 32.861 hours/ns, 8.453 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.6 | 116.6 | 116.6 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21016 | 0.21016 | 0.21016 | 0.0 | 0.18 Output | 0.00022456 | 0.00022456 | 0.00022456 | 0.0 | 0.00 Modify | 1.3267 | 1.3267 | 1.3267 | 0.0 | 1.12 Other | | 0.162 | | | 0.14 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: 351832.0 ave 351832 max 351832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351832 Ave neighs/atom = 43.979000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.479682140154, Press = 0.407349970654521 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 : 61000 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 61000 -36345.111 -36345.111 -36687.319 -36687.319 330.9706 330.9706 160650.47 160650.47 -278.81392 -278.81392 62000 -36344.548 -36344.548 -36687.797 -36687.797 331.97796 331.97796 160647.44 160647.44 -226.85639 -226.85639 Loop time of 118.513 on 1 procs for 1000 steps with 8000 atoms Performance: 0.729 ns/day, 32.920 hours/ns, 8.438 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.82 | 116.82 | 116.82 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20723 | 0.20723 | 0.20723 | 0.0 | 0.17 Output | 0.00022663 | 0.00022663 | 0.00022663 | 0.0 | 0.00 Modify | 1.3248 | 1.3248 | 1.3248 | 0.0 | 1.12 Other | | 0.1622 | | | 0.14 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: 350668.0 ave 350668 max 350668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350668 Ave neighs/atom = 43.833500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.475215735522, Press = 0.855517698586909 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 : 62000 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 62000 -36344.548 -36344.548 -36687.797 -36687.797 331.97796 331.97796 160647.44 160647.44 -226.85639 -226.85639 63000 -36348.44 -36348.44 -36692.95 -36692.95 333.19728 333.19728 160500.96 160500.96 574.23948 574.23948 Loop time of 127.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.678 ns/day, 35.403 hours/ns, 7.846 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.59 | 125.59 | 125.59 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21653 | 0.21653 | 0.21653 | 0.0 | 0.17 Output | 0.00027885 | 0.00027885 | 0.00027885 | 0.0 | 0.00 Modify | 1.4747 | 1.4747 | 1.4747 | 0.0 | 1.16 Other | | 0.1711 | | | 0.13 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: 350572.0 ave 350572 max 350572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350572 Ave neighs/atom = 43.821500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.474751464307, Press = 0.554525267408455 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 : 63000 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 63000 -36348.44 -36348.44 -36692.95 -36692.95 333.19728 333.19728 160500.96 160500.96 574.23948 574.23948 64000 -36346.072 -36346.072 -36689.154 -36689.154 331.81677 331.81677 160713.53 160713.53 -641.80935 -641.80935 Loop time of 139.002 on 1 procs for 1000 steps with 8000 atoms Performance: 0.622 ns/day, 38.612 hours/ns, 7.194 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 | 136.93 | 136.93 | 136.93 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22828 | 0.22828 | 0.22828 | 0.0 | 0.16 Output | 0.00022833 | 0.00022833 | 0.00022833 | 0.0 | 0.00 Modify | 1.6651 | 1.6651 | 1.6651 | 0.0 | 1.20 Other | | 0.1819 | | | 0.13 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: 351270.0 ave 351270 max 351270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351270 Ave neighs/atom = 43.908750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.484261502618, Press = 0.362739430212816 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 : 64000 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 64000 -36346.072 -36346.072 -36689.154 -36689.154 331.81677 331.81677 160713.53 160713.53 -641.80935 -641.80935 65000 -36345.787 -36345.787 -36687.786 -36687.786 330.76887 330.76887 160554.66 160554.66 305.59107 305.59107 Loop time of 122.229 on 1 procs for 1000 steps with 8000 atoms Performance: 0.707 ns/day, 33.952 hours/ns, 8.181 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 | 120.46 | 120.46 | 120.46 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21262 | 0.21262 | 0.21262 | 0.0 | 0.17 Output | 0.00022476 | 0.00022476 | 0.00022476 | 0.0 | 0.00 Modify | 1.3922 | 1.3922 | 1.3922 | 0.0 | 1.14 Other | | 0.1646 | | | 0.13 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: 350452.0 ave 350452 max 350452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350452 Ave neighs/atom = 43.806500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.469906999018, Press = 1.5192002647078 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 : 65000 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 65000 -36345.787 -36345.787 -36687.786 -36687.786 330.76887 330.76887 160554.66 160554.66 305.59107 305.59107 66000 -36345.204 -36345.204 -36691.056 -36691.056 334.49522 334.49522 160476.67 160476.67 813.21726 813.21726 Loop time of 129.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.667 ns/day, 36.008 hours/ns, 7.714 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 | 127.72 | 127.72 | 127.72 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21901 | 0.21901 | 0.21901 | 0.0 | 0.17 Output | 0.00027509 | 0.00027509 | 0.00027509 | 0.0 | 0.00 Modify | 1.5149 | 1.5149 | 1.5149 | 0.0 | 1.17 Other | | 0.1726 | | | 0.13 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: 351002.0 ave 351002 max 351002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351002 Ave neighs/atom = 43.875250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.465831162911, Press = 0.314557534758165 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 : 66000 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 66000 -36345.204 -36345.204 -36691.056 -36691.056 334.49522 334.49522 160476.67 160476.67 813.21726 813.21726 67000 -36347.155 -36347.155 -36690.708 -36690.708 332.27158 332.27158 160713.49 160713.49 -715.86177 -715.86177 Loop time of 138.933 on 1 procs for 1000 steps with 8000 atoms Performance: 0.622 ns/day, 38.592 hours/ns, 7.198 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 | 136.85 | 136.85 | 136.85 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22835 | 0.22835 | 0.22835 | 0.0 | 0.16 Output | 0.00022545 | 0.00022545 | 0.00022545 | 0.0 | 0.00 Modify | 1.6762 | 1.6762 | 1.6762 | 0.0 | 1.21 Other | | 0.1821 | | | 0.13 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: 351438.0 ave 351438 max 351438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351438 Ave neighs/atom = 43.929750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.44912417838, Press = 0.604283488226539 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 : 67000 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 67000 -36347.155 -36347.155 -36690.708 -36690.708 332.27158 332.27158 160713.49 160713.49 -715.86177 -715.86177 68000 -36339.685 -36339.685 -36681.138 -36681.138 330.2408 330.2408 160550.71 160550.71 298.51869 298.51869 Loop time of 138.78 on 1 procs for 1000 steps with 8000 atoms Performance: 0.623 ns/day, 38.550 hours/ns, 7.206 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 | 136.7 | 136.7 | 136.7 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22692 | 0.22692 | 0.22692 | 0.0 | 0.16 Output | 0.00023765 | 0.00023765 | 0.00023765 | 0.0 | 0.00 Modify | 1.6743 | 1.6743 | 1.6743 | 0.0 | 1.21 Other | | 0.1821 | | | 0.13 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: 350342.0 ave 350342 max 350342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350342 Ave neighs/atom = 43.792750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.446769543994, Press = 0.764653868858697 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 : 68000 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 68000 -36339.685 -36339.685 -36681.138 -36681.138 330.2408 330.2408 160550.71 160550.71 298.51869 298.51869 69000 -36349.354 -36349.354 -36692.518 -36692.518 331.89551 331.89551 160575.12 160575.12 113.13221 113.13221 Loop time of 138.771 on 1 procs for 1000 steps with 8000 atoms Performance: 0.623 ns/day, 38.547 hours/ns, 7.206 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 | 136.7 | 136.7 | 136.7 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22597 | 0.22597 | 0.22597 | 0.0 | 0.16 Output | 0.00023536 | 0.00023536 | 0.00023536 | 0.0 | 0.00 Modify | 1.6632 | 1.6632 | 1.6632 | 0.0 | 1.20 Other | | 0.1819 | | | 0.13 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: 350514.0 ave 350514 max 350514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350514 Ave neighs/atom = 43.814250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.4576723, Press = 0.395119727672902 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 : 69000 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 69000 -36349.354 -36349.354 -36692.518 -36692.518 331.89551 331.89551 160575.12 160575.12 113.13221 113.13221 70000 -36339.184 -36339.184 -36685.442 -36685.442 334.88807 334.88807 160718.5 160718.5 -714.15597 -714.15597 Loop time of 138.657 on 1 procs for 1000 steps with 8000 atoms Performance: 0.623 ns/day, 38.516 hours/ns, 7.212 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 | 136.57 | 136.57 | 136.57 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22569 | 0.22569 | 0.22569 | 0.0 | 0.16 Output | 0.00027265 | 0.00027265 | 0.00027265 | 0.0 | 0.00 Modify | 1.6747 | 1.6747 | 1.6747 | 0.0 | 1.21 Other | | 0.1822 | | | 0.13 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: 350982.0 ave 350982 max 350982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350982 Ave neighs/atom = 43.872750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.466993942747, Press = 0.586467173467606 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 : 70000 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 70000 -36339.184 -36339.184 -36685.442 -36685.442 334.88807 334.88807 160718.5 160718.5 -714.15597 -714.15597 71000 -36350.449 -36350.449 -36692.439 -36692.439 330.75984 330.75984 160424.88 160424.88 1019.8658 1019.8658 Loop time of 126.658 on 1 procs for 1000 steps with 8000 atoms Performance: 0.682 ns/day, 35.183 hours/ns, 7.895 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 | 124.8 | 124.8 | 124.8 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2137 | 0.2137 | 0.2137 | 0.0 | 0.17 Output | 0.00052105 | 0.00052105 | 0.00052105 | 0.0 | 0.00 Modify | 1.4688 | 1.4688 | 1.4688 | 0.0 | 1.16 Other | | 0.1715 | | | 0.14 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: 350348.0 ave 350348 max 350348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350348 Ave neighs/atom = 43.793500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.4765323656, Press = 0.957641546344474 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 : 71000 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 71000 -36350.449 -36350.449 -36692.439 -36692.439 330.75984 330.75984 160424.88 160424.88 1019.8658 1019.8658 72000 -36342.353 -36342.353 -36691.184 -36691.184 337.37703 337.37703 160603.78 160603.78 -31.314376 -31.314376 Loop time of 117.521 on 1 procs for 1000 steps with 8000 atoms Performance: 0.735 ns/day, 32.645 hours/ns, 8.509 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 | 115.84 | 115.84 | 115.84 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20718 | 0.20718 | 0.20718 | 0.0 | 0.18 Output | 0.00027416 | 0.00027416 | 0.00027416 | 0.0 | 0.00 Modify | 1.3154 | 1.3154 | 1.3154 | 0.0 | 1.12 Other | | 0.1615 | | | 0.14 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: 351526.0 ave 351526 max 351526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351526 Ave neighs/atom = 43.940750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.476303857133, Press = 0.111299445792045 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 : 72000 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 72000 -36342.353 -36342.353 -36691.184 -36691.184 337.37703 337.37703 160603.78 160603.78 -31.314376 -31.314376 73000 -36346.875 -36346.875 -36691.767 -36691.767 333.56685 333.56685 160659.86 160659.86 -402.97845 -402.97845 Loop time of 117.673 on 1 procs for 1000 steps with 8000 atoms Performance: 0.734 ns/day, 32.687 hours/ns, 8.498 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 | 115.99 | 115.99 | 115.99 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20658 | 0.20658 | 0.20658 | 0.0 | 0.18 Output | 0.00022523 | 0.00022523 | 0.00022523 | 0.0 | 0.00 Modify | 1.3183 | 1.3183 | 1.3183 | 0.0 | 1.12 Other | | 0.1614 | | | 0.14 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: 350948.0 ave 350948 max 350948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350948 Ave neighs/atom = 43.868500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.474227559567, Press = 