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 = 2.7947814 2.7947814 2.7947814 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (27.947814 27.947814 27.947814) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (27.947814 27.947814 27.947814) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 21829.4863178415 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_820335782779_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8208.0687 -8208.0687 -8288.9838 -8288.9838 313.15 313.15 21829.486 21829.486 3959.1902 3959.1902 1000 -8163.5082 -8163.5082 -8243.0358 -8243.0358 307.77977 307.77977 22416.668 22416.668 -2310.1542 -2310.1542 Loop time of 14.9536 on 1 procs for 1000 steps with 2000 atoms Performance: 5.778 ns/day, 4.154 hours/ns, 66.874 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.656 | 14.656 | 14.656 | 0.0 | 98.01 Neigh | 0.043246 | 0.043246 | 0.043246 | 0.0 | 0.29 Comm | 0.050639 | 0.050639 | 0.050639 | 0.0 | 0.34 Output | 0.00029218 | 0.00029218 | 0.00029218 | 0.0 | 0.00 Modify | 0.17142 | 0.17142 | 0.17142 | 0.0 | 1.15 Other | | 0.03192 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5494.00 ave 5494 max 5494 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: 340390.0 ave 340390 max 340390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340390 Ave neighs/atom = 170.19500 Neighbor list builds = 2 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8163.5082 -8163.5082 -8243.0358 -8243.0358 307.77977 307.77977 22416.668 22416.668 -2310.1542 -2310.1542 2000 -8175.0371 -8175.0371 -8257.4331 -8257.4331 318.88086 318.88086 22332.986 22332.986 -67.029797 -67.029797 Loop time of 14.2566 on 1 procs for 1000 steps with 2000 atoms Performance: 6.060 ns/day, 3.960 hours/ns, 70.143 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 | 14.009 | 14.009 | 14.009 | 0.0 | 98.26 Neigh | 0.022446 | 0.022446 | 0.022446 | 0.0 | 0.16 Comm | 0.045791 | 0.045791 | 0.045791 | 0.0 | 0.32 Output | 0.00011738 | 0.00011738 | 0.00011738 | 0.0 | 0.00 Modify | 0.15283 | 0.15283 | 0.15283 | 0.0 | 1.07 Other | | 0.0267 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5472.00 ave 5472 max 5472 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: 345734.0 ave 345734 max 345734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345734 Ave neighs/atom = 172.86700 Neighbor list builds = 1 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8175.0371 -8175.0371 -8257.4331 -8257.4331 318.88086 318.88086 22332.986 22332.986 -67.029797 -67.029797 3000 -8185.4396 -8185.4396 -8265.2778 -8265.2778 308.9822 308.9822 22295.782 22295.782 -743.73181 -743.73181 Loop time of 13.6535 on 1 procs for 1000 steps with 2000 atoms Performance: 6.328 ns/day, 3.793 hours/ns, 73.241 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 | 13.428 | 13.428 | 13.428 | 0.0 | 98.35 Neigh | 0.020534 | 0.020534 | 0.020534 | 0.0 | 0.15 Comm | 0.042644 | 0.042644 | 0.042644 | 0.0 | 0.31 Output | 0.00023113 | 0.00023113 | 0.00023113 | 0.0 | 0.00 Modify | 0.1401 | 0.1401 | 0.1401 | 0.0 | 1.03 Other | | 0.0222 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5514.00 ave 5514 max 5514 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: 348250.0 ave 348250 max 348250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348250 Ave neighs/atom = 174.12500 Neighbor list builds = 1 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8185.4396 -8185.4396 -8265.2778 -8265.2778 308.9822 308.9822 22295.782 22295.782 -743.73181 -743.73181 4000 -8180.1725 -8180.1725 -8260.5474 -8260.5474 311.05915 311.05915 22300.235 22300.235 309.20206 309.20206 Loop time of 13.5581 on 1 procs for 1000 steps with 2000 atoms Performance: 6.373 ns/day, 3.766 hours/ns, 73.757 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 | 13.353 | 13.353 | 13.353 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042225 | 0.042225 | 0.042225 | 0.0 | 0.31 Output | 0.00012197 | 0.00012197 | 0.00012197 | 0.0 | 0.00 Modify | 0.14011 | 0.14011 | 0.14011 | 0.0 | 1.03 Other | | 0.02247 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501.00 ave 5501 max 5501 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: 349214.0 ave 349214 max 349214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349214 Ave neighs/atom = 174.60700 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8180.1725 -8180.1725 -8260.5474 -8260.5474 311.05915 311.05915 22300.235 22300.235 309.20206 309.20206 5000 -8183.5534 -8183.5534 -8264.8363 -8264.8363 314.57304 314.57304 22254.438 22254.438 2274.3704 2274.3704 Loop time of 13.5926 on 1 procs for 1000 steps with 2000 atoms Performance: 6.356 ns/day, 3.776 hours/ns, 73.569 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 | 13.387 | 13.387 | 13.387 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041891 | 0.041891 | 0.041891 | 0.0 | 0.31 Output | 9.0612e-05 | 9.0612e-05 | 9.0612e-05 | 0.0 | 0.00 Modify | 0.14068 | 0.14068 | 0.14068 | 0.0 | 1.03 Other | | 0.02254 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5509.00 ave 5509 max 5509 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: 349074.0 ave 349074 max 349074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349074 Ave neighs/atom = 174.53700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 310.437750442309, Press = -5.67751366138623 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8183.5534 -8183.5534 -8264.8363 -8264.8363 314.57304 314.57304 22254.438 22254.438 2274.3704 2274.3704 6000 -8183.9563 -8183.9563 -8265.1534 -8265.1534 314.24137 314.24137 22271.728 22271.728 856.05385 856.05385 Loop time of 13.5785 on 1 procs for 1000 steps with 2000 atoms Performance: 6.363 ns/day, 3.772 hours/ns, 73.646 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 | 13.369 | 13.369 | 13.369 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042226 | 0.042226 | 0.042226 | 0.0 | 0.31 Output | 9.9155e-05 | 9.9155e-05 | 9.9155e-05 | 0.0 | 0.00 Modify | 0.14447 | 0.14447 | 0.14447 | 0.0 | 1.06 Other | | 0.02248 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5512.00 ave 5512 max 5512 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: 349682.0 ave 349682 max 349682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349682 Ave neighs/atom = 174.84100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.00938990428, Press = -26.3487125558805 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8183.9563 -8183.9563 -8265.1534 -8265.1534 314.24137 314.24137 22271.728 22271.728 856.05385 856.05385 7000 -8182.3693 -8182.3693 -8265.1341 -8265.1341 320.30856 320.30856 22279.32 22279.32 768.51444 768.51444 Loop time of 13.5336 on 1 procs for 1000 steps with 2000 atoms Performance: 6.384 ns/day, 3.759 hours/ns, 73.890 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 | 13.327 | 13.327 | 13.327 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04188 | 0.04188 | 0.04188 | 0.0 | 0.31 Output | 7.1592e-05 | 7.1592e-05 | 7.1592e-05 | 0.0 | 0.00 Modify | 0.14305 | 0.14305 | 0.14305 | 0.0 | 1.06 Other | | 0.02191 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5504.00 ave 5504 max 5504 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: 349470.0 ave 349470 max 349470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349470 Ave neighatom = 175.63600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.035161395612, Press = 2.46967612095328 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8215.8261 -8215.8261 -8281.2807 -8281.2807 253.31583 253.31583 22271.432 22271.432 -3312.8335 -3312.8335 8000 -8213.8947 -8213.8947 -8280.1445 -8280.1445 256.3936 256.3936 22214.434 22214.434 1095.5249 1095.5249 Loop time of 13.7548 on 1 procs for 1000 steps with 2000 atoms Performance: 6.281 ns/day, 3.821 hours/ns, 72.702 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 | 13.543 | 13.543 | 13.543 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042728 | 0.042728 | 0.042728 | 0.0 | 0.31 Output | 8.9083e-05 | 8.9083e-05 | 8.9083e-05 | 0.0 | 0.00 Modify | 0.14572 | 0.14572 | 0.14572 | 0.0 | 1.06 Other | | 0.02297 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5530.00 ave 5530 max 5530 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: 350266.0 ave 350266 max 350266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350266 Ave neighs/atom = 175.13300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.108241763109, Press = 9.07089726623425 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8213.8947 -8213.8947 -8280.1445 -8280.1445 256.3936 256.3936 22214.434 22214.434 1095.5249 1095.5249 9000 -8216.3149 -8216.3149 -8280.6826 -8280.6826 249.10966 249.10966 22229.269 22229.269 -114.67654 -114.67654 Loop time of 13.6684 on 1 procs for 1000 steps with 2000 atoms Performance: 6.321 ns/day, 3.797 hours/ns, 73.161 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 | 13.461 | 13.461 | 13.461 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041926 | 0.041926 | 0.041926 | 0.0 | 0.31 Output | 5.5937e-05 | 5.5937e-05 | 5.5937e-05 | 0.0 | 0.00 Modify | 0.14291 | 0.14291 | 0.14291 | 0.0 | 1.05 Other | | 0.02268 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5525.00 ave 5525 max 5525 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 = 175.65400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.043068220574, Press = 11.0358240772714 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8216.3149 -8216.3149 -8280.6826 -8280.6826 249.10966 249.10966 22229.269 22229.269 -114.67654 -114.67654 10000 -8214.8827 -8214.8827 -8280.3957 -8280.3957 253.54205 253.54205 22225.282 22225.282 313.2845 313.2845 Loop time of 13.7337 on 1 procs for 1000 steps with 2000 atoms Performance: 6.291 ns/day, 3.815 hours/ns, 72.814 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 | 13.523 | 13.523 | 13.523 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042235 | 0.042235 | 0.042235 | 0.0 | 0.31 Output | 5.5456e-05 | 5.5456e-05 | 5.5456e-05 | 0.0 | 0.00 Modify | 0.14501 | 0.14501 | 0.14501 | 0.0 | 1.06 Other | | 0.02292 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5537.00 ave 5537 max 5537 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: 351282.0 ave 351282 max 351282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351282 Ave neighs/atom = 175.64100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.259837558241, Press = 2.41860273839614 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8214.8827 -8214.8827 -8280.3957 -8280.3957 253.54205 253.54205 22225.282 22225.282 313.2845 313.2845 11000 -8217.0186 -8217.0186 -8281.8306 -8281.8306 250.82908 250.82908 22188.16 22188.16 3151.1983 3151.1983 Loop time of 13.6467 on 1 procs for 1000 steps with 2000 atoms Performance: 6.331 ns/day, 3.791 hours/ns, 73.278 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 | 13.44 | 13.44 | 13.44 | 0.0 | 98.48 Neigh | 0 | 0 | 0 0 | 0.0 | 0.00 Comm | 0.042025 | 0.042025 | 0.042025 | 0.0 | 0.31 Output | 0.00010505 | 0.00010505 | 0.00010505 | 0.0 | 0.00 Modify | 0.14368 | 0.14368 | 0.14368 | 0.0 | 1.06 Other | | 0.02111 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5505.00 ave 5505 max 5505 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: 350672.0 ave 350672 max 350672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350672 Ave neighs/atom = 175.33600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.574508284696, Press = -9.78975496426979 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8207.1387 -8207.1387 -8278.6539 -8278.6539 276.771 276.771 22209.653 22209.653 922.74082 922.74082 12000 -8204.253 -8204.253 -8276.1041 -8276.1041 278.07105 278.07105 22248.429 22248.429 -696.09184 -696.09184 Loop time of 13.6456 on 1 procs for 1000 steps with 2000 atoms Performance: 6.332 ns/day, 3.790 hours/ns, 73.284 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 | 13.436 | 13.436 | 13.436 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042253 | 0.042253 | 0.042253 | 0.0 | 0.31 Output | 6.975e-05 | 6.975e-05 | 6.975e-05 | 0.0 | 0.00 Modify | 0.14529 | 0.14529 | 0.14529 | 0.0 | 1.06 Other | | 0.02147 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5524.00 ave 5524 max 5524 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: 351346.0 ave 351346 max 351346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351346 Ave neighs/atom = 175.67300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.43298612375, Press = -4.984383028546 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8204.253 -8204.253 -8276.1041 -8276.1041 278.07105 278.07105 22248.429 22248.429 -696.09184 -696.09184 13000 -8207.5725 -8207.5725 -8277.0314 -8277.0314 268.81301 268.81301 22254.15 22254.15 -2010.5224 -2010.5224 Loop time of 13.9404 on 1 procs for 1000 steps with 2000 atoms Performance: 6.198 ns/day, 3.872 hours/ns, 71.734 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 | 13.723 | 13.723 | 13.723 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043287 | 0.043287 | 0.043287 | 0.0 | 0.31 Output | 6.6146e-05 | 6.6146e-05 | 6.6146e-05 | 0.0 | 0.00 Modify | 0.15146 | 0.15146 | 0.15146 | 0.0 | 1.09 Other | | 0.02218 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5538.00 ave 5538 max 5538 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: 350728.0 ave 350728 max 350728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350728 Ave neighs/atom = 175.36400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.272540179076, Press = -8.27932525035285 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8207.5725 -8207.5725 -8277.0314 -8277.0314 268.81301 268.81301 22254.15 22254.15 -2010.5224 -2010.5224 14000 -8206.4305 -8206.4305 -8276.4698 -8276.4698 271.05929 271.05929 22228.408 22228.408 296.09891 296.09891 Loop time of 13.5827 on 1 procs for 1000 steps with 2000 atoms Performance: 6.361 ns/day, 3.773 hours/ns, 73.623 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 | 13.377 | 13.377 | 13.377 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041729 | 0.041729 | 0.041729 | 0.0 | 0.31 Output | 6.6601e-05 | 6.6601e-05 | 6.6601e-05 | 0.0 | 0.00 Modify | 0.1432 | 0.1432 | 0.1432 | 0.0 | 1.05 Other | | 0.02115 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536.00 ave 5536 max 5536 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: 350384.0 ave 350384 max 350384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350384 Ave neighs/atom = 175.19200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.972327316076, Press = -13.8893834638474 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8206.4305 -8248 -8279.8482 -8279.8482 263.25771 263.25771 22240.616 22240.616 -563.64494 -563.64494 15000 -8215.7939 -8215.7939 -8280.8171 -8280.8171 251.64646 251.64646 22246.228 22246.228 -944.60202 -944.60202 Loop time of 13.7288 on 1 procs for 1000 steps with 2000 atoms Performance: 6.293 ns/day, 3.814 hours/ns, 72.840 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 | 13.518 | 13.518 | 13.518 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042221 | 0.042221 | 0.042221 | 0.0 | 0.31 Output | 8.4169e-05 | 8.4169e-05 | 8.4169e-05 | 0.0 | 0.00 Modify | 0.14516 | 0.14516 | 0.14516 | 0.0 | 1.06 Other | | 0.02324 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5531.00 ave 5531 max 5531 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 = 175.37800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.481211599527, Press = 3.28969547045786 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8215.7939 -8215.7939 -8280.8171 -8280.8171 251.64646 251.64646 22246.228 22246.228 -944.60202 -944.60202 16000 -8212.5961 -8212.5961 -8278.757 -8278.757 256.04974 256.04974 22239.909 22239.909 -151.32437 -151.32437 Loop time of 13.662 on 1 procs for 1000 steps with 2000 atoms Performance: 6.324 ns/day, 3.795 hours/ns, 73.196 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 | 13.456 | 13.456 | 13.456 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041646 | 0.041646 | 0.041646 | 0.0 | 0.30 Output | 5.6528e-05 | 5.6528e-05 | 5.6528e-05 | 0.0 | 0.00 Modify | 0.1422 | 0.1422 | 0.1422 | 0.0 | 1.04 Other | | 0.02234 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5535.00 ave 5535 max 5535 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: 351102.0 ave 351102 max 351102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351102 Ave neighs/atom = 175.55100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.561984337897, Press = 0.00894737312797088 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8212.5961 -8212.5961 -8278.757 -8278.757 256.04974 256.04974 22239.909 22239.909 -151.32437 -151.32437 17000 -8215.8538 -8215.8538 -8280.3024 -8280.3024 249.42301 249.42301 22222.177 22222.177 1065.5499 1065.5499 Loop time of 13.6253 on 1 procs for 1000 steps with 2000 atoms Performance: 6.341 ns/day, 3.785 hours/ns, 73.393 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 | 13.419 | 13.419 | 13.419 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04194 | 0.04194 | 0.04194 | 0.0 | 0.31 Output | 5.5977e-05 | 5.5977e-05 | 5.5977e-05 | 0.0 | 0.00 Modify | 0.14205 | 0.14205 | 0.14205 | 0.0 | 1.04 Other | | 0.02225 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5535.00 ave 5535 max 5535 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: 351014.0 ave 351014 max 351014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351014 Ave neighs/atom = 175.50700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.597095730562, Press = 1.46331965866585 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8215.8538 -8215.8538 -8280.3024 -8280.3024 249.42301 249.42301 22222.177 22222.177 1065.5499 1065.5499 18000 -8214.511 -8214.511 -8281.4264 -8281.4264 258.96945 258.96945 22213.563 22213.563 1398.7423 1398.7423 Loop time of 13.6629 on 1 procs for 1000 steps with 2000 atoms Performance: 6.324 ns/day, 3.795 hours/ns, 73.191 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 | 13.455 | 13.455 | 13.455 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04207 | 0.04207 | 0.04207 | 0.0 | 0.31 Output | 5.5618e-05 | 5.5618e-05 | 5.5618e-05 | 0.0 | 0.00 Modify | 0.1429 | 0.1429 | 0.1429 | 0.0 | 1.05 Other | | 0.02253 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5554.00 ave 5554 max 5554 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 = 175.74200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.803095596045, Press = 0.889819232967096 Neighbor list info ... update every 1 steps, des, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8204.5871 -8204.5871 -8276.8395 -8276.8395 279.62435 279.62435 22226.549 22226.549 535.74117 535.74117 19000 -8206.7417 -8206.7417 -8279.172 -8279.172 280.31296 280.31296 22234.179 22234.179 -780.43323 -780.43323 Loop time of 13.9712 on 1 procs for 1000 steps with 2000 atoms Performance: 6.184 ns/day, 3.881 hours/ns, 71.576 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 | 13.753 | 13.753 | 13.753 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043461 | 0.043461 | 0.043461 | 0.0 | 0.31 Output | 9.2981e-05 | 9.2981e-05 | 9.2981e-05 | 0.0 | 0.00 Modify | 0.15197 | 0.15197 | 0.15197 | 0.0 | 1.09 Other | | 0.02233 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5538.00 ave 5538 max 5538 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: 350934.0 ave 350934 max 350934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350934 Ave neighs/atom = 175.46700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.652498925497, Press = 2.77373022589216 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8206.7417 -8206.7417 -8279.172 -8279.172 280.31296 280.31296 22234.179 22234.179 -780.43323 -780.43323 20000 -8208.2726 -8208.2726 -8276.3851 -8276.3851 263.60226 263.60226 22239.702 22239.702 -769.45139 -769.45139 Loop time of 14.8273 on 1 procs for 1000 steps with 2000 atoms Performance: 5.827 ns/day, 4.119 hours/ns, 67.443 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 | 14.574 | 14.574 | 14.574 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051021 | 0.051021 | 0.051021 | 0.0 | 0.34 Output | 6.7564e-05 | 6.7564e-05 | 6.7564e-05 | 0.0 | 0.00 Modify | 0.17065 | 0.17065 | 0.17065 | 0.0 | 1.15 Other | | 0.03113 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5532.00 ave 5532 max 5532 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 = 175.41700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.788750091024, Press = -7.62829236053699 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8208.2726 -8208.2726 -8276.3851 -8276.3851 263.60226 263.60226 22239.702 22239.702 -769.45139 -769.45139 21000 -8204.2625 -8204.2625 -8276.8128 -8276.8128 280.77704 280.77704 22215.172 22215.172 1446.4217 1446.4217 Loop time of 14.8322 on 1 procs for 1000 steps with 2000 atoms Performance: 5.825 ns/day, 4.120 hours/ns, 67.421 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 | 14.578 | 14.578 | 14.578 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050547 | 0.050547 | 0.050547 | 0.0 | 0.34 Output | 6.5162e-05 | 6.5162e-05 | 6.5162e-05 | 0.0 | 0.00 Modify | 0.17177 | 0.17177 | 0.17177 | 0.0 | 1.16 Other | | 0.03166 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5540.00 ave 5540 max 5540 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: 350672.0 ave 350672 max 350672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350672 Ave neighs/atom = 175.33600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.825317648061, Press = -1.90305513347878 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8204.2625 -8204.2625 -8276.8128 -8276.8128 280.77704 280.77704 22215.172 22215.172 1446.4217 1446.4217 22000 -8208.2765 -8208.2765 -8278.2186 -8278.2186 270.6831 270.6831 22209.411 22209.411 1351.0123 1351.0123 Loop time of 14.8219 on 1 procs for 1000 steps with 2000 atoms Performance: 5.829 ns/day, 4.117 hours/ns, 67.468 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 | 14.571 | 14.571 | 14.571 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050273 | 0.050273 | 0.050273 | 0.0 | 0.34 Output | 6.6921e-05 | 6.6921e-05 | 6.6921e-05 | 0.0 | 0.00 Modify | 0.17129 | 0.17129 | 0.17129 | 0.0 | 1.16 Other | | 0.02946 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536.00 ave 5536 max 5536 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: 351086.0 ave 351086 max 351086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351086 Ave neighs/atom = 175.54300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.906614444486, Press = -4.06326840319108 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8208.2765 -8208.2765 -8278.2186 -8278.2186 270.6831 270.6831 22209.411 22209.411 1351.0123 1351.0123 23000 -8205.7395 -8205.7395 -8277.0002 -8277.0002 275.78608 275.78608 22231.091 22231.091 94.946067 94.946067 Loop time of 14.8251 on 1 procs for 1000 steps with 2000 atoms Performance: 5.828 ns/day, 4.118 hours/ns, 67.453 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 | 14.573 | 14.573 | 14.573 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050553 | 0.050553 | 0.050553 | 0.0 | 0.34 Output | 9.8535e-05 | 9.8535e-05 | 9.8535e-05 | 0.0 | 0.00 Modify | 0.17102 | 0.17102 | 0.17102 | 0.0 | 1.15 Other | | 0.03055 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5534.00 ave 5534 max 5534 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: 351466.0 ave 351466 max 351466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351466 Ave neighs/atom = 175.73300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.772019799957, Press = -0.990254739686308 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8205.7395 -8205.7395 -8277.0002 -8277.0002 275.78608 275.78608 22231.091 22231.091 94.946067 94.946067 24000 -8208.1208 -8208.1208 -8275.6757 -8275.6757 261.44459 261.44459 22249.116 22249.116 -744.0013 -744.0013 Loop time of 14.8266 on 1 procs for 1000 steps with 2000 atoms Performance: 5.827 ns/day, 4.119 hours/ns, 67.446 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 | 14.581 | 14.581 | 14.581 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049121 | 0.049121 | 0.049121 | 0.0 | 0.33 Output | 6.7524e-05 | 6.7524e-05 | 6.7524e-05 | 0.0 | 0.00 Modify | 0.16843 | 0.16843 | 0.16843 | 0.0 | 1.14 Other | | 0.02836 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5550.00 ave 5550 max 5550 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 = 175.41700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.696862308625, Press = -3.65378677675836 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8208.1208 -8208.1208 -8275.6757 -8275.6757 261.44459 261.44459 22249.116 22249.116 -744.0013 -744.0013 25000 -8205.0797 -8205.0797 -8277.2685 -8277.2685 279.37797 279.37797 22245.893 22245.893 -1248.5264 -1248.5264 Loop time of 14.804 on 1 procs for 1000 steps with 2000 atoms Performance: 5.836 ns/day, 4.112 hours/ns, 67.549 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 | 14.553 | 14.553 | 14.553 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050931 | 0.050931 | 0.050931 | 0.0 | 0.34 Output | 7.8252e-05 | 7.8252e-05 | 7.8252e-05 | 0.0 | 0.00 Modify | 0.16908 | 0.16908 | 0.16908 | 0.0 | 1.14 Other | | 0.03121 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5526.00 ave 5526 max 5526 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 = 175.38000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.694862985666, Press = -3.11236791903928 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8205.0797 -8205.0797 -8277.2685 -8277.2685 279.37797 279.37797 22245.893 22245.893 -1248.5264 -1248.5264 26000 -8207.4905 -8207.4905 -8276.5858 -8276.5858 267.40612 267.40612 22235.798 22235.798 -119.88199 -119.88199 Loop time of 14.8105 on 1 procs for 1000 steps with 2000 atoms Performance: 5.834 ns/day, 4.114 hours/ns, 67.520 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 | 14.562 | 14.562 | 14.562 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050045 | 0.050045 | 0.050045 | 0.0 | 0.34 Output | 0.00051077 | 0.00051077 | 0.00051077 | 0.0 | 0.00 Modify | 0.16761 | 0.16761 | 0.16761 | 0.0 | 1.13 Other | | 0.03004 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5517.00 ave 5517 max 5517 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: 350748.0 ave 350748 max 350748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350748 Ave neighs/atom = 175.37400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.781504977835, Press = -4.78266062083131 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8207.4905 -8207.4905 -8276.5858 -8276.5858 267.40612 267.40612 