0.745884686636618 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 : 73000 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 73000 -36346.875 -36346.875 -36691.767 -36691.767 333.56685 333.56685 160659.86 160659.86 -402.97845 -402.97845 74000 -36346.323 -36346.323 -36691 -36691 333.35906 333.35906 160496.91 160496.91 589.29179 589.29179 Loop time of 129.162 on 1 procs for 1000 steps with 8000 atoms Performance: 0.669 ns/day, 35.878 hours/ns, 7.742 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.26 | 127.26 | 127.26 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21877 | 0.21877 | 0.21877 | 0.0 | 0.17 Output | 0.00027972 | 0.00027972 | 0.00027972 | 0.0 | 0.00 Modify | 1.5072 | 1.5072 | 1.5072 | 0.0 | 1.17 Other | | 0.1746 | | | 0.14 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: 350882.0 ave 350882 max 350882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350882 Ave neighs/atom = 43.860250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.493375049511, Press = 0.625242022501669 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 : 74000 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 74000 -36346.323 -36346.323 -36691 -36691 333.35906 333.35906 160496.91 160496.91 589.29179 589.29179 75000 -36343.727 -36343.727 -36693.119 -36693.119 337.91919 337.91919 160660.94 160660.94 -400.88922 -400.88922 Loop time of 139.003 on 1 procs for 1000 steps with 8000 atoms Performance: 0.622 ns/day, 38.612 hours/ns, 7.194 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 | 136.92 | 136.92 | 136.92 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22708 | 0.22708 | 0.22708 | 0.0 | 0.16 Output | 0.00028783 | 0.00028783 | 0.00028783 | 0.0 | 0.00 Modify | 1.6718 | 1.6718 | 1.6718 | 0.0 | 1.20 Other | | 0.1846 | | | 0.13 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: 351356.0 ave 351356 max 351356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351356 Ave neighs/atom = 43.919500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.490445590379, Press = 0.270403081550807 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 : 75000 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 75000 -36343.727 -36343.727 -36693.119 -36693.119 337.91919 337.91919 160660.94 160660.94 -400.88922 -400.88922 76000 -36342.993 -36342.993 -36688.926 -36688.926 334.57346 334.57346 160637.17 160637.17 -234.34161 -234.34161 Loop time of 138.544 on 1 procs for 1000 steps with 8000 atoms Performance: 0.624 ns/day, 38.484 hours/ns, 7.218 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.48 | 136.48 | 136.48 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22817 | 0.22817 | 0.22817 | 0.0 | 0.16 Output | 0.00028936 | 0.00028936 | 0.00028936 | 0.0 | 0.00 Modify | 1.6557 | 1.6557 | 1.6557 | 0.0 | 1.20 Other | | 0.1826 | | | 0.13 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: 350708.0 ave 350708 max 350708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350708 Ave neighs/atom = 43.838500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.481317783046, Press = 0.795400678748365 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 : 76000 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 76000 -36342.993 -36342.993 -36688.926 -36688.926 334.57346 334.57346 160637.17 160637.17 -234.34161 -234.34161 77000 -36338.623 -36338.623 -36687.247 -36687.247 337.17662 337.17662 160477.54 160477.54 690.24674 690.24674 Loop time of 139.457 on 1 procs for 1000 steps with 8000 atoms Performance: 0.620 ns/day, 38.738 hours/ns, 7.171 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.37 | 137.37 | 137.37 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22846 | 0.22846 | 0.22846 | 0.0 | 0.16 Output | 0.00027661 | 0.00027661 | 0.00027661 | 0.0 | 0.00 Modify | 1.671 | 1.671 | 1.671 | 0.0 | 1.20 Other | | 0.184 | | | 0.13 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: 350872.0 ave 350872 max 350872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350872 Ave neighs/atom = 43.859000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.466668693119, Press = 0.409708481862332 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 : 77000 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 77000 -36338.623 -36338.623 -36687.247 -36687.247 337.17662 337.17662 160477.54 160477.54 690.24674 690.24674 78000 -36347.403 -36347.403 -36688.37 -36688.37 329.77065 329.77065 160872.84 160872.84 -1666.5598 -1666.5598 Loop time of 117.612 on 1 procs for 1000 steps with 8000 atoms Performance: 0.735 ns/day, 32.670 hours/ns, 8.503 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 | 115.93 | 115.93 | 115.93 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20343 | 0.20343 | 0.20343 | 0.0 | 0.17 Output | 0.00022356 | 0.00022356 | 0.00022356 | 0.0 | 0.00 Modify | 1.316 | 1.316 | 1.316 | 0.0 | 1.12 Other | | 0.1612 | | | 0.14 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: 351088.0 ave 351088 max 351088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351088 Ave neighs/atom = 43.886000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.483156057679, Press = 0.165534942215487 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 : 78000 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 78000 -36347.403 -36347.403 -36688.37 -36688.37 329.77065 329.77065 160872.84 160872.84 -1666.5598 -1666.5598 79000 -36342.024 -36342.024 -36688.009 -36688.009 334.62394 334.62394 160548.63 160548.63 283.94554 283.94554 Loop time of 127.145 on 1 procs for 1000 steps with 8000 atoms Performance: 0.680 ns/day, 35.318 hours/ns, 7.865 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.28 | 125.28 | 125.28 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21477 | 0.21477 | 0.21477 | 0.0 | 0.17 Output | 0.00023088 | 0.00023088 | 0.00023088 | 0.0 | 0.00 Modify | 1.4779 | 1.4779 | 1.4779 | 0.0 | 1.16 Other | | 0.1716 | | | 0.13 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: 349894.0 ave 349894 max 349894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349894 Ave neighs/atom = 43.736750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.487858985887, Press = 0.913397049788266 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 : 79000 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 79000 -36342.024 -36342.024 -36688.009 -36688.009 334.62394 334.62394 160548.63 160548.63 283.94554 283.94554 80000 -36352.765 -36352.765 -36693.915 -36693.915 329.94802 329.94802 160538.38 160538.38 281.57993 281.57993 Loop time of 139.532 on 1 procs for 1000 steps with 8000 atoms Performance: 0.619 ns/day, 38.759 hours/ns, 7.167 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.45 | 137.45 | 137.45 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22909 | 0.22909 | 0.22909 | 0.0 | 0.16 Output | 0.00022361 | 0.00022361 | 0.00022361 | 0.0 | 0.00 Modify | 1.6689 | 1.6689 | 1.6689 | 0.0 | 1.20 Other | | 0.183 | | | 0.13 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: 350972.0 ave 350972 max 350972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350972 Ave neighs/atom = 43.871500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.480378268834, Press = 0.356655966721295 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 : 80000 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 80000 -36352.765 -36352.765 -36693.915 -36693.915 329.94802 329.94802 160538.38 160538.38 281.57993 281.57993 81000 -36344.072 -36344.072 -36688.467 -36688.467 333.0864 333.0864 160658.05 160658.05 -329.87677 -329.87677 Loop time of 139.505 on 1 procs for 1000 steps with 8000 atoms Performance: 0.619 ns/day, 38.751 hours/ns, 7.168 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.42 | 137.42 | 137.42 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22986 | 0.22986 | 0.22986 | 0.0 | 0.16 Output | 0.00022577 | 0.00022577 | 0.00022577 | 0.0 | 0.00 Modify | 1.671 | 1.671 | 1.671 | 0.0 | 1.20 Other | | 0.1831 | | | 0.13 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: 351202.0 ave 351202 max 351202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351202 Ave neighs/atom = 43.900250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.456036075402, Press = 0.600932202793173 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 : 81000 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 81000 -36344.072 -36344.072 -36688.467 -36688.467 333.0864 333.0864 160658.05 160658.05 -329.87677 -329.87677 82000 -36353.793 -36353.793 -36694.904 -36694.904 329.90965 329.90965 160475.68 160475.68 669.73127 669.73127 Loop time of 139.379 on 1 procs for 1000 steps with 8000 atoms Performance: 0.620 ns/day, 38.716 hours/ns, 7.175 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.28 | 137.28 | 137.28 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22855 | 0.22855 | 0.22855 | 0.0 | 0.16 Output | 0.00022743 | 0.00022743 | 0.00022743 | 0.0 | 0.00 Modify | 1.6835 | 1.6835 | 1.6835 | 0.0 | 1.21 Other | | 0.1822 | | | 0.13 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: 350638.0 ave 350638 max 350638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350638 Ave neighs/atom = 43.829750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.443881077124, Press = 0.677786010955845 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 : 82000 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 82000 -36353.793 -36353.793 -36694.904 -36694.904 329.90965 329.90965 160475.68 160475.68 669.73127 669.73127 83000 -36342.945 -36342.945 -36688.081 -36688.081 333.80244 333.80244 160640.07 160640.07 -225.69127 -225.69127 Loop time of 139.571 on 1 procs for 1000 steps with 8000 atoms Performance: 0.619 ns/day, 38.770 hours/ns, 7.165 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.49 | 137.49 | 137.49 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22882 | 0.22882 | 0.22882 | 0.0 | 0.16 Output | 0.00032816 | 0.00032816 | 0.00032816 | 0.0 | 0.00 Modify | 1.6666 | 1.6666 | 1.6666 | 0.0 | 1.19 Other | | 0.1823 | | | 0.13 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: 351574.0 ave 351574 max 351574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351574 Ave neighs/atom = 43.946750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.42799966402, Press = 0.120670124592426 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 : 83000 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 83000 -36342.945 -36342.945 -36688.081 -36688.081 333.80244 333.80244 160640.07 160640.07 -225.69127 -225.69127 84000 -36349.486 -36349.486 -36691.644 -36691.644 330.92248 330.92248 160726.5 160726.5 -799.60741 -799.60741 Loop time of 118.732 on 1 procs for 1000 steps with 8000 atoms Performance: 0.728 ns/day, 32.981 hours/ns, 8.422 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.03 | 117.03 | 117.03 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20792 | 0.20792 | 0.20792 | 0.0 | 0.18 Output | 0.00022424 | 0.00022424 | 0.00022424 | 0.0 | 0.00 Modify | 1.3282 | 1.3282 | 1.3282 | 0.0 | 1.12 Other | | 0.1613 | | | 0.14 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: 350846.0 ave 350846 max 350846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350846 Ave neighs/atom = 43.855750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.426279456456, Press = 0.945847479463099 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 : 84000 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 84000 -36349.486 -36349.486 -36691.644 -36691.644 330.92248 330.92248 160726.5 160726.5 -799.60741 -799.60741 85000 -36342.204 -36342.204 -36691.075 -36691.075 337.41484 337.41484 160485.4 160485.4 713.79898 713.79898 Loop time of 118.333 on 1 procs for 1000 steps with 8000 atoms Performance: 0.730 ns/day, 32.870 hours/ns, 8.451 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.64 | 116.64 | 116.64 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20712 | 0.20712 | 0.20712 | 0.0 | 0.18 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 1.3208 | 1.3208 | 1.3208 | 0.0 | 1.12 Other | | 0.1609 | | | 0.14 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: 350580.0 ave 350580 max 350580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350580 Ave neighs/atom = 43.822500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.420657416983, Press = 0.515914344980962 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 : 85000 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 85000 -36342.204 -36342.204 -36691.075 -36691.075 337.41484 337.41484 160485.4 160485.4 713.79898 713.79898 86000 -36345.352 -36345.352 -36690.309 -36690.309 333.6294 333.6294 160664.22 160664.22 -419.37299 -419.37299 Loop time of 117.635 on 1 procs for 1000 steps with 8000 atoms Performance: 0.734 ns/day, 32.676 hours/ns, 8.501 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 | 115.95 | 115.95 | 115.95 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20261 | 0.20261 | 0.20261 | 0.0 | 0.17 Output | 0.0002251 | 0.0002251 | 0.0002251 | 0.0 | 0.00 Modify | 1.319 | 1.319 | 1.319 | 0.0 | 1.12 Other | | 0.1625 | | | 0.14 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 = 333.414193155393, Press = 0.361436205788122 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 : 86000 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 86000 -36345.352 -36345.352 -36690.309 -36690.309 333.6294 333.6294 160664.22 160664.22 -419.37299 -419.37299 87000 -36338.412 -36338.412 -36689.8 -36689.8 339.84989 339.84989 160628.9 160628.9 -150.72375 -150.72375 Loop time of 138.542 on 1 procs for 1000 steps with 8000 atoms Performance: 0.624 ns/day, 38.484 hours/ns, 7.218 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 | 136.47 | 136.47 | 136.47 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22852 | 0.22852 | 0.22852 | 0.0 | 0.16 Output | 0.00034773 | 0.00034773 | 0.00034773 | 0.0 | 0.00 Modify | 1.6639 | 1.6639 | 1.6639 | 0.0 | 1.20 Other | | 0.1832 | | | 0.13 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: 350486.0 ave 350486 max 350486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350486 Ave neighs/atom = 43.810750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.433541445441, Press = 0.728199543318966 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 : 87000 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 87000 -36338.412 -36338.412 -36689.8 -36689.8 339.84989 339.84989 160628.9 160628.9 -150.72375 -150.72375 88000 -36348.72 -36348.72 -36691.309 -36691.309 331.33885 331.33885 160447.77 160447.77 859.39357 859.39357 Loop time of 119.051 on 1 procs for 1000 steps with 8000 atoms Performance: 0.726 ns/day, 33.070 hours/ns, 8.400 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 | 117.34 | 117.34 | 117.34 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20939 | 0.20939 | 0.20939 | 0.0 | 0.18 Output | 0.00022377 | 0.00022377 | 0.00022377 | 0.0 | 0.00 Modify | 1.3396 | 1.3396 | 1.3396 | 0.0 | 1.13 Other | | 0.1635 | | | 0.14 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: 350936.0 ave 350936 max 350936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350936 Ave neighs/atom = 43.867000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.435000987743, Press = 0.36711265884155 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 : 88000 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 88000 -36348.72 -36348.72 -36691.309 -36691.309 331.33885 331.33885 160447.77 160447.77 859.39357 859.39357 89000 -36345.938 -36345.938 -36687.419 -36687.419 330.26863 330.26863 160817.21 160817.21 -1280.1766 -1280.1766 Loop time of 117.282 on 1 procs for 1000 steps with 8000 atoms Performance: 0.737 ns/day, 32.578 hours/ns, 8.526 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 | 115.6 | 115.6 | 115.6 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20439 | 0.20439 | 0.20439 | 0.0 | 0.17 Output | 0.00022311 | 0.00022311 | 0.00022311 | 0.0 | 0.00 Modify | 1.3135 | 1.3135 | 1.3135 | 0.0 | 1.12 Other | | 0.1623 | | | 0.14 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: 351338.0 ave 351338 max 351338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351338 Ave neighs/atom = 43.917250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.440384072797, Press = 0.284231476749994 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 : 89000 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 89000 -36345.938 -36345.938 -36687.419 -36687.419 330.26863 330.26863 160817.21 160817.21 -1280.1766 -1280.1766 90000 -36345.365 -36345.365 -36689.799 -36689.799 333.1233 333.1233 160578.96 160578.96 149.62069 149.62069 Loop time of 117.112 on 1 procs for 1000 steps with 8000 atoms Performance: 0.738 ns/day, 32.531 hours/ns, 8.539 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 | 115.43 | 115.43 | 115.43 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20319 | 0.20319 | 0.20319 | 0.0 | 0.17 Output | 0.00028411 | 0.00028411 | 0.00028411 | 0.0 | 0.00 Modify | 1.3135 | 1.3135 | 1.3135 | 0.0 | 1.12 Other | | 0.1641 | | | 0.14 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: 349840.0 ave 349840 max 349840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349840 Ave neighs/atom = 43.730000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.425381515971, Press = 0.68557788637332 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 : 90000 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 90000 -36345.365 -36345.365 -36689.799 -36689.799 333.1233 333.1233 160578.96 160578.96 149.62069 149.62069 91000 -36346.723 -36346.723 -36691.431 -36691.431 333.38861 333.38861 160577.89 160577.89 126.32796 126.32796 Loop time of 117.219 on 1 procs for 1000 steps with 8000 atoms Performance: 0.737 ns/day, 32.561 hours/ns, 8.531 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 | 115.54 | 115.54 | 115.54 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20253 | 0.20253 | 0.20253 | 0.0 | 0.17 Output | 0.00022486 | 0.00022486 | 0.00022486 | 0.0 | 0.00 Modify | 1.3123 | 1.3123 | 1.3123 | 0.0 | 1.12 Other | | 0.1621 | | | 0.14 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: 351012.0 ave 351012 max 351012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351012 Ave neighs/atom = 43.876500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.413683294387, Press = 0.40428148962214 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 : 91000 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 91000 -36346.723 -36346.723 -36691.431 -36691.431 333.38861 333.38861 160577.89 160577.89 126.32796 126.32796 92000 -36339.469 -36339.469 -36689.258 -36689.258 338.3022 338.3022 160643.79 160643.79 -273.81004 -273.81004 Loop time of 117.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.736 ns/day, 32.614 hours/ns, 8.517 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 | 115.73 | 115.73 | 115.73 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20577 | 0.20577 | 0.20577 | 0.0 | 0.18 Output | 0.00027764 | 0.00027764 | 0.00027764 | 0.0 | 0.00 Modify | 1.3145 | 1.3145 | 1.3145 | 0.0 | 1.12 Other | | 0.1618 | | | 0.14 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: 350960.0 ave 350960 max 350960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350960 Ave neighs/atom = 43.870000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.397614464276, Press = 0.516959858895705 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 : 92000 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 92000 -36339.469 -36339.469 -36689.258 -36689.258 338.3022 338.3022 160643.79 160643.79 -273.81004 -273.81004 93000 -36348.107 -36348.107 -36694.316 -36694.316 334.83976 334.83976 160500.69 160500.69 540.13849 540.13849 Loop time of 117.638 on 1 procs for 1000 steps with 8000 atoms Performance: 0.734 ns/day, 32.677 hours/ns, 8.501 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 | 115.95 | 115.95 | 115.95 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20808 | 0.20808 | 0.20808 | 0.0 | 0.18 Output | 0.00022472 | 0.00022472 | 0.00022472 | 0.0 | 0.00 Modify | 1.3147 | 1.3147 | 1.3147 | 0.0 | 1.12 Other | | 0.1614 | | | 0.14 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: 350594.0 ave 350594 max 350594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350594 Ave neighs/atom = 43.824250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.395051812692, Press = 0.543790615222368 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 : 93000 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 93000 -36348.107 -36348.107 -36694.316 -36694.316 334.83976 334.83976 160500.69 160500.69 540.13849 540.13849 94000 -36342.118 -36342.118 -36686.777 -36686.777 333.3416 333.3416 160655.62 160655.62 -252.07353 -252.07353 Loop time of 118.242 on 1 procs for 1000 steps with 8000 atoms Performance: 0.731 ns/day, 32.845 hours/ns, 8.457 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.56 | 116.56 | 116.56 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20603 | 0.20603 | 0.20603 | 0.0 | 0.17 Output | 0.00033743 | 0.00033743 | 0.00033743 | 0.0 | 0.00 Modify | 1.3191 | 1.3191 | 1.3191 | 0.0 | 1.12 Other | | 0.1618 | | | 0.14 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: 351376.0 ave 351376 max 351376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351376 Ave neighs/atom = 43.922000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.394542593405, Press = 0.151006098332497 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 : 94000 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 94000 -36342.118 -36342.118 -36686.777 -36686.777 333.3416 333.3416 160655.62 160655.62 -252.07353 -252.07353 95000 -36345.833 -36345.833 -36690.82 -36690.82 333.65884 333.65884 160682.66 160682.66 -408.50912 -408.50912 Loop time of 132.929 on 1 procs for 1000 steps with 8000 atoms Performance: 0.650 ns/day, 36.925 hours/ns, 7.523 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.97 | 130.97 | 130.97 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22215 | 0.22215 | 0.22215 | 0.0 | 0.17 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 1.5588 | 1.5588 | 1.5588 | 0.0 | 1.17 Other | | 0.1785 | | | 0.13 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: 350820.0 ave 350820 max 350820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350820 Ave neighs/atom = 43.852500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.394548695309, Press = 0.700395467000474 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 : 95000 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 95000 -36345.833 -36345.833 -36690.82 -36690.82 333.65884 333.65884 160682.66 160682.66 -408.50912 -408.50912 96000 -36345.668 -36345.668 -36686.786 -36686.786 329.91718 329.91718 160486.67 160486.67 726.84929 726.84929 Loop time of 122.216 on 1 procs for 1000 steps with 8000 atoms Performance: 0.707 ns/day, 33.949 hours/ns, 8.182 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.45 | 120.45 | 120.45 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21092 | 0.21092 | 0.21092 | 0.0 | 0.17 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 1.385 | 1.385 | 1.385 | 0.0 | 1.13 Other | | 0.1653 | | | 0.14 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: 350620.0 ave 350620 max 350620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350620 Ave neighs/atom = 43.827500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.409586905478, Press = 0.432273220764928 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 : 96000 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 96000 -36345.668 -36345.668 -36686.786 -36686.786 329.91718 329.91718 160486.67 160486.67 726.84929 726.84929 97000 -36339.818 -36339.818 -36690.939 -36690.939 339.59112 339.59112 160678.05 160678.05 -325.94309 -325.94309 Loop time of 118.389 on 1 procs for 1000 steps with 8000 atoms Performance: 0.730 ns/day, 32.886 hours/ns, 8.447 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.71 | 116.71 | 116.71 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20453 | 0.20453 | 0.20453 | 0.0 | 0.17 Output | 0.000225 | 0.000225 | 0.000225 | 0.0 | 0.00 Modify | 1.3172 | 1.3172 | 1.3172 | 0.0 | 1.11 Other | | 0.1611 | | | 0.14 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: 351300.0 ave 351300 max 351300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351300 Ave neighs/atom = 43.912500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.413875037053, Press = 0.343877995116474 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 : 97000 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 97000 -36339.818 -36339.818 -36690.939 -36690.939 339.59112 339.59112 160678.05 160678.05 -325.94309 -325.94309 98000 -36348.286 -36348.286 -36693.533 -36693.533 333.91023 333.91023 160605.59 160605.59 -60.393312 -60.393312 Loop time of 129.312 on 1 procs for 1000 steps with 8000 atoms Performance: 0.668 ns/day, 35.920 hours/ns, 7.733 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 | 127.42 | 127.42 | 127.42 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21713 | 0.21713 | 0.21713 | 0.0 | 0.17 Output | 0.00022758 | 0.00022758 | 0.00022758 | 0.0 | 0.00 Modify | 1.506 | 1.506 | 1.506 | 0.0 | 1.16 Other | | 0.1721 | | | 0.13 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: 351122.0 ave 351122 max 351122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351122 Ave neighs/atom = 43.890250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.425529388631, Press = 0.512374464383651 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 : 98000 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 98000 -36348.286 -36348.286 -36693.533 -36693.533 333.91023 333.91023 160605.59 160605.59 -60.393312 -60.393312 99000 -36338.85 -36338.85 -36686.889 -36686.889 336.61038 336.61038 160601.37 160601.37 35.229085 35.229085 Loop time of 117.