22235.798 22235.798 -119.88199 -119.88199 27000 -8202.7811 -8202.7811 -8276.0865 -8276.0865 283.69968 283.69968 22207.357 22207.357 2486.2449 2486.2449 Loop time of 14.797 on 1 procs for 1000 steps with 2000 atoms Performance: 5.839 ns/day, 4.110 hours/ns, 67.581 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 | 14.546 | 14.546 | 14.546 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050266 | 0.050266 | 0.050266 | 0.0 | 0.34 Output | 8.9491e-05 | 8.9491e-05 | 8.9491e-05 | 0.0 | 0.00 Modify | 0.1716 | 0.1716 | 0.1716 | 0.0 | 1.16 Other | | 0.02901 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518.00 ave 5518 max 5518 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 = 175.47500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.847271038639, Press = -1.08587083022705 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8202.7811 -8202.7811 -8276.0865 -8276.0865 283.69968 283.69968 22207.357 22207.357 2486.2449 2486.2449 28000 -8208.6721 -8208.6721 -8278.0545 -8278.0545 268.51678 268.51678 22235.052 22235.052 -683.46203 -683.46203 Loop time of 14.7893 on 1 procs for 1000 steps with 2000 atoms Performance: 5.842 ns/day, 4.108 hours/ns, 67.616 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 | 14.552 | 14.552 | 14.552 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046588 | 0.046588 | 0.046588 | 0.0 | 0.32 Output | 6.7087e-05 | 6.7087e-05 | 6.7087e-05 | 0.0 | 0.00 Modify | 0.16516 | 0.16516 | 0.16516 | 0.0 | 1.12 Other | | 0.02514 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5534.00 ave 5534 max 5534 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: 351414.0 ave 351414 max 351414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351414 Ave neighs/atom = 175.70700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.863272843666, Press = -0.133460851255184 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8208.6721 -8208.6721 -8278.0545 -8278.0545 268.51678 268.51678 22235.052 22235.052 -683.46203 -683.46203 29000 -8207.9466 -8207.9466 -8278.2318 -8278.2318 272.01094 272.01094 22241.854 22241.854 -1254.7289 -1254.7289 Loop time of 14.8215 on 1 procs for 1000 steps with 2000 atoms Performance: 5.829 ns/day, 4.117 hours/ns, 67.470 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 | 14.57 | 14.57 | 14.57 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050623 | 0.050623 | 0.050623 | 0.0 | 0.34 Output | 5.8315e-05 | 5.8315e-05 | 5.8315e-05 | 0.0 | 0.00 Modify | 0.16767 | 0.16767 | 0.16767 | 0.0 | 1.13 Other | | 0.0329 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5528.00 ave 5528 max 5528 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: 350822.0 ave 350822 max 350822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350822 Ave neighs/atom = 175.41100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.847176331607, Press = -3.9205064227691 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8207.9466 -8207.9466 -8278.2318 -8278.2318 272.01094 272.01094 22241.854 22241.854 -1254.7289 -1254.7289 30000 -8205.2503 -8205.2503 -8277.6324 -8277.6324 280.12624 280.12624 22191.8 22191.8 3104.212 3104.212 Loop time of 14.8235 on 1 procs for 1000 steps with 2000 atoms Performance: 5.829 ns/day, 4.118 hours/ns, 67.460 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 | 14.572 | 14.572 | 14.572 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050773 | 0.050773 | 0.050773 | 0.0 | 0.34 Output | 6.7299e-05 | 6.7299e-05 | 6.7299e-05 | 0.0 | 0.00 Modify | 0.16747 | 0.16747 | 0.16747 | 0.0 | 1.13 Other | | 0.03367 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536.00 ave 5536 max 5536 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: 350586.0 ave 350586 max 350586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350586 Ave neighs/atom = 175.29300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.816709217049, Press = -3.34605619286755 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8205.2503 -8205.2503 -8277.6324 -8277.6324 280.12624 280.12624 22191.8 22191.8 3104.212 3104.212 31000 -8206.9796 -8206.9796 -8277.5634 -8277.5634 273.16639 273.16639 22222.947 22222.947 643.18563 643.18563 Loop time of 14.7775 on 1 procs for 1000 steps with 2000 atoms Performance: 5.847 ns/day, 4.105 hours/ns, 67.671 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.549 | 14.549 | 14.549 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044541 | 0.044541 | 0.044541 | 0.0 | 0.30 Output | 8.2944e-05 | 8.2944e-05 | 8.2944e-05 | 0.0 | 0.00 Modify | 0.16003 | 0.16003 | 0.16003 | 0.0 | 1.08 Other | | 0.02371 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5539.00 ave 5539 max 5539 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: 351646.0 ave 351646 max 351646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351646 Ave neighs/atom = 175.82300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.812941703441, Press = 1.58792724018682 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8206.9796 -8206.9796 -8277.5634 -8277.5634 273.16639 273.16639 22222.947 22222.947 643.18563 643.18563 32000 -8208.3186 -8208.3186 -8279.8174 -8279.8174 276.70772 276.70772 22236.709 22236.709 -1505.0065 -1505.0065 Loop time of 14.8158 on 1 procs for 1000 steps with 2000 atoms Performance: 5.832 ns/day, 4.115 hours/ns, 67.496 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 | 14.575 | 14.575 | 14.575 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047786 | 0.047786 | 0.047786 | 0.0 | 0.32 Output | 6.144e-05 | 6.144e-05 | 6.144e-05 | 0.0 | 0.00 Modify | 0.16482 | 0.16482 | 0.16482 | 0.0 | 1.11 Other | | 0.02852 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5524.00 ave 5524 max 5524 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: 351040.0 ave 351040 max 351040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351040 Ave neighs/atom = 175.52000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.798062096013, Press = -3.33049024526206 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8208.3186 -8208.3186 -8279.8174 -8279.8174 276.70772 276.70772 22236.709 22236.709 -1505.0065 -1505.0065 33000 -8206.4694 -8206.4694 -8277.1324 -8277.1324 273.47322 273.47322 22203.125 22203.125 2433.2873 2433.2873 Loop time of 14.8156 on 1 procs for 1000 steps with 2000 atoms Performance: 5.832 ns/day, 4.115 hours/ns, 67.496 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 | 14.565 | 14.565 | 14.565 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050242 | 0.050242 | 0.050242 | 0.0 | 0.34 Output | 6.1897e-05 | 6.1897e-05 | 6.1897e-05 | 0.0 | 0.00 Modify | 0.16862 | 0.16862 | 0.16862 | 0.0 | 1.14 Other | | 0.03218 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5513.00 ave 5513 max 5513 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: 350666.0 ave 350666 max 350666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350666 Ave neighs/atom = 175.33300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.717446973945, Press = -1.86816341543685 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8206.4694 -8206.4694 -8277.1324 -8277.1324 273.47322 273.47322 22203.125 22203.125 2433.2873 2433.2873 34000 -8207.7523 -8207.7523 -8278.5767 -8278.5767 274.09753 274.09753 22215.97 22215.97 835.8107 835.8107 Loop time of 14.8189 on 1 procs for 1000 steps with 2000 atoms Performance: 5.830 ns/day, 4.116 hours/ns, 67.482 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 | 14.588 | 14.588 | 14.588 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044953 | 0.044953 | 0.044953 | 0.0 | 0.30 Output | 6.438e-05 | 6.438e-05 | 6.438e-05 | 0.0 | 0.00 Modify | 0.1618 | 0.1618 | 0.1618 | 0.0 | 1.09 Other | | 0.02379 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5520.00 ave 5520 max 5520 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: 351330.0 ave 351330 max 351330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351330 Ave neighs/atom = 175.66500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.668376733478, Press = 0.0205578545399314 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8207.7523 -8207.7523 -8278.5767 -8278.5767 274.09753 274.09753 22215.97 22215.97 835.8107 835.8107 35000 -8206.1433 -8206.1433 -8276.1844 -8276.1844 271.06635 271.06635 22265.14 22265.14 -2289.2787 -2289.2787 Loop time of 14.7872 on 1 procs for 1000 steps with 2000 atoms Performance: 5.843 ns/day, 4.108 hours/ns, 67.626 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 | 14.555 | 14.555 | 14.555 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045098 | 0.045098 | 0.045098 | 0.0 | 0.30 Output | 7.7282e-05 | 7.7282e-05 | 7.7282e-05 | 0.0 | 0.00 Modify | 0.1631 | 0.1631 | 0.1631 | 0.0 | 1.10 Other | | 0.02407 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5537.00 ave 5537 max 5537 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: 351198.0 ave 351198 max 351198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351198 Ave neighs/atom = 175.59900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.599455351255, Press = -2.89857227048288 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8206.1433 -8206.1433 -8276.1844 -8276.1844 271.06635 271.06635 22265.14 22265.14 -2289.2787 -2289.2787 36000 -8208.0752 -8208.0752 -8279.3237 -8279.3237 275.73917 275.73917 22184.783 22184.783 3195.5431 3195.5431 Loop time of 14.8098 on 1 procs for 1000 steps with 2000 atoms Performance: 5.834 ns/day, 4.114 hours/ns, 67.523 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 | 14.575 | 14.575 | 14.575 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046359 | 0.046359 | 0.046359 | 0.0 | 0.31 Output | 6.3662e-05 | 6.3662e-05 | 6.3662e-05 | 0.0 | 0.00 Modify | 0.16314 | 0.16314 | 0.16314 | 0.0 | 1.10 Other | | 0.02571 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5521.00 ave 5521 max 5521 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: 350346.0 ave 350346 max 350346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350346 Ave neighs/atom = 175.17300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.56123691941, Press = -4.12537357850041 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8208.0752 -8208.0752 -8279.3237 -8279.3237 275.73917 275.73917 22184.783 22184.783 3195.5431 3195.5431 37000 -8207.1142 -8207.1142 -8277.9143 -8277.9143 274.00335 274.00335 22217.958 22217.958 772.34408 772.34408 Loop time of 14.8031 on 1 procs for 1000 steps with 2000 atoms Performance: 5.837 ns/day, 4.112 hours/ns, 67.554 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 | 14.57 | 14.57 | 14.57 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04525 | 0.04525 | 0.04525 | 0.0 | 0.31 Output | 5.296e-05 | 5.296e-05 | 5.296e-05 | 0.0 | 0.00 Modify | 0.16341 | 0.16341 | 0.16341 | 0.0 | 1.10 Other | | 0.02414 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5546.00 ave 5546 max 5546 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: 351664.0 ave 351664 max 351664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351664 Ave neighs/atom = 175.83200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.471309514493, Press = 0.447383544979469 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8207.1142 -8207.1142 -8277.9143 -8277.9143 274.00335 274.00335 22217.958 22217.958 772.34408 772.34408 38000 -8207.5396 -8207.5396 -8278.7522 -8278.7522 275.60045 275.60045 22229.504 22229.504 21.424706 21.424706 Loop time of 14.7715 on 1 procs for 1000 steps with 2000 atoms Performance: 5.849 ns/day, 4.103 hours/ns, 67.698 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 | 14.535 | 14.535 | 14.535 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046588 | 0.046588 | 0.046588 | 0.0 | 0.32 Output | 5.3808e-05 | 5.3808e-05 | 5.3808e-05 | 0.0 | 0.00 Modify | 0.16333 | 0.16333 | 0.16333 | 0.0 | 1.11 Other | | 0.02649 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5521.00 ave 5521 max 5521 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: 351348.0 ave 351348 max 351348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351348 Ave neighs/atom = 175.67400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.465673570915, Press = -2.16691438019518 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8207.5396 -8207.5396 -8278.7522 -8278.7522 275.60045 275.60045 22229.504 22229.504 21.424706 21.424706 39000 -8205.4127 -8205.4127 -8276.6216 -8276.6216 275.58591 275.58591 22210.394 22210.394 1739.6178 1739.6178 Loop time of 14.7909 on 1 procs for 1000 steps with 2000 atoms Performance: 5.841 ns/day, 4.109 hours/ns, 67.609 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 | 14.538 | 14.538 | 14.538 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050771 | 0.050771 | 0.050771 | 0.0 | 0.34 Output | 5.6413e-05 | 5.6413e-05 | 5.6413e-05 | 0.0 | 0.00 Modify | 0.16942 | 0.16942 | 0.16942 | 0.0 | 1.15 Other | | 0.03243 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5527.00 ave 5527 max 5527 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: 350836.0 ave 350836 max 350836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350836 Ave neighs/atom = 175.41800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.485399485361, Press = -0.981484254128905 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8205.4127 -8205.4127 -8276.6216 -8276.6216 275.58591 275.58591 22210.394 22210.394 1739.6178 1739.6178 40000 -8209.4327 -8209.4327 -8278.0295 -8278.0295 265.47686 265.47686 22228.061 22228.061 -154.65013 -154.65013 Loop time of 14.7572 on 1 procs for 1000 steps with 2000 atoms Performance: 5.855 ns/day, 4.099 hours/ns, 67.764 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 | 14.527 | 14.527 | 14.527 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044537 | 0.044537 | 0.044537 | 0.0 | 0.30 Output | 7.3626e-05 | 7.3626e-05 | 7.3626e-05 | 0.0 | 0.00 Modify | 0.16164 | 0.16164 | 0.16164 | 0.0 | 1.10 Other | | 0.02371 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5522.00 ave 5522 max 5522 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: 351254.0 ave 351254 max 351254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351254 Ave neighs/atom = 175.62700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.53299103584, Press = -1.4346569636282 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8209.4327 -8209.4327 -8278.0295 -8278.0295 265.47686 265.47686 22228.061 22228.061 -154.65013 -154.65013 41000 -8206.7418 -8206.7418 -8277.9124 -8277.9124 275.4376 275.4376 22188.746 22188.746 2980.7636 2980.7636 Loop time of 14.7514 on 1 procs for 1000 steps with 2000 atoms Performance: 5.857 ns/day, 4.098 hours/ns, 67.790 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 | 14.518 | 14.518 | 14.518 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045429 | 0.045429 | 0.045429 | 0.0 | 0.31 Output | 5.7103e-05 | 5.7103e-05 | 5.7103e-05 | 0.0 | 0.00 Modify | 0.16379 | 0.16379 | 0.16379 | 0.0 | 1.11 Other | | 0.02461 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5538.00 ave 5538 max 5538 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: 351108.0 ave 351108 max 351108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351108 Ave neighs/atom = 175.55400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.521057738864, Press = -1.81144771102825 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8206.7418 -8206.7418 -8277.9124 -8277.9124 275.4376 275.4376 22188.746 22188.746 2980.7636 2980.7636 42000 -8208.5488 -8208.5488 -8278.7887 -8278.7887 271.83586 271.83586 22225.417 22225.417 444.46637 444.46637 Loop time of 14.7736 on 1 procs for 1000 steps with 2000 atoms Performance: 5.848 ns/day, 4.104 hours/ns, 67.688 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 | 14.546 | 14.546 | 14.546 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044151 | 0.044151 | 0.044151 | 0.0 | 0.30 Output | 6.1532e-05 | 6.1532e-05 | 6.1532e-05 | 0.0 | 0.00 Modify | 0.16007 | 0.16007 | 0.16007 | 0.0 | 1.08 Other | | 0.02329 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5527.00 ave 5527 max 5527 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: 351740.0 ave 351740 max 351740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351740 Ave neighs/atom = 175.87000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.521925547243, Press = 0.150274389166277 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8208.5488 -8208.5488 -8278.7887 -8278.7887 271.83586 271.83586 22225.417 22225.417 444.46637 444.46637 43000 -8207.7248 -8207.7248 -8278.1158 -8278.1158 272.42039 272.42039 22274.412 22274.412 -4362.1614 -4362.1614 Loop time of 14.7832 on 1 procs for 1000 steps with 2000 atoms Performance: 5.844 ns/day, 4.106 hours/ns, 67.644 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 | 14.535 | 14.535 | 14.535 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04916 | 0.04916 | 0.04916 | 0.0 | 0.33 Output | 5.6248e-05 | 5.6248e-05 | 5.6248e-05 | 0.0 | 0.00 Modify | 0.16796 | 0.16796 | 0.16796 | 0.0 | 1.14 Other | | 0.03076 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5525.00 ave 5525 max 5525 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: 351114.0 ave 351114 max 351114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351114 Ave neighs/atom = 175.55700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.526358009044, Press = -1.12196388097984 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8207.7248 -8207.7248 -8278.1158 -8278.1158 272.42039 272.42039 22274.412 22274.412 -4362.1614 -4362.1614 44000 -8209.1676 -8209.1676 -8279.0255 -8279.0255 270.35749 270.35749 22233.567 22233.567 -440.75869 -440.75869 Loop time of 14.7944 on 1 procs for 1000 steps with 2000 atoms Performance: 5.840 ns/day, 