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.735 ns/day, 32.667 hours/ns, 8.503 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 | 115.92 | 115.92 | 115.92 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20634 | 0.20634 | 0.20634 | 0.0 | 0.18 Output | 0.00022621 | 0.00022621 | 0.00022621 | 0.0 | 0.00 Modify | 1.3104 | 1.3104 | 1.3104 | 0.0 | 1.11 Other | | 0.1593 | | | 0.14 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: 351022.0 ave 351022 max 351022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351022 Ave neighs/atom = 43.877750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.43299914241, Press = 0.470620557168765 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 : 99000 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 99000 -36338.85 -36338.85 -36686.889 -36686.889 336.61038 336.61038 160601.37 160601.37 35.229085 35.229085 100000 -36346.062 -36346.062 -36687.178 -36687.178 329.91478 329.91478 160595.02 160595.02 30.081337 30.081337 Loop time of 117.675 on 1 procs for 1000 steps with 8000 atoms Performance: 0.734 ns/day, 32.688 hours/ns, 8.498 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 | 116 | 116 | 116 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20593 | 0.20593 | 0.20593 | 0.0 | 0.17 Output | 0.00022484 | 0.00022484 | 0.00022484 | 0.0 | 0.00 Modify | 1.3121 | 1.3121 | 1.3121 | 0.0 | 1.12 Other | | 0.1589 | | | 0.14 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: 350876.0 ave 350876 max 350876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350876 Ave neighs/atom = 43.859500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.431957977341, Press = 0.355015399050779 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 : 100000 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 100000 -36346.062 -36346.062 -36687.178 -36687.178 329.91478 329.91478 160595.02 160595.02 30.081337 30.081337 101000 -36347.021 -36347.021 -36690.66 -36690.66 332.35489 332.35489 160636.5 160636.5 -232.58673 -232.58673 Loop time of 117.572 on 1 procs for 1000 steps with 8000 atoms Performance: 0.735 ns/day, 32.659 hours/ns, 8.505 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 | 115.89 | 115.89 | 115.89 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20794 | 0.20794 | 0.20794 | 0.0 | 0.18 Output | 0.00022915 | 0.00022915 | 0.00022915 | 0.0 | 0.00 Modify | 1.3103 | 1.3103 | 1.3103 | 0.0 | 1.11 Other | | 0.1592 | | | 0.14 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: 350946.0 ave 350946 max 350946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350946 Ave neighs/atom = 43.868250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.42183435713, Press = 0.439446033768979 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 : 101000 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 101000 -36347.021 -36347.021 -36690.66 -36690.66 332.35489 332.35489 160636.5 160636.5 -232.58673 -232.58673 102000 -36343.541 -36343.541 -36687.321 -36687.321 332.49181 332.49181 160527.8 160527.8 396.72833 396.72833 Loop time of 128.844 on 1 procs for 1000 steps with 8000 atoms Performance: 0.671 ns/day, 35.790 hours/ns, 7.761 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 | 126.96 | 126.96 | 126.96 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21697 | 0.21697 | 0.21697 | 0.0 | 0.17 Output | 0.00027133 | 0.00027133 | 0.00027133 | 0.0 | 0.00 Modify | 1.5006 | 1.5006 | 1.5006 | 0.0 | 1.16 Other | | 0.171 | | | 0.13 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: 350740.0 ave 350740 max 350740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350740 Ave neighs/atom = 43.842500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.402889403142, Press = 0.435939891005068 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 : 102000 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 102000 -36343.541 -36343.541 -36687.321 -36687.321 332.49181 332.49181 160527.8 160527.8 396.72833 396.72833 103000 -36348.482 -36348.482 -36686.176 -36686.176 326.60487 326.60487 160659.09 160659.09 -457.23567 -457.23567 Loop time of 138.806 on 1 procs for 1000 steps with 8000 atoms Performance: 0.622 ns/day, 38.557 hours/ns, 7.204 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 | 136.74 | 136.74 | 136.74 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22555 | 0.22555 | 0.22555 | 0.0 | 0.16 Output | 0.00022415 | 0.00022415 | 0.00022415 | 0.0 | 0.00 Modify | 1.6597 | 1.6597 | 1.6597 | 0.0 | 1.20 Other | | 0.1821 | | | 0.13 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: 350952.0 ave 350952 max 350952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350952 Ave neighs/atom = 43.869000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.398457609905, Press = 0.264908596686916 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 : 103000 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 103000 -36348.482 -36348.482 -36686.176 -36686.176 326.60487 326.60487 160659.09 160659.09 -457.23567 -457.23567 104000 -36339.174 -36339.174 -36687.001 -36687.001 336.40625 336.40625 160619.9 160619.9 -83.582427 -83.582427 Loop time of 138.685 on 1 procs for 1000 steps with 8000 atoms Performance: 0.623 ns/day, 38.523 hours/ns, 7.211 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 | 136.61 | 136.61 | 136.61 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22592 | 0.22592 | 0.22592 | 0.0 | 0.16 Output | 0.00022536 | 0.00022536 | 0.00022536 | 0.0 | 0.00 Modify | 1.6622 | 1.6622 | 1.6622 | 0.0 | 1.20 Other | | 0.182 | | | 0.13 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: 350330.0 ave 350330 max 350330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350330 Ave neighs/atom = 43.791250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.39945422258, Press = 0.630619413862169 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 : 104000 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 104000 -36339.174 -36339.174 -36687.001 -36687.001 336.40625 336.40625 160619.9 160619.9 -83.582427 -83.582427 105000 -36347.651 -36347.651 -36690.664 -36690.664 331.74932 331.74932 160475.43 160475.43 714.63644 714.63644 Loop time of 139.304 on 1 procs for 1000 steps with 8000 atoms Performance: 0.620 ns/day, 38.696 hours/ns, 7.179 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.22 | 137.22 | 137.22 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22736 | 0.22736 | 0.22736 | 0.0 | 0.16 Output | 0.0002253 | 0.0002253 | 0.0002253 | 0.0 | 0.00 Modify | 1.6758 | 1.6758 | 1.6758 | 0.0 | 1.20 Other | | 0.1845 | | | 0.13 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: 350610.0 ave 350610 max 350610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350610 Ave neighs/atom = 43.826250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.40036720318, Press = 0.330311020950613 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 : 105000 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 105000 -36347.651 -36347.651 -36690.664 -36690.664 331.74932 331.74932 160475.43 160475.43 714.63644 714.63644 106000 -36340.118 -36340.118 -36686.752 -36686.752 335.25208 335.25208 160701.85 160701.85 -532.61601 -532.61601 Loop time of 139.489 on 1 procs for 1000 steps with 8000 atoms Performance: 0.619 ns/day, 38.747 hours/ns, 7.169 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.4 | 137.4 | 137.4 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22811 | 0.22811 | 0.22811 | 0.0 | 0.16 Output | 0.00022727 | 0.00022727 | 0.00022727 | 0.0 | 0.00 Modify | 1.679 | 1.679 | 1.679 | 0.0 | 1.20 Other | | 0.1849 | | | 0.13 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: 351630.0 ave 351630 max 351630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351630 Ave neighs/atom = 43.953750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.412868223183, Press = 0.299156145493817 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 : 106000 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 106000 -36340.118 -36340.118 -36686.752 -36686.752 335.25208 335.25208 160701.85 160701.85 -532.61601 -532.61601 107000 -36346.45 -36346.45 -36690.215 -36690.215 332.4765 332.4765 160546.7 160546.7 317.40002 317.40002 Loop time of 123.835 on 1 procs for 1000 steps with 8000 atoms Performance: 0.698 ns/day, 34.398 hours/ns, 8.075 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.04 | 122.04 | 122.04 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21208 | 0.21208 | 0.21208 | 0.0 | 0.17 Output | 0.00022635 | 0.00022635 | 0.00022635 | 0.0 | 0.00 Modify | 1.4174 | 1.4174 | 1.4174 | 0.0 | 1.14 Other | | 0.1666 | | | 0.13 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: 350450.0 ave 350450 max 350450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350450 Ave neighs/atom = 43.806250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.422923997107, Press = 0.611099107749808 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 : 107000 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 107000 -36346.45 -36346.45 -36690.215 -36690.215 332.4765 332.4765 160546.7 160546.7 317.40002 317.40002 108000 -36342.744 -36342.744 -36690.213 -36690.213 336.05922 336.05922 160534 160534 432.50987 432.50987 Loop time of 117.631 on 1 procs for 1000 steps with 8000 atoms Performance: 0.735 ns/day, 32.675 hours/ns, 8.501 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 | 115.95 | 115.95 | 115.95 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20845 | 0.20845 | 0.20845 | 0.0 | 0.18 Output | 0.00027549 | 0.00027549 | 0.00027549 | 0.0 | 0.00 Modify | 1.3144 | 1.3144 | 1.3144 | 0.0 | 1.12 Other | | 0.1616 | | | 0.14 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: 351058.0 ave 351058 max 351058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351058 Ave neighs/atom = 43.882250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.425729799257, Press = 0.205432517005136 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 : 108000 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 108000 -36342.744 -36342.744 -36690.213 -36690.213 336.05922 336.05922 160534 160534 432.50987 432.50987 109000 -36343.719 -36343.719 -36688.264 -36688.264 333.23061 333.23061 160762.33 160762.33 -978.50165 -978.50165 Loop time of 117.637 on 1 procs for 1000 steps with 8000 atoms Performance: 0.734 ns/day, 32.677 hours/ns, 8.501 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 | 115.95 | 115.95 | 115.95 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20886 | 0.20886 | 0.20886 | 0.0 | 0.18 Output | 0.00022653 | 0.00022653 | 0.00022653 | 0.0 | 0.00 Modify | 1.3129 | 1.3129 | 1.3129 | 0.0 | 1.12 Other | | 0.1605 | | | 0.14 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: 351174.0 ave 351174 max 351174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351174 Ave neighs/atom = 43.896750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.440225613114, Press = 0.442843135412811 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 : 109000 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 109000 -36343.719 -36343.719 -36688.264 -36688.264 333.23061 333.23061 160762.33 160762.33 -978.50165 -978.50165 110000 -36342.869 -36342.869 -36689.709 -36689.709 335.45095 335.45095 160495.1 160495.1 583.28145 583.28145 Loop time of 117.589 on 1 procs for 1000 steps with 8000 atoms Performance: 0.735 ns/day, 32.664 hours/ns, 8.504 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 | 115.91 | 115.91 | 115.91 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20802 | 0.20802 | 0.20802 | 0.0 | 0.18 Output | 0.00027454 | 0.00027454 | 0.00027454 | 0.0 | 0.00 Modify | 1.3127 | 1.3127 | 1.3127 | 0.0 | 1.12 Other | | 0.1607 | | | 0.14 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: 350290.0 ave 350290 max 350290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350290 Ave neighs/atom = 43.786250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.442828471052, Press = 0.532293248689223 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 : 110000 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 110000 -36342.869 -36342.869 -36689.709 -36689.709 335.45095 335.45095 160495.1 160495.1 583.28145 583.28145 111000 -36344.723 -36344.723 -36689.586 -36689.586 333.53878 333.53878 160591.28 160591.28 48.921196 48.921196 Loop time of 117.687 on 1 procs for 1000 steps with 8000 atoms Performance: 0.734 ns/day, 32.691 hours/ns, 8.497 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 | 116 | 116 | 116 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20868 | 0.20868 | 0.20868 | 0.0 | 0.18 Output | 0.00027346 | 0.00027346 | 0.00027346 | 0.0 | 0.00 Modify | 1.3135 | 1.3135 | 1.3135 | 0.0 | 1.12 Other | | 0.1612 | | | 0.14 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: 351146.0 ave 351146 max 351146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351146 Ave neighs/atom = 