4.110 hours/ns, 67.593 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 | 14.541 | 14.541 | 14.541 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051141 | 0.051141 | 0.051141 | 0.0 | 0.35 Output | 7.6092e-05 | 7.6092e-05 | 7.6092e-05 | 0.0 | 0.00 Modify | 0.16867 | 0.16867 | 0.16867 | 0.0 | 1.14 Other | | 0.03338 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5528.00 ave 5528 max 5528 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: 349858.0 ave 349858 max 349858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349858 Ave neighs/atom = 174.92900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.55444109902, Press = -3.06675978950998 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8209.1676 -8209.1676 -8279.0255 -8279.0255 270.35749 270.35749 22233.567 22233.567 -440.75869 -440.75869 45000 -8204.7725 -8204.7725 -8275.7894 -8275.7894 274.84273 274.84273 22221.727 22221.727 1356.7743 1356.7743 Loop time of 14.7699 on 1 procs for 1000 steps with 2000 atoms Performance: 5.850 ns/day, 4.103 hours/ns, 67.705 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 | 14.535 | 14.535 | 14.535 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046404 | 0.046404 | 0.046404 | 0.0 | 0.31 Output | 6.7445e-05 | 6.7445e-05 | 6.7445e-05 | 0.0 | 0.00 Modify | 0.16139 | 0.16139 | 0.16139 | 0.0 | 1.09 Other | | 0.02677 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5523.00 ave 5523 max 5523 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 = 175.42500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.56114261808, Press = -0.63405749817146 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8204.7725 -8204.7725 -8275.7894 -8275.7894 274.84273 274.84273 22221.727 22221.727 1356.7743 1356.7743 46000 -8207.2441 -8207.2441 -8278.3341 -8278.3341 275.12554 275.12554 22239.92 22239.92 -1259.3605 -1259.3605 Loop time of 14.7919 on 1 procs for 1000 steps with 2000 atoms Performance: 5.841 ns/day, 4.109 hours/ns, 67.605 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 | 14.537 | 14.537 | 14.537 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051205 | 0.051205 | 0.051205 | 0.0 | 0.35 Output | 5.2523e-05 | 5.2523e-05 | 5.2523e-05 | 0.0 | 0.00 Modify | 0.16932 | 0.16932 | 0.16932 | 0.0 | 1.14 Other | | 0.03428 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5527.00 ave 5527 max 5527 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: 351036.0 ave 351036 max 351036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351036 Ave neighs/atom = 175.51800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.510900648322, Press = -1.79273035514294 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8207.2441 -8207.2441 -8278.3341 -8278.3341 275.12554 275.12554 22239.92 22239.92 -1259.3605 -1259.3605 47000 -8205.4764 -8205.4764 -8278.4624 -8278.4624 282.46326 282.46326 22230.211 22230.211 -262.96091 -262.96091 Loop time of 14.7684 on 1 procs for 1000 steps with 2000 atoms Performance: 5.850 ns/day, 4.102 hours/ns, 67.712 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 | 14.532 | 14.532 | 14.532 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046481 | 0.046481 | 0.046481 | 0.0 | 0.31 Output | 5.5516e-05 | 5.5516e-05 | 5.5516e-05 | 0.0 | 0.00 Modify | 0.16285 | 0.16285 | 0.16285 | 0.0 | 1.10 Other | | 0.02673 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5522.00 ave 5522 max 5522 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: 350864.0 ave 350864 max 350864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350864 Ave neighs/atom = 175.43200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.532475625012, Press = -2.6712081557196 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8205.4764 -8205.4764 -8278.4624 -8278.4624 282.46326 282.46326 22230.211 22230.211 -262.96091 -262.96091 48000 -8207.3408 -8207.3408 -8277.8946 -8277.8946 273.05055 273.05055 22217.373 22217.373 1142.1166 1142.1166 Loop time of 14.7487 on 1 procs for 1000 steps with 2000 atoms Performance: 5.858 ns/day, 4.097 hours/ns, 67.803 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 | 14.518 | 14.518 | 14.518 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044613 | 0.044613 | 0.044613 | 0.0 | 0.30 Output | 7.6768e-05 | 7.6768e-05 | 7.6768e-05 | 0.0 | 0.00 Modify | 0.16202 | 0.16202 | 0.16202 | 0.0 | 1.10 Other | | 0.02347 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5523.00 ave 5523 max 5523 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 = 175.48600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.558499545593, Press = -1.74036824182256 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8207.3408 -8207.3408 -8277.8946 -8277.8946 273.05055 273.05055 22217.373 22217.373 1142.1166 1142.1166 49000 -8206.9238 -8206.9238 -8277.8218 -8277.8218 274.38261 274.38261 22191.822 22191.822 3387.0018 3387.0018 Loop time of 14.7354 on 1 procs for 1000 steps with 2000 atoms Performance: 5.863 ns/day, 4.093 hours/ns, 67.864 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 | 14.507 | 14.507 | 14.507 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044401 | 0.044401 | 0.044401 | 0.0 | 0.30 Output | 5.7485e-05 | 5.7485e-05 | 5.7485e-05 | 0.0 | 0.00 Modify | 0.16034 | 0.16034 | 0.16034 | 0.0 | 1.09 Other | | 0.02398 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5541.00 ave 5541 max 5541 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: 351170.0 ave 351170 max 351170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351170 Ave neighs/atom = 175.58500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.566992535433, Press = 1.22051034909476 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8206.9238 -8206.9238 -8277.8218 -8277.8218 274.38261 274.38261 22191.822 22191.822 3387.0018 3387.0018 50000 -8210.6144 -8210.6144 -8276.0832 -8276.0832 253.37121 253.37121 22265.579 22265.579 -2784.2838 -2784.2838 Loop time of 14.7862 on 1 procs for 1000 steps with 2000 atoms Performance: 5.843 ns/day, 4.107 hours/ns, 67.631 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 | 14.54 | 14.54 | 14.54 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048965 | 0.048965 | 0.048965 | 0.0 | 0.33 Output | 5.1822e-05 | 5.1822e-05 | 5.1822e-05 | 0.0 | 0.00 Modify | 0.1665 | 0.1665 | 0.1665 | 0.0 | 1.13 Other | | 0.03024 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5527.00 ave 5527 max 5527 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: 351478.0 ave 351478 max 351478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351478 Ave neighs/atom = 175.73900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.504038700165, Press = -0.451419939488258 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8210.6144 -8210.6144 -8276.0832 -8276.0832 253.37121 253.37121 22265.579 22265.579 -2784.2838 -2784.2838 51000 -8207.3579 -8207.3579 -8278.9856 -8278.9856 277.2068 277.2068 22225.184 22225.184 216.15821 216.15821 Loop time of 14.7863 on 1 procs for 1000 steps with 2000 atoms Performance: 5.843 ns/day, 4.107 hours/ns, 67.630 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 | 14.532 | 14.532 | 14.532 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051262 | 0.051262 | 0.051262 | 0.0 | 0.35 Output | 5.2254e-05 | 5.2254e-05 | 5.2254e-05 | 0.0 | 0.00 Modify | 0.17064 | 0.17064 | 0.17064 | 0.0 | 1.15 Other | | 0.03244 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5526.00 ave 5526 max 5526 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: 350454.0 ave 350454 max 350454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350454 Ave neighs/atom = 175.22700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.51196618611, Press = -1.86235984426552 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8207.3579 -8207.3579 -8278.9856 -8278.9856 277.2068 277.2068 22225.184 22225.184 216.15821 216.15821 52000 -8203.5702 -8203.5702 -8276.0018 -8276.0018 280.31766 280.31766 22233.584 22233.584 367.93712 367.93712 Loop time of 14.7952 on 1 procs for 1000 steps with 2000 atoms Performance: 5.840 ns/day, 4.110 hours/ns, 67.589 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 | 14.542 | 14.542 | 14.542 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05131 | 0.05131 | 0.05131 | 0.0 | 0.35 Output | 8.152e-05 | 8.152e-05 | 8.152e-05 | 0.0 | 0.00 Modify | 0.16969 | 0.16969 | 0.16969 | 0.0 | 1.15 Other | | 0.03227 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5527.00 ave 5527 max 5527 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: 350868.0 ave 350868 max 350868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350868 Ave neighs/atom = 175.43400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.532080649907, Press = -0.714664829528053 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8203.5702 -8203.5702 -8276.0018 -8276.0018 280.31766 280.31766 