43.893250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.455007819571, Press = 0.265911006164165 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 : 111000 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 111000 -36344.723 -36344.723 -36689.586 -36689.586 333.53878 333.53878 160591.28 160591.28 48.921196 48.921196 112000 -36339.267 -36339.267 -36693.413 -36693.413 342.51765 342.51765 160658.59 160658.59 -322.27786 -322.27786 Loop time of 138.765 on 1 procs for 1000 steps with 8000 atoms Performance: 0.623 ns/day, 38.546 hours/ns, 7.206 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 | 136.68 | 136.68 | 136.68 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22603 | 0.22603 | 0.22603 | 0.0 | 0.16 Output | 0.00056025 | 0.00056025 | 0.00056025 | 0.0 | 0.00 Modify | 1.6732 | 1.6732 | 1.6732 | 0.0 | 1.21 Other | | 0.1839 | | | 0.13 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: 351080.0 ave 351080 max 351080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351080 Ave neighs/atom = 43.885000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.454357981299, Press = 0.443444156115031 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 : 112000 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 112000 -36339.267 -36339.267 -36693.413 -36693.413 342.51765 342.51765 160658.59 160658.59 -322.27786 -322.27786 113000 -36349.963 -36349.963 -36692.115 -36692.115 330.91681 330.91681 160538.5 160538.5 369.04398 369.04398 Loop time of 138.891 on 1 procs for 1000 steps with 8000 atoms Performance: 0.622 ns/day, 38.581 hours/ns, 7.200 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 | 136.8 | 136.8 | 136.8 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22656 | 0.22656 | 0.22656 | 0.0 | 0.16 Output | 0.00023073 | 0.00023073 | 0.00023073 | 0.0 | 0.00 Modify | 1.6812 | 1.6812 | 1.6812 | 0.0 | 1.21 Other | | 0.1836 | | | 0.13 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: 350844.0 ave 350844 max 350844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350844 Ave neighs/atom = 43.855500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.466339593723, Press = 0.386450724554783 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 : 113000 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 113000 -36349.963 -36349.963 -36692.115 -36692.115 330.91681 330.91681 160538.5 160538.5 369.04398 369.04398 114000 -36343.418 -36343.418 -36688.695 -36688.695 333.93882 333.93882 160669.02 160669.02 -370.77913 -370.77913 Loop time of 139.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.621 ns/day, 38.644 hours/ns, 7.188 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 | 137.03 | 137.03 | 137.03 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22766 | 0.22766 | 0.22766 | 0.0 | 0.16 Output | 0.00023429 | 0.00023429 | 0.00023429 | 0.0 | 0.00 Modify | 1.6817 | 1.6817 | 1.6817 | 0.0 | 1.21 Other | | 0.1843 | | | 0.13 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: 351196.0 ave 351196 max 351196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351196 Ave neighs/atom = 43.899500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.457392581614, Press = 0.263150851827076 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 : 114000 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 114000 -36343.418 -36343.418 -36688.695 -36688.695 333.93882 333.93882 160669.02 160669.02 -370.77913 -370.77913 115000 -36355.274 -36355.274 -36694.445 -36694.445 328.03313 328.03313 160600.39 160600.39 -105.49463 -105.49463 Loop time of 139.089 on 1 procs for 1000 steps with 8000 atoms Performance: 0.621 ns/day, 38.636 hours/ns, 7.190 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 | 137 | 137 | 137 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22642 | 0.22642 | 0.22642 | 0.0 | 0.16 Output | 0.00028254 | 0.00028254 | 0.00028254 | 0.0 | 0.00 Modify | 1.6775 | 1.6775 | 1.6775 | 0.0 | 1.21 Other | | 0.1838 | | | 0.13 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: 350820.0 ave 350820 max 350820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350820 Ave neighs/atom = 43.852500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.441754782164, Press = 0.624177925291205 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 : 115000 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 115000 -36355.274 -36355.274 -36694.445 -36694.445 328.03313 328.03313 160600.39 160600.39 -105.49463 -105.49463 116000 -36342.614 -36342.614 -36685.648 -36685.648 331.76968 331.76968 160483.92 160483.92 781.69717 781.69717 Loop time of 138.958 on 1 procs for 1000 steps with 8000 atoms Performance: 0.622 ns/day, 38.600 hours/ns, 7.196 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 | 136.87 | 136.87 | 136.87 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22728 | 0.22728 | 0.22728 | 0.0 | 0.16 Output | 0.00022598 | 0.00022598 | 0.00022598 | 0.0 | 0.00 Modify | 1.6805 | 1.6805 | 1.6805 | 0.0 | 1.21 Other | | 0.184 | | | 0.13 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: 351174.0 ave 351174 max 351174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351174 Ave neighs/atom = 43.896750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.434862004711, Press = 0.194030855217497 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 : 116000 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 116000 -36342.614 -36342.614 -36685.648 -36685.648 331.76968 331.76968 160483.92 160483.92 781.69717 781.69717 117000 -36343.057 -36343.057 -36684.024 -36684.024 329.77059 329.77059 160721.78 160721.78 -679.13406 -679.13406 Loop time of 139.019 on 1 procs for 1000 steps with 8000 atoms Performance: 0.621 ns/day, 38.616 hours/ns, 7.193 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 | 136.93 | 136.93 | 136.93 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22722 | 0.22722 | 0.22722 | 0.0 | 0.16 Output | 0.00028591 | 0.00028591 | 0.00028591 | 0.0 | 0.00 Modify | 1.677 | 1.677 | 1.677 | 0.0 | 1.21 Other | | 0.1842 | | | 0.13 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: 351424.0 ave 351424 max 351424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351424 Ave neighs/atom = 43.928000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.423129017261, Press = 0.363815760683086 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 : 117000 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 117000 -36343.057 -36343.057 -36684.024 -36684.024 329.77059 329.77059 160721.78 160721.78 -679.13406 -679.13406 118000 -36348.824 -36348.824 -36692.208 -36692.208 332.10846 332.10846 160550.63 160550.63 272.98841 272.98841 Loop time of 138.803 on 1 procs for 1000 steps with 8000 atoms Performance: 0.622 ns/day, 38.556 hours/ns, 7.204 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 | 136.72 | 136.72 | 136.72 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22685 | 0.22685 | 0.22685 | 0.0 | 0.16 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 1.6715 | 1.6715 | 1.6715 | 0.0 | 1.20 Other | | 0.1837 | | | 0.13 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: 350276.0 ave 350276 max 350276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350276 Ave neighs/atom = 43.784500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.41203368704, Press = 0.424952177987113 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 : 118000 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 118000 -36348.824 -36348.824 -36692.208 -36692.208 332.10846 332.10846 160550.63 160550.63 272.98841 272.98841 119000 -36339.565 -36339.565 -36687.994 -36687.994 336.98808 336.98808 160597.94 160597.94 52.765661 52.765661 Loop time of 139.025 on 1 procs for 1000 steps with 8000 atoms Performance: 0.621 ns/day, 38.618 hours/ns, 7.193 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 | 136.95 | 136.95 | 136.95 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22683 | 0.22683 | 0.22683 | 0.0 | 0.16 Output | 0.00022955 | 0.00022955 | 0.00022955 | 0.0 | 0.00 Modify | 1.6667 | 1.6667 | 1.6667 | 0.0 | 1.20 Other | | 0.1825 | | | 0.13 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: 351226.0 ave 351226 max 351226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351226 Ave neighs/atom = 43.903250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.411660943254, Press = 0.31063264700623 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 : 119000 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 119000 -36339.565 -36339.565 -36687.994 -36687.994 336.98808 336.98808 160597.94 160597.94 52.765661 52.765661 120000 -36352.398 -36352.398 -36693.612 -36693.612 330.00896 330.00896 160630.42 160630.42 -165.11118 -165.11118 Loop time of 138.918 on 1 procs for 1000 steps with 8000 atoms Performance: 0.622 ns/day, 38.588 hours/ns, 7.198 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 | 136.84 | 136.84 | 136.84 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22541 | 0.22541 | 0.22541 | 0.0 | 0.16 Output | 0.00022406 | 0.00022406 | 0.00022406 | 0.0 | 0.00 Modify | 1.6671 | 1.6671 | 1.6671 | 0.0 | 1.20 Other | | 0.1825 | | | 0.13 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: 350900.0 ave 350900 max 350900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350900 Ave neighs/atom = 43.862500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.40967004883, Press = 0.335201382017693 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 : 120000 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 120000 -36352.398 -36352.398 -36693.612 -36693.612 330.00896 330.00896 160630.42 160630.42 -165.11118 -165.11118 121000 -36342.258 -36342.258 -36689.617 -36689.617 335.95312 335.95312 160563.73 160563.73 253.35022 253.35022 Loop time of 139.058 on 1 procs for 1000 steps with 8000 atoms Performance: 0.621 ns/day, 38.627 hours/ns, 7.191 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 | 136.97 | 136.97 | 136.97 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22838 | 0.22838 | 0.22838 | 0.0 | 0.16 Output | 0.00022997 | 0.00022997 | 0.00022997 | 0.0 | 0.00 Modify | 1.6785 | 1.6785 | 1.6785 | 0.0 | 1.21 Other | | 0.1831 | | | 0.13 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: 350938.0 ave 350938 max 350938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350938 Ave neighs/atom = 43.867250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.394073532116, Press = 0.384143938622606 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 : 121000 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 121000 -36342.258 -36342.258 -36689.617 -36689.617 335.95312 335.95312 160563.73 160563.73 253.35022 253.35022 122000 -36344.477 -36344.477 -36687.73 -36687.73 331.98199 331.98199 160644.25 160644.25 -265.5513 -265.5513 Loop time of 138.873 on 1 procs for 1000 steps with 8000 atoms Performance: 0.622 ns/day, 38.576 hours/ns, 7.201 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 | 136.79 | 136.79 | 136.79 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2272 | 0.2272 | 0.2272 | 0.0 | 0.16 Output | 0.00028641 | 0.00028641 | 0.00028641 | 0.0 | 0.00 Modify | 1.6739 | 1.6739 | 1.6739 | 0.0 | 1.21 Other | | 0.1837 | | | 0.13 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: 351148.0 ave 351148 max 351148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351148 Ave neighs/atom = 43.893500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.386860941437, Press = 0.242022578176206 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 : 122000 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 122000 -36344.477 -36344.477 -36687.73 -36687.73 331.98199 331.98199 160644.25 160644.25 -265.5513 -265.5513 123000 -36347.123 -36347.123 -36690.914 -36690.914 332.5024 332.5024 160633.58 160633.58 -213.56238 -213.56238 Loop time of 138.939 on 1 procs for 1000 steps with 8000 atoms Performance: 0.622 ns/day, 38.594 hours/ns, 7.197 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 | 136.85 | 136.85 | 136.85 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22838 | 0.22838 | 0.22838 | 0.0 | 0.16 Output | 0.00023112 | 0.00023112 | 0.00023112 | 0.0 | 0.00 Modify | 1.6809 | 1.6809 | 1.6809 | 0.0 | 1.21 Other | | 0.1838 | | | 0.13 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: 350670.0 ave 350670 max 350670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350670 Ave neighs/atom = 43.833750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.393913855344, Press = 0.510598679787355 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 : 123000 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 123000 -36347.123 -36347.123 -36690.914 -36690.914 332.5024 332.5024 160633.58 160633.58 -213.56238 -213.56238 124000 -36337.299 -36337.299 -36684.113 -36684.113 335.42561 335.42561 160454.75 160454.75 919.67173 919.67173 Loop time of 138.942 on 1 procs for 1000 steps with 8000 atoms Performance: 0.622 ns/day, 38.595 hours/ns, 7.197 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 | 136.86 | 136.86 | 136.86 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22783 | 0.22783 | 0.22783 | 0.0 | 0.16 Output | 0.00022758 | 0.00022758 | 0.00022758 | 0.0 | 0.00 Modify | 1.6739 | 1.6739 | 1.6739 | 0.0 | 1.20 Other | | 0.1828 | | | 0.13 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: 350886.0 ave 350886 max 350886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350886 Ave neighs/atom = 43.860750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.397091853744, Press = 0.296500628102197 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 : 124000 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 124000 -36337.299 -36337.299 -36684.113 -36684.113 335.42561 335.42561 160454.75 160454.75 919.67173 919.67173 125000 -36347.873 -36347.873 -36690.62 -36690.62 331.49215 331.49215 160718.45 160718.45 -712.86849 -712.86849 Loop time of 139.001 on 1 procs for 1000 steps with 8000 atoms Performance: 0.622 ns/day, 38.611 hours/ns, 7.194 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 | 136.92 | 136.92 | 136.92 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2285 | 0.2285 | 0.2285 | 0.0 | 0.16 Output | 0.00022714 | 0.00022714 | 0.00022714 | 0.0 | 0.00 Modify | 1.6676 | 1.6676 | 1.6676 | 0.0 | 1.20 Other | | 0.1836 | | | 0.13 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: 351406.0 ave 351406 max 351406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351406 Ave neighs/atom = 43.925750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.404068850085, Press = 0.247871123620852 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 : 125000 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 125000 -36347.873 -36347.873 -36690.62 -36690.62 331.49215 331.49215 160718.45 160718.45 -712.86849 -712.86849 126000 -36340.176 -36340.176 -36684.896 -36684.896 333.40019 333.40019 160572.54 160572.54 203.02004 203.02004 Loop time of 138.778 on 1 procs for 1000 steps with 8000 atoms Performance: 0.623 ns/day, 38.549 hours/ns, 7.206 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 | 136.69 | 136.69 | 136.69 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22667 | 0.22667 | 0.22667 | 0.0 | 0.16 Output | 0.00029186 | 0.00029186 | 0.00029186 | 0.0 | 0.00 Modify | 1.6728 | 1.6728 | 1.6728 | 0.0 | 1.21 Other | | 0.184 | | | 0.13 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: 350574.0 ave 350574 max 350574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350574 Ave neighs/atom = 43.821750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.410498828704, Press = 0.425687550576314 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 : 126000 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 126000 -36340.176 -36340.176 -36684.896 -36684.896 333.40019 333.40019 160572.54 160572.54 203.02004 203.02004 127000 -36350.043 -36350.043 -36692.189 -36692.189 330.91084 330.91084 160567.12 160567.12 115.94618 115.94618 Loop time of 138.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.622 ns/day, 38.575 hours/ns, 7.201 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 | 136.79 | 136.79 | 136.79 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22801 | 0.22801 | 0.22801 | 0.0 | 0.16 Output | 0.0002295 | 0.0002295 | 0.0002295 | 0.0 | 0.00 Modify | 1.6707 | 1.6707 | 1.6707 | 0.0 | 1.20 Other | | 0.1832 | | | 0.13 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: 351018.0 ave 351018 max 351018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351018 Ave neighs/atom = 43.877250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.417166147548, Press = 0.301362698475026 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 : 127000 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 127000 -36350.043 -36350.043 -36692.189 -36692.189 330.91084 330.91084 160567.12 160567.12 115.94618 115.94618 128000 -36345.571 -36345.571 -36690.228 -36690.228 333.33935 333.33935 160620.8 160620.8 -202.10665 -202.10665 Loop time of 138.968 on 1 procs for 1000 steps with 8000 atoms Performance: 0.622 ns/day, 38.602 hours/ns, 7.196 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 | 136.88 | 136.88 | 136.88 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2258 | 0.2258 | 0.2258 | 0.0 | 0.16 Output | 0.00022781 | 0.00022781 | 0.00022781 | 0.0 | 0.00 Modify | 1.6751 | 1.6751 | 1.6751 | 0.0 | 1.21 Other | | 0.184 | | | 0.13 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: 351308.0 ave 351308 max 351308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351308 Ave neighs/atom = 43.913500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.415429028689, Press = 0.296361146526919 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 : 128000 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 128000 -36345.571 -36345.571 -36690.228 -36690.228 333.33935 333.33935 160620.8 160620.8 -202.10665 -202.10665 129000 -36345.912 -36345.912 -36689.918 -36689.918 332.71039 332.71039 160569.37 160569.37 210.09641 210.09641 Loop time of 135.534 on 1 procs for 1000 steps with 8000 atoms Performance: 0.637 ns/day, 37.648 hours/ns, 7.378 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 | 133.51 | 133.51 | 133.51 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22178 | 0.22178 | 0.22178 | 0.0 | 0.16 Output | 0.00022383 | 0.00022383 | 0.00022383 | 0.0 | 0.00 Modify | 1.6172 | 1.6172 | 1.6172 | 0.0 | 1.19 Other | | 0.1795 | | | 0.13 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: 351012.0 ave 351012 max 351012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351012 Ave neighs/atom = 43.876500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.415851067022, Press = 0.358154882181368 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 : 129000 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 129000 -36345.912 -36345.912 -36689.918 -36689.918 332.71039 332.71039 160569.37 160569.37 210.09641 210.09641 130000 -36335.963 -36335.963 -36684.116 -36684.116 336.72113 336.72113 160577.24 160577.24 162.94563 162.94563 Loop time of 120 on 1 procs for 1000 steps with 8000 atoms Performance: 0.720 ns/day, 33.333 hours/ns, 8.333 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 | 118.27 | 118.27 | 118.27 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.206 | 0.206 | 0.206 | 0.0 | 0.17 Output | 0.00029422 | 0.00029422 | 0.00029422 | 0.0 | 0.00 Modify | 1.3561 | 1.3561 | 1.3561 | 0.0 | 1.13 Other | | 0.1645 | | | 0.14 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: 351212.0 ave 351212 max 351212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351212 Ave neighs/atom = 43.901500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.423282367282, Press = 0.214552822310062 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 : 130000 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 130000 -36335.963 -36335.963 -36684.116 -36684.116 336.72113 336.72113 160577.24 160577.24 162.94563 162.94563 131000 -36351.065 -36351.065 -36693.365 -36693.365 331.05985 331.05985 160659.18 160659.18 -439.0854 -439.0854 Loop time of 128.664 on 1 procs for 1000 steps with 8000 atoms Performance: 0.672 ns/day, 35.740 hours/ns, 7.772 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 | 126.77 | 126.77 | 126.77 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21553 | 0.21553 | 0.21553 | 0.0 | 0.17 Output | 0.00022971 | 0.00022971 | 0.00022971 | 0.0 | 0.00 Modify | 1.5023 | 1.5023 | 1.5023 | 0.0 | 1.17 Other | | 0.1732 | | | 0.13 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: 350754.0 ave 350754 max 350754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350754 Ave neighs/atom = 43.844250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.424901602546, Press = 0.363179898108482 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 : 131000 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 131000 -36351.065 -36351.065 -36693.365 -36693.365 331.05985 331.05985 160659.18 160659.18 -439.0854 -439.0854 132000 -36344.41 -36344.41 -36691.882 -36691.882 336.06164 336.06164 160452.06 160452.06 907.19456 907.19456 Loop time of 117.599 on 1 procs for 1000 steps with 8000 atoms Performance: 0.735 ns/day, 32.666 hours/ns, 8.503 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 | 115.92 | 115.92 | 115.92 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20749 | 0.20749 | 0.20749 | 0.0 | 0.18 Output | 0.00023531 | 0.00023531 | 0.00023531 | 0.0 | 0.00 Modify | 1.3127 | 1.3127 | 1.3127 | 0.0 | 1.12 Other | | 0.161 | | | 0.14 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: 350608.0 ave 350608 max 350608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350608 Ave neighs/atom = 43.826000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.417909741402, Press = 0.410171874039009 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 : 132000 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 132000 -36344.41 -36344.41 -36691.882 -36691.882 336.06164 336.06164 160452.06 160452.06 907.19456 907.19456 133000 -36347.56 -36347.56 -36686.642 -36686.642 327.94713 327.94713 160623.8 160623.8 -201.19485 -201.19485 Loop time of 117.812 on 1 procs for 1000 steps with 8000 atoms Performance: 0.733 ns/day, 32.726 hours/ns, 8.488 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 | 116.13 | 116.13 | 116.13 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20643 | 0.20643 | 0.20643 | 0.0 | 0.18 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 1.3171 | 1.3171 | 1.3171 | 0.0 | 1.12 Other | | 0.1613 | | | 0.14 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: 351502.0 ave 351502 max 351502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351502 Ave neighs/atom = 43.937750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.415039203388, Press = 0.101674134040214 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 : 133000 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 133000 -36347.56 -36347.56 -36686.642 -36686.642 327.94713 327.94713 160623.8 160623.8 -201.19485 -201.19485 134000 -36342.636 -36342.636 -36692.393 -36692.393 338.27148 338.27148 160690.88 160690.88 -483.94722 -483.94722 Loop time of 117.749 on 1 procs for 1000 steps with 8000 atoms Performance: 0.734 ns/day, 32.708 hours/ns, 8.493 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 | 116.06 | 116.06 | 116.06 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20898 | 0.20898 | 0.20898 | 0.0 | 0.18 Output | 0.00029981 | 0.00029981 | 0.00029981 | 0.0 | 0.00 Modify | 1.3181 | 1.3181 | 1.3181 | 0.0 | 1.12 Other | | 0.1611 | | | 0.14 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: 350696.0 ave 350696 max 350696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350696 Ave neighs/atom = 43.837000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.418639186205, Press = 0.454558492579571 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 : 134000 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 134000 -36342.636 -36342.636 -36692.393 -36692.393 338.27148 338.27148 160690.88 160690.88 -483.94722 -483.94722 135000 -36341.312 -36341.312 -36690.38 -36690.38 337.60582 337.60582 160529.6 160529.6 447.74035 447.74035 Loop time of 117.739 on 1 procs for 1000 steps with 8000 atoms Performance: 0.734 ns/day, 32.705 hours/ns, 8.493 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 | 116.05 | 116.05 | 116.05 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20776 | 0.20776 | 0.20776 | 0.0 | 0.18 Output | 0.00027697 | 0.00027697 | 0.00027697 | 0.0 | 0.00 Modify | 1.3197 | 1.3197 | 1.3197 | 0.0 | 1.12 Other | | 0.1619 | | | 0.14 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: 350682.0 ave 350682 max 350682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350682 Ave neighs/atom = 43.835250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.413824539233, Press = 0.298713336700918 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 : 135000 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 135000 -36341.312 -36341.312 -36690.38 -36690.38 337.60582 337.60582 160529.6 160529.6 447.74035 447.74035 136000 -36346.964 -36346.964 -36690.383 -36690.383 332.14251 332.14251 160613.39 160613.39 -126.38075 -126.38075 Loop time of 117.756 on 1 procs for 1000 steps with 8000 atoms Performance: 0.734 ns/day, 32.710 hours/ns, 8.492 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 | 116.07 | 116.07 | 116.07 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20714 | 0.20714 | 0.20714 | 0.0 | 0.18 Output | 0.00022409 | 0.00022409 | 0.00022409 | 0.0 | 0.00 Modify | 1.3184 | 1.3184 | 1.3184 | 0.0 | 1.12 Other | | 0.1616 | | | 0.14 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: 351132.0 ave 351132 max 351132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351132 Ave neighs/atom = 43.891500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.422674385024, Press = 0.28196464746002 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 : 136000 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 136000 -36346.964 -36346.964 -36690.383 -36690.383 332.14251 332.14251 160613.39 160613.39 -126.38075 -126.38075 137000 -36334.138 -36334.138 -36683.376 -36683.376 337.77048 337.77048 160602.72 160602.72 18.126411 18.126411 Loop time of 117.713 on 1 procs for 1000 steps with 8000 atoms Performance: 0.734 ns/day, 32.698 hours/ns, 8.495 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 | 116.03 | 116.03 | 116.03 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20713 | 0.20713 | 0.20713 | 0.0 | 0.18 Output | 0.00022612 | 0.00022612 | 0.00022612 | 0.0 | 0.00 Modify | 1.3171 | 1.3171 | 1.3171 | 0.0 | 1.12 Other | | 0.1607 | | | 0.14 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: 350732.0 ave 350732 max 350732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350732 Ave neighs/atom = 43.841500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.430712165703, Press = 0.355906664860353 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 : 137000 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 137000 -36334.138 -36334.138 -36683.376 -36683.376 337.77048 337.77048 160602.72 160602.72 18.126411 18.126411 138000 -36347.381 -36347.381 -36689.55 -36689.55 330.93318 330.93318 160509.75 160509.75 517.32432 517.32432 Loop time of 117.585 on 1 procs for 1000 steps with 8000 atoms Performance: 0.735 ns/day, 32.663 hours/ns, 8.504 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 | 115.9 | 115.9 | 115.9 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20831 | 0.20831 | 0.20831 | 0.0 | 0.18 Output | 0.00022558 | 0.00022558 | 0.00022558 | 0.0 | 0.00 Modify | 1.3144 | 1.3144 | 1.3144 | 0.0 | 1.12 Other | | 0.1607 | | | 0.14 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: 350596.0 ave 350596 max 350596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350596 Ave neighs/atom = 43.824500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.433649358265, Press = 0.225862008532182 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 : 138000 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 138000 -36347.381 -36347.381 -36689.55 -36689.55 330.93318 330.93318 160509.75 160509.75 517.32432 517.32432 139000 -36353.699 -36353.699 -36697.484 -36697.484 332.49613 332.49613 160753.77 160753.77 -997.55311 -997.55311 Loop time of 117.703 on 1 procs for 1000 steps with 8000 atoms Performance: 0.734 ns/day, 32.695 hours/ns, 8.496 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 | 116.02 | 116.02 | 116.02 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20646 | 0.20646 | 0.20646 | 0.0 | 0.18 Output | 0.00022496 | 0.00022496 | 0.00022496 | 0.0 | 0.00 Modify | 1.3135 | 1.3135 | 1.3135 | 0.0 | 1.12 Other | | 0.1605 | | | 0.14 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: 351280.0 ave 351280 max 351280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351280 Ave neighs/atom = 43.910000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.4281204809, Press = 0.255772860528113 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 : 139000 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 139000 -36353.699 -36353.699 -36697.484 -36697.484 332.49613 332.49613 160753.77 160753.77 -997.55311 -997.55311 140000 -36342.791 -36342.791 -36686.565 -36686.565 332.48531 332.48531 160506.42 160506.42 623.5748 623.5748 Loop time of 120.489 on 1 procs for 1000 steps with 8000 atoms Performance: 0.717 ns/day, 33.469 hours/ns, 8.300 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 | 118.75 | 118.75 | 118.75 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20788 | 0.20788 | 0.20788 | 0.0 | 0.17 Output | 0.00038574 | 0.00038574 | 0.00038574 | 0.0 | 0.00 Modify | 1.3634 | 1.3634 | 1.3634 | 0.0 | 1.13 Other | | 0.1632 | | | 0.14 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: 350786.0 ave 350786 max 350786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350786 Ave neighs/atom = 43.848250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.421110901699, Press = 0.462068481013744 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 : 140000 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 140000 -36342.791 -36342.791 -36686.565 -36686.565 332.48531 332.48531 160506.42 160506.42 623.5748 623.5748 141000 -36352.836 -36352.836 -36691.692 -36691.692 327.72946 327.72946 160564.22 160564.22 119.50188 119.50188 Loop time of 126.731 on 1 procs for 1000 steps with 8000 atoms Performance: 0.682 ns/day, 35.203 hours/ns, 7.891 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 | 124.88 | 124.88 | 124.88 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21496 | 0.21496 | 0.21496 | 0.0 | 0.17 Output | 0.0002248 | 0.0002248 | 0.0002248 | 0.0 | 0.00 Modify | 1.466 | 1.466 | 1.466 | 0.0 | 1.16 Other | | 0.1701 | | | 0.13 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: 351150.0 ave 351150 max 351150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351150 Ave neighs/atom = 43.893750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.406955854963, Press = 0.164983273289385 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 : 141000 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 141000 -36352.836 -36352.836 -36691.692 -36691.692 327.72946 327.72946 160564.22 160564.22 119.50188 119.50188 142000 -36342.896 -36342.896 -36692.052 -36692.052 337.69049 337.69049 160664.44 160664.44 -390.27397 -390.27397 Loop time of 117.605 on 1 procs for 1000 steps with 8000 atoms Performance: 0.735 ns/day, 32.668 hours/ns, 8.503 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 | 115.93 | 115.93 | 115.93 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20645 | 0.20645 | 0.20645 | 0.0 | 0.18 Output | 0.00027467 | 0.00027467 | 0.00027467 | 0.0 | 0.00 Modify | 1.3122 | 1.3122 | 1.3122 | 0.0 | 1.12 Other | | 0.16 | | | 0.14 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: 350964.0 ave 350964 max 350964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350964 Ave neighs/atom = 43.870500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.398614854084, Press = 0.324259178655889 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 : 142000 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 142000 -36342.896 -36342.896 -36692.052 -36692.052 337.69049 337.69049 160664.44 160664.44 -390.27397 -390.27397 143000 -36338.516 -36338.516 -36683.671 -36683.671 333.82166 333.82166 160568.54 160568.54 237.78687 237.78687 Loop time of 129.268 on 1 procs for 1000 steps with 8000 atoms Performance: 0.668 ns/day, 35.908 hours/ns, 7.736 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 | 127.38 | 127.38 | 127.38 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21623 | 0.21623 | 0.21623 | 0.0 | 0.17 Output | 0.00023414 | 0.00023414 | 0.00023414 | 0.0 | 0.00 Modify | 1.5022 | 1.5022 | 1.5022 | 0.0 | 1.16 Other | | 0.1724 | | | 0.13 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: 350718.0 ave 350718 max 350718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350718 Ave neighs/atom = 43.839750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.392026288916, Press = 0.278993135931518 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 : 143000 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 143000 -36338.516 -36338.516 -36683.671 -36683.671 333.82166 333.82166 160568.54 160568.54 237.78687 237.78687 144000 -36347.414 -36347.414 -36688.539 -36688.539 329.92411 329.92411 160618.15 160618.15 -100.62054 -100.62054 Loop time of 133.77 on 1 procs for 1000 steps with 8000 atoms Performance: 0.646 ns/day, 37.158 hours/ns, 7.476 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 | 131.78 | 131.78 | 131.78 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22267 | 0.22267 | 0.22267 | 0.0 | 0.17 Output | 0.0003296 | 0.0003296 | 0.0003296 | 0.0 | 0.00 Modify | 1.588 | 1.588 | 1.588 | 0.0 | 1.19 Other | | 0.178 | | | 0.13 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: 350690.0 ave 350690 max 350690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350690 Ave neighs/atom = 43.836250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.400624005941, Press = 0.269746928958383 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 : 144000 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 144000 -36347.414 -36347.414 -36688.539 -36688.539 329.92411 329.92411 160618.15 160618.15 -100.62054 -100.62054 145000 -36337.39 -36337.39 -36689.648 -36689.648 340.69145 340.69145 160594.45 160594.45 19.06189 19.06189 Loop time of 138.792 on 1 procs for 1000 steps with 8000 atoms Performance: 0.623 ns/day, 38.553 hours/ns, 7.205 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 | 136.72 | 136.72 | 136.72 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22659 | 0.22659 | 0.22659 | 0.0 | 0.16 Output | 0.00022737 | 0.00022737 | 0.00022737 | 0.0 | 0.00 Modify | 1.6654 | 1.6654 | 1.6654 | 0.0 | 1.20 Other | | 0.1837 | | | 0.13 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: 350852.0 ave 350852 max 350852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350852 Ave neighs/atom = 43.856500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.407109908658, Press = 0.282753950542923 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 : 145000 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 145000 -36337.39 -36337.39 -36689.648 -36689.648 340.69145 340.69145 160594.45 160594.45 19.06189 19.06189 146000 -36343.953 -36343.953 -36691.349 -36691.349 335.98847 335.98847 160589.54 160589.54 25.833453 25.833453 Loop time of 138.711 on 1 procs for 1000 steps with 8000 atoms Performance: 0.623 ns/day, 38.531 hours/ns, 7.209 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 | 136.63 | 136.63 | 136.63 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22604 | 0.22604 | 0.22604 | 0.0 | 0.16 Output | 0.00027671 | 0.00027671 | 0.00027671 | 0.0 | 0.00 Modify | 1.6709 | 1.6709 | 1.6709 | 0.0 | 1.20 Other | | 0.1834 | | | 0.13 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: 350826.0 ave 350826 max 350826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350826 Ave neighs/atom = 43.853250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.408213029848, Press = 0.272018670465785 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 : 146000 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 146000 -36343.953 -36343.953 -36691.349 -36691.349 335.98847 335.98847 160589.54 160589.54 25.833453 25.833453 147000 -36345.879 -36345.879 -36691.726 -36691.726 334.49003 334.49003 160610.81 160610.81 -85.837694 -85.837694 Loop time of 139.436 on 1 procs for 1000 steps with 8000 atoms Performance: 0.620 ns/day, 38.732 hours/ns, 7.172 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.35 | 137.35 | 137.35 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2289 | 0.2289 | 0.2289 | 0.0 | 0.16 Output | 0.00028943 | 0.00028943 | 0.00028943 | 0.0 | 0.00 Modify | 1.6766 | 1.6766 | 1.6766 | 0.0 | 1.20 Other | | 0.1847 | | | 0.13 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: 350760.0 ave 350760 max 350760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350760 Ave neighs/atom = 43.845000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.406845636711, Press = 0.235580032063666 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 : 147000 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 147000 -36345.879 -36345.879 -36691.726 -36691.726 334.49003 334.49003 160610.81 160610.81 -85.837694 -85.837694 148000 -36352.703 -36352.703 -36695.009 -36695.009 331.06579 331.06579 160590.95 160590.95 -1.0599484 -1.0599484 Loop time of 139.51 on 1 procs for 1000 steps with 8000 atoms Performance: 0.619 ns/day, 38.753 hours/ns, 7.168 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.41 | 137.41 | 137.41 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22717 | 0.22717 | 0.22717 | 0.0 | 0.16 Output | 0.00022866 | 0.00022866 | 0.00022866 | 0.0 | 0.00 Modify | 1.6837 | 1.6837 | 1.6837 | 0.0 | 1.21 Other | | 0.1849 | | | 0.13 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: 350834.0 ave 350834 max 350834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350834 Ave neighs/atom = 43.854250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.402678310676, Press = 0.288567860835345 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 : 148000 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 148000 -36352.703 -36352.703 -36695.009 -36695.009 331.06579 331.06579 160590.95 160590.95 -1.0599484 -1.0599484 149000 -36343.703 -36343.703 -36690.277 -36690.277 335.19264 335.19264 160579.78 160579.78 140.09577 140.09577 Loop time of 123.745 on 1 procs for 1000 steps with 8000 atoms Performance: 0.698 ns/day, 34.374 hours/ns, 8.081 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.95 | 121.95 | 121.95 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2077 | 0.2077 | 0.2077 | 0.0 | 0.17 Output | 0.00022941 | 0.00022941 | 0.00022941 | 0.0 | 0.00 Modify | 1.4187 | 1.4187 | 1.4187 | 0.0 | 1.15 Other | | 0.1676 | | | 0.14 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: 351138.0 ave 351138 max 351138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351138 Ave neighs/atom = 43.892250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.395073811155, Press = 0.208854570514204 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 : 149000 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 149000 -36343.703 -36343.703 -36690.277 -36690.277 335.19264 335.19264 160579.78 160579.78 140.09577 140.09577 150000 -36349.98 -36349.98 -36691.191 -36691.191 330.00652 330.00652 160707.73 160707.73 -670.41187 -670.41187 Loop time of 117.94 on 1 procs for 1000 steps with 8000 atoms Performance: 0.733 ns/day, 32.761 hours/ns, 8.479 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.26 | 116.26 | 116.26 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20416 | 0.20416 | 0.20416 | 0.0 | 0.17 Output | 0.00021966 | 0.00021966 | 0.00021966 | 0.0 | 0.00 Modify | 1.3159 | 1.3159 | 1.3159 | 0.0 | 1.12 Other | | 0.1616 | | | 0.14 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: 350950.0 ave 350950 max 350950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350950 Ave neighs/atom = 43.868750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.382614888329, Press = 0.277798190709293 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 : 150000 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 150000 -36349.98 -36349.98 -36691.191 -36691.191 330.00652 330.00652 160707.73 160707.73 -670.41187 -670.41187 151000 -36350.215 -36350.215 -36693.615 -36693.615 332.12312 332.12312 160452.9 160452.9 841.49484 841.49484 Loop time of 126.317 on 1 procs for 1000 steps with 8000 atoms Performance: 0.684 ns/day, 35.088 hours/ns, 7.917 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 | 124.47 | 124.47 | 124.47 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21233 | 0.21233 | 0.21233 | 0.0 | 0.17 Output | 0.00022675 | 0.00022675 | 0.00022675 | 0.0 | 0.00 Modify | 1.4628 | 1.4628 | 1.4628 | 0.0 | 1.16 Other | | 0.1713 | | | 0.14 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: 350660.0 ave 350660 max 350660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350660 Ave neighs/atom = 43.832500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.37941091712, Press = 0.392746895575802 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 : 151000 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 151000 -36350.215 -36350.215 -36693.615 -36693.615 332.12312 332.12312 160452.9 160452.9 841.49484 841.49484 152000 -36343.018 -36343.018 -36689.456 -36689.456 335.06192 335.06192 160617.53 160617.53 -100.79061 -100.79061 Loop time of 130.841 on 1 procs for 1000 steps with 8000 atoms Performance: 0.660 ns/day, 36.345 hours/ns, 7.643 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.92 | 128.92 | 128.92 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21718 | 0.21718 | 0.21718 | 0.0 | 0.17 Output | 0.00022718 | 0.00022718 | 0.00022718 | 0.0 | 0.00 Modify | 1.5279 | 1.5279 | 1.5279 | 0.0 | 1.17 Other | | 0.1745 | | | 0.13 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: 351676.0 ave 351676 max 351676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351676 Ave neighs/atom = 43.959500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.382646616995, Press = 0.107565034943717 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 : 152000 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 152000 -36343.018 -36343.018 -36689.456 -36689.456 335.06192 335.06192 160617.53 160617.53 -100.79061 -100.79061 153000 -36347.809 -36347.809 -36696.617 -36696.617 337.35474 337.35474 160621.98 160621.98 -176.81024 -176.81024 Loop time of 139.572 on 1 procs for 1000 steps with 8000 atoms Performance: 0.619 ns/day, 38.770 hours/ns, 7.165 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.48 | 137.48 | 137.48 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22604 | 0.22604 | 0.22604 | 0.0 | 0.16 Output | 0.00064519 | 0.00064519 | 0.00064519 | 0.0 | 0.00 Modify | 1.6772 | 1.6772 | 1.6772 | 0.0 | 1.20 Other | | 0.184 | | | 0.13 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: 351068.0 ave 351068 max 351068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351068 Ave neighs/atom = 43.883500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.384673172299, Press = 0.281006389750523 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 : 153000 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 153000 -36347.809 -36347.809 -36696.617 -36696.617 337.35474 337.35474 160621.98 160621.98 -176.81024 -176.81024 154000 -36344.492 -36344.492 -36689.847 -36689.847 334.01486 334.01486 160568.89 160568.89 172.49278 172.49278 Loop time of 117.627 on 1 procs for 1000 steps with 8000 atoms Performance: 0.735 ns/day, 32.674 hours/ns, 8.501 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 | 115.95 | 115.95 | 115.95 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2046 | 0.2046 | 0.2046 | 0.0 | 0.17 Output | 0.00022488 | 0.00022488 | 0.00022488 | 0.0 | 0.00 Modify | 1.3101 | 1.3101 | 1.3101 | 0.0 | 1.11 Other | | 0.1598 | | | 0.14 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: 350876.0 ave 350876 max 350876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350876 Ave neighs/atom = 43.859500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.383205667002, Press = 0.257282537734647 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 : 154000 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 154000 -36344.492 -36344.492 -36689.847 -36689.847 334.01486 334.01486 160568.89 160568.89 172.49278 172.49278 155000 -36352.578 -36352.578 -36691.07 -36691.07 327.37618 327.37618 160566.6 160566.6 149.07077 149.07077 Loop time of 133.564 on 1 procs for 1000 steps with 8000 atoms Performance: 0.647 ns/day, 37.101 hours/ns, 7.487 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.59 | 131.59 | 131.59 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22011 | 0.22011 | 0.22011 | 0.0 | 0.16 Output | 0.00034839 | 0.00034839 | 0.00034839 | 0.0 | 0.00 Modify | 1.5791 | 1.5791 | 1.5791 | 0.0 | 1.18 Other | | 0.1769 | | | 0.13 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: 350968.0 ave 350968 max 350968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350968 Ave neighs/atom = 43.871000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.372585148205, Press = 0.216471440393051 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 : 155000 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 155000 -36352.578 -36352.578 -36691.07 -36691.07 327.37618 327.37618 160566.6 160566.6 149.07077 149.07077 156000 -36342.519 -36342.519 -36688.651 -36688.651 334.76606 334.76606 160635.32 160635.32 -249.50165 -249.50165 Loop time of 117.562 on 1 procs for 1000 steps with 8000 atoms Performance: 0.735 ns/day, 32.656 hours/ns, 8.506 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 | 115.88 | 115.88 | 115.88 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20146 | 0.20146 | 0.20146 | 0.0 | 0.17 Output | 0.00022404 | 0.00022404 | 0.00022404 | 0.0 | 0.00 Modify | 1.3159 | 1.3159 | 1.3159 | 0.0 | 1.12 Other | | 0.161 | | | 0.14 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: 350992.0 ave 350992 max 350992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350992 Ave neighs/atom = 43.874000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.368462041351, Press = 0.240169552002378 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 : 156000 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 156000 -36342.519 -36342.519 -36688.651 -36688.651 334.76606 334.76606 160635.32 160635.32 -249.50165 -249.50165 157000 -36347.051 -36347.051 -36691.81 -36691.81 333.4376 333.4376 160557.24 160557.24 251.38219 251.38219 Loop time of 117.252 on 1 procs for 1000 steps with 8000 atoms Performance: 0.737 ns/day, 32.570 hours/ns, 8.529 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 | 115.58 | 115.58 | 115.58 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20082 | 0.20082 | 0.20082 | 0.0 | 0.17 Output | 0.00027992 | 0.00027992 | 0.00027992 | 0.0 | 0.00 Modify | 1.3082 | 1.3082 | 1.3082 | 0.0 | 1.12 Other | | 0.1613 | | | 0.14 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: 350850.0 ave 350850 max 350850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350850 Ave neighs/atom = 43.856250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.356989545173, Press = 0.245694378433378 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 : 157000 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 157000 -36347.051 -36347.051 -36691.81 -36691.81 333.4376 333.4376 160557.24 160557.24 251.38219 251.38219 158000 -36350.729 -36350.729 -36693.091 -36693.091 331.12012 331.12012 160593.77 160593.77 59.102528 59.102528 Loop time of 117.197 on 1 procs for 1000 steps with 8000 atoms Performance: 0.737 ns/day, 32.555 hours/ns, 8.533 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 | 115.52 | 115.52 | 115.52 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20311 | 0.20311 | 0.20311 | 0.0 | 0.17 Output | 0.0002742 | 0.0002742 | 0.0002742 | 0.0 | 0.00 Modify | 1.3089 | 1.3089 | 1.3089 | 0.0 | 1.12 Other | | 0.1603 | | | 0.14 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: 351206.0 ave 351206 max 351206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351206 Ave neighs/atom = 43.900750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.353806954878, Press = 0.175420586911685 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 : 158000 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 158000 -36350.729 -36350.729 -36693.091 -36693.091 331.12012 331.12012 160593.77 160593.77 59.102528 59.102528 159000 -36339.451 -36339.451 -36684.623 -36684.623 333.8377 333.8377 160654.05 160654.05 -281.41809 -281.41809 Loop time of 117.179 on 1 procs for 1000 steps with 8000 atoms Performance: 0.737 ns/day, 32.550 hours/ns, 8.534 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 | 115.51 | 115.51 | 115.51 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20051 | 0.20051 | 0.20051 | 0.0 | 0.17 Output | 0.00022331 | 0.00022331 | 0.00022331 | 0.0 | 0.00 Modify | 1.307 | 1.307 | 1.307 | 0.0 | 1.12 Other | | 0.1607 | | | 0.14 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: 351192.0 ave 351192 max 351192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351192 Ave neighs/atom = 43.899000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.343948562687, Press = 0.279697517592938 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 : 159000 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 159000 -36339.451 -36339.451 -36684.623 -36684.623 333.8377 333.8377 160654.05 160654.05 -281.41809 -281.41809 160000 -36346.226 -36346.226 -36693.004 -36693.004 335.39043 335.39043 160487.65 160487.65 644.29565 644.29565 Loop time of 117.946 on 1 procs for 1000 steps with 8000 atoms Performance: 0.733 ns/day, 32.763 hours/ns, 8.478 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.27 | 116.27 | 116.27 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20201 | 0.20201 | 0.20201 | 0.0 | 0.17 Output | 0.00027063 | 0.00027063 | 0.00027063 | 0.0 | 0.00 Modify | 1.3133 | 1.3133 | 1.3133 | 0.0 | 1.11 Other | | 0.1613 | | | 0.14 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: 350442.0 ave 350442 max 350442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350442 Ave neighs/atom = 43.805250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.344939131712, Press = 0.241724341150025 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 : 160000 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 160000 -36346.226 -36346.226 -36693.004 -36693.004 335.39043 335.39043 160487.65 160487.65 644.29565 644.29565 161000 -36340.503 -36340.503 -36687.096 -36687.096 335.21176 335.21176 160679.86 160679.86 -464.72149 -464.72149 Loop time of 128.188 on 1 procs for 1000 steps with 8000 atoms Performance: 0.674 ns/day, 35.608 hours/ns, 7.801 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.31 | 126.31 | 126.31 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21328 | 0.21328 | 0.21328 | 0.0 | 0.17 Output | 0.00029863 | 0.00029863 | 0.00029863 | 0.0 | 0.00 Modify | 1.4899 | 1.4899 | 1.4899 | 0.0 | 1.16 Other | | 0.1716 | | | 0.13 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: 351398.0 ave 351398 max 351398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351398 Ave neighs/atom = 43.924750 Neighbor list builds = 0 Dangerous builds = 0 160598.857152473 LAMMPS calculation completed