22233.584 22233.584 367.93712 367.93712 53000 -8207.9504 -8207.9504 -8278.778 -8278.778 274.11015 274.11015 22237.045 22237.045 -1041.4487 -1041.4487 Loop time of 14.7904 on 1 procs for 1000 steps with 2000 atoms Performance: 5.842 ns/day, 4.108 hours/ns, 67.611 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 | 14.552 | 14.552 | 14.552 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046758 | 0.046758 | 0.046758 | 0.0 | 0.32 Output | 5.7722e-05 | 5.7722e-05 | 5.7722e-05 | 0.0 | 0.00 Modify | 0.16424 | 0.16424 | 0.16424 | 0.0 | 1.11 Other | | 0.02691 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5532.00 ave 5532 max 5532 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: 350978.0 ave 350978 max 350978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350978 Ave neighs/atom = 175.48900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.554911984035, Press = 0.272705233827848 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8207.9504 -8207.9504 -8278.778 -8278.778 274.11015 274.11015 22237.045 22237.045 -1041.4487 -1041.4487 54000 -8208.9896 -8208.9896 -8279.5751 -8279.5751 273.17331 273.17331 22254.98 22254.98 -2442.1551 -2442.1551 Loop time of 14.7586 on 1 procs for 1000 steps with 2000 atoms Performance: 5.854 ns/day, 4.100 hours/ns, 67.757 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 | 14.518 | 14.518 | 14.518 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047905 | 0.047905 | 0.047905 | 0.0 | 0.32 Output | 5.4782e-05 | 5.4782e-05 | 5.4782e-05 | 0.0 | 0.00 Modify | 0.16354 | 0.16354 | 0.16354 | 0.0 | 1.11 Other | | 0.02865 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501.00 ave 5501 max 5501 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: 350524.0 ave 350524 max 350524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350524 Ave neighs/atom = 175.26200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.582055840365, Press = -2.43338130107455 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8208.9896 -8208.9896 -8279.5751 -8279.5751 273.17331 273.17331 22254.98 22254.98 -2442.1551 -2442.1551 55000 -8205.4584 -8205.4584 -8278.2059 -8278.2059 281.54034 281.54034 22193.578 22193.578 2690.397 2690.397 Loop time of 14.7909 on 1 procs for 1000 steps with 2000 atoms Performance: 5.841 ns/day, 4.109 hours/ns, 67.609 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 | 14.549 | 14.549 | 14.549 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048001 | 0.048001 | 0.048001 | 0.0 | 0.32 Output | 6.4875e-05 | 6.4875e-05 | 6.4875e-05 | 0.0 | 0.00 Modify | 0.16488 | 0.16488 | 0.16488 | 0.0 | 1.11 Other | | 0.02892 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518.00 ave 5518 max 5518 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 = 175.24300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.576881821588, Press = -2.16293654775072 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8205.4584 -8205.4584 -8278.2059 -8278.2059 281.54034 281.54034 22193.578 22193.578 2690.397 2690.397 56000 -8208.769 -8208.769 -8279.9126 -8279.9126 275.33276 275.33276 22225.041 22225.041 -227.6096 -227.6096 Loop time of 14.7704 on 1 procs for 1000 steps with 2000 atoms Performance: 5.850 ns/day, 4.103 hours/ns, 67.703 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.531 | 14.531 | 14.531 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047247 | 0.047247 | 0.047247 | 0.0 | 0.32 Output | 8.2068e-05 | 8.2068e-05 | 8.2068e-05 | 0.0 | 0.00 Modify | 0.1637 | 0.1637 | 0.1637 | 0.0 | 1.11 Other | | 0.02805 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5539.00 ave 5539 max 5539 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: 351620.0 ave 351620 max 351620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351620 Ave neighs/atom = 175.81000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.542623905413, Press = -0.559468018471971 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8208.769 -8208.769 -8279.9126 -8279.9126 275.33276 275.33276 22225.041 22225.041 -227.6096 -227.6096 57000 -8207.3862 -8207.3862 -8278.2498 -8278.2498 274.24959 274.24959 22229.6 22229.6 -303.56156 -303.56156 Loop time of 14.805 on 1 procs for 1000 steps with 2000 atoms Performance: 5.836 ns/day, 4.112 hours/ns, 67.545 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 | 14.549 | 14.549 | 14.549 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051654 | 0.051654 | 0.051654 | 0.0 | 0.35 Output | 5.5593e-05 | 5.5593e-05 | 5.5593e-05 | 0.0 | 0.00 Modify | 0.16983 | 0.16983 | 0.16983 | 0.0 | 1.15 Other | | 0.03416 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5519.00 ave 5519 max 5519 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: 350974.0 ave 350974 max 350974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350974 Ave neighs/atom = 175.48700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.499142360973, Press = -1.14867575264211 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8207.3862 -8207.3862 -8278.2498 -8278.2498 274.24959 274.24959 22229.6 22229.6 -303.56156 -303.56156 58000 -8205.8678 -8205.8678 -8277.7674 -8277.7674 278.25865 278.25865 22232.333 22232.333 -374.70821 -374.70821 Loop time of 14.7882 on 1 procs for 1000 steps with 2000 atoms Performance: 5.842 ns/day, 4.108 hours/ns, 67.621 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 | 14.54 | 14.54 | 14.54 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050073 | 0.050073 | 0.050073 | 0.0 | 0.34 Output | 6.1662e-05 | 6.1662e-05 | 6.1662e-05 | 0.0 | 0.00 Modify | 0.16661 | 0.16661 | 0.16661 | 0.0 | 1.13 Other | | 0.03197 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5535.00 ave 5535 max 5535 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 = 175.35100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.533454377545, Press = -1.00857721090226 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8205.8678 -8205.8678 -8277.7674 -8277.7674 278.25865 278.25865 22232.333 22232.333 -374.70821 -374.70821 59000 -8205.4475 -8205.4475 -8278.3869 -8278.3869 282.28267 282.28267 22232.496 22232.496 -408.6103 -408.6103 Loop time of 14.788 on 1 procs for 1000 steps with 2000 atoms Performance: 5.843 ns/day, 4.108 hours/ns, 67.622 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 | 14.538 | 14.538 | 14.538 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050596 | 0.050596 | 0.050596 | 0.0 | 0.34 Output | 5.3953e-05 | 5.3953e-05 | 5.3953e-05 | 0.0 | 0.00 Modify | 0.1664 | 0.1664 | 0.1664 | 0.0 | 1.13 Other | | 0.03324 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5537.00 ave 5537 max 5537 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: 351322.0 ave 351322 max 351322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351322 Ave neighs/atom = 175.66100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.548924309916, Press = -1.86490412548238 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8205.4475 -8205.4475 -8278.3869 -8278.3869 282.28267 282.28267 22232.496 22232.496 -408.6103 -408.6103 60000 -8208.2385 -8208.2385 -8278.3261 -8278.3261 271.24609 271.24609 22209.52 22209.52 1424.3686 1424.3686 Loop time of 14.7624 on 1 procs for 1000 steps with 2000 atoms Performance: 5.853 ns/day, 4.101 hours/ns, 67.740 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 | 14.526 | 14.526 | 14.526 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046373 | 0.046373 | 0.046373 | 0.0 | 0.31 Output | 7.7079e-05 | 7.7079e-05 | 7.7079e-05 | 0.0 | 0.00 Modify | 0.1633 | 0.1633 | 0.1633 | 0.0 | 1.11 Other | | 0.02691 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5537.00 ave 5537 max 5537 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: 351034.0 ave 351034 max 351034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351034 Ave neighs/atom = 175.51700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.576636377527, Press = 0.646592937924713 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8208.2385 -8208.2385 -8278.3261 -8278.3261 271.24609 271.24609 22209.52 22209.52 1424.3686 1424.3686 61000 -8206.5413 -8206.5413 -8277.723 -8277.723 275.48071 275.48071 22251.854 22251.854 -1890.3053 -1890.3053 Loop time of 14.7782 on 1 procs for 1000 steps with 2000 atoms Performance: 5.846 ns/day, 4.105 hours/ns, 67.667 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 | 14.543 | 14.543 | 14.543 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045951 | 0.045951 | 0.045951 | 0.0 | 0.31 Output | 5.4422e-05 | 5.4422e-05 | 5.4422e-05 | 0.0 | 0.00 Modify | 0.16371 | 0.16371 | 0.16371 | 0.0 | 1.11 Other | | 0.02537 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5534.00 ave 5534 max 5534 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: 351378.0 ave 351378 max 351378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351378 Ave neighs/atom = 175.68900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.572334417641, Press = -0.225580513174912 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8206.5413 -8206.5413 -8277.723 -8277.723 275.48071 275.48071 22251.854 22251.854 -1890.3053 -1890.3053 62000 -8209.6389 -8209.6389 -8279.6747 -8279.6747 271.04603 271.04603 22244.456 22244.456 -1864.5508 -1864.5508 Loop time of 14.7904 on 1 procs for 1000 steps with 2000 atoms Performance: 5.842 ns/day, 4.108 hours/ns, 67.611 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 | 14.546 | 14.546 | 14.546 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048789 | 0.048789 | 0.048789 | 0.0 | 0.33 Output | 6.0309e-05 | 6.0309e-05 | 6.0309e-05 | 0.0 | 0.00 Modify | 0.16585 | 0.16585 | 0.16585 | 0.0 | 1.12 Other | | 0.02967 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536.00 ave 5536 max 5536 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: 350528.0 ave 350528 max 350528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350528 Ave neighs/atom = 175.26400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.556613526472, Press = -1.13373719830447 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8209.6389 -8209.6389 -8279.6747 -8279.6747 271.04603 271.04603 22244.456 22244.456 -1864.5508 -1864.5508 63000 -8203.0282 -8203.0282 -8277.7953 -8277.7953 289.35659 289.35659 22231.084 22231.084 -117.53246 -117.53246 Loop time of 14.7544 on 1 procs for 1000 steps with 2000 atoms Performance: 5.856 ns/day, 4.098 hours/ns, 67.777 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 | 14.521 | 14.521 | 14.521 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045857 | 0.045857 | 0.045857 | 0.0 | 0.31 Output | 6.1581e-05 | 6.1581e-05 | 6.1581e-05 | 0.0 | 0.00 Modify | 0.16231 | 0.16231 | 0.16231 | 0.0 | 1.10 Other | | 0.02537 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5520.00 ave 5520 max 5520 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: 350444.0 ave 350444 max 350444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350444 Ave neighs/atom = 175.22200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.576996193084, Press = -0.997780524781365 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8203.0282 -8203.0282 -8277.7953 -8277.7953 289.35659 289.35659 22231.084 22231.084 -117.53246 -117.53246 64000 -8207.2501 -8207.2501 -8277.7127 -8277.7127 272.69769 272.69769 22246.675 22246.675 -1219.5169 -1219.5169 Loop time of 14.1657 on 1 procs for 1000 steps with 2000 atoms Performance: 6.099 ns/day, 3.935 hours/ns, 70.593 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 | 13.953 | 13.953 | 13.953 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042304 | 0.042304 | 0.042304 | 0.0 | 0.30 Output | 8.0418e-05 | 8.0418e-05 | 8.0418e-05 | 0.0 | 0.00 Modify | 0.14899 | 0.14899 | 0.14899 | 0.0 | 1.05 Other | | 0.0218 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5533.00 ave 5533 max 5533 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 = 175.71200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.5829321472, Press = -0.959584277962501 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8207.2501 -8207.2501 -8277.7127 -8277.7127 272.69769 272.69769 22246.675 22246.675 -1219.5169 -1219.5169 65000 -8205.9405 -8205.9405 -8276.8523 -8276.8523 274.43591 274.43591 22212.733 22212.733 1644.5654 1644.5654 Loop time of 13.5448 on 1 procs for 1000 steps with 2000 atoms Performance: 6.379 ns/day, 3.762 hours/ns, 73.829 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 | 13.345 | 13.345 | 13.345 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040514 | 0.040514 | 0.040514 | 0.0 | 0.30 Output | 6.2734e-05 | 6.2734e-05 | 6.2734e-05 | 0.0 | 0.00 Modify | 0.13899 | 0.13899 | 0.13899 | 0.0 | 1.03 Other | | 0.02047 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5520.00 ave 5520 max 5520 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: 350612.0 ave 350612 max 350612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350612 Ave neighs/atom = 175.30600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.619548043732, Press = -0.246499129931554 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8205.9405 -8205.9405 -8276.8523 -8276.8523 274.43591 274.43591 22212.733 22212.733 1644.5654 1644.5654 66000 -8204.7004 -8204.7004 -8276.7081 -8276.7081 278.67724 278.67724 22220.221 22220.221 1051.3299 1051.3299 Loop time of 13.5891 on 1 procs for 1000 steps with 2000 atoms Performance: 6.358 ns/day, 3.775 hours/ns, 73.588 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 | 13.387 | 13.387 | 13.387 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040855 | 0.040855 | 0.040855 | 0.0 | 0.30 Output | 6.5397e-05 | 6.5397e-05 | 6.5397e-05 | 0.0 | 0.00 Modify | 0.1403 | 0.1403 | 0.1403 | 0.0 | 1.03 Other | | 0.02102 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5526.00 ave 5526 max 5526 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: 351276.0 ave 351276 max 351276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351276 Ave neighs/atom = 175.63800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.620506595683, Press = 0.208555741028769 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8204.7004 -8204.7004 -8276.7081 -8276.7081 278.67724 278.67724 22220.221 22220.221 1051.3299 1051.3299 67000 -8208.9455 -8208.9455 -8279.2962 -8279.2962 272.26426 272.26426 22250.502 22250.502 -2135.9318 -2135.9318 Loop time of 13.5529 on 1 procs for 1000 steps with 2000 atoms Performance: 6.375 ns/day, 3.765 hours/ns, 73.785 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 | 13.353 | 13.353 | 13.353 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040543 | 0.040543 | 0.040543 | 0.0 | 0.30 Output | 6.1973e-05 | 6.1973e-05 | 6.1973e-05 | 0.0 | 0.00 Modify | 0.13873 | 0.13873 | 0.13873 | 0.0 | 1.02 Other | | 0.02063 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5525.00 ave 5525 max 5525 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: 351036.0 ave 351036 max 351036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351036 Ave neighs/atom = 175.51800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.630604715026, Press = -0.591684538136213 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8208.9455 -8208.9455 -8279.2962 -8279.2962 272.26426 272.26426 22250.502 22250.502 -2135.9318 -2135.9318 68000 -8206.7928 -8206.7928 -8277.9857 -8277.9857 275.52389 275.52389 22226.777 22226.777 470.33122 470.33122 Loop time of 13.5475 on 1 procs for 1000 steps with 2000 atoms Performance: 6.378 ns/day, 3.763 hours/ns, 73.814 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 | 13.347 | 13.347 | 13.347 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040705 | 0.040705 | 0.040705 | 0.0 | 0.30 Output | 9.5255e-05 | 9.5255e-05 | 9.5255e-05 | 0.0 | 0.00 Modify | 0.13917 | 0.13917 | 0.13917 | 0.0 | 1.03 Other | | 0.02063 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5530.00 ave 5530 max 5530 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: 350454.0 ave 350454 max 350454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350454 Ave neighs/atom = 175.22700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.610961203834, Press = -1.10647846634069 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8206.7928 -8206.7928 -8277.9857 -8277.9857 275.52389 275.52389 22226.777 22226.777 470.33122 470.33122 69000 -8206.053 -8206.053 -8276.9244 -8276.9244 274.27951 274.27951 22213.678 22213.678 1288.7693 1288.7693 Loop time of 13.5556 on 1 procs for 1000 steps with 2000 atoms Performance: 6.374 ns/day, 3.765 hours/ns, 73.770 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 | 13.355 | 13.355 | 13.355 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040918 | 0.040918 | 0.040918 | 0.0 | 0.30 Output | 0.00052193 | 0.00052193 | 0.00052193 | 0.0 | 0.00 Modify | 0.13886 | 0.13886 | 0.13886 | 0.0 | 1.02 Other | | 0.02063 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5507.00 ave 5507 max 5507 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: 351026.0 ave 351026 max 351026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351026 Ave neighs/atom = 175.51300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.644761475492, Press = -1.35675492148301 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8206.053 -8206.053 -8276.9244 -8276.9244 274.27951 274.27951 22213.678 22213.678 1288.7693 1288.7693 70000 -8205.0836 -8205.0836 -8276.3792 -8276.3792 275.92136 275.92136 22216.536 22216.536 1772.028 1772.028 Loop time of 13.5499 on 1 procs for 1000 steps with 2000 atoms Performance: 6.376 ns/day, 3.764 hours/ns, 73.801 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 | 13.349 | 13.349 | 13.349 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040503 | 0.040503 | 0.040503 | 0.0 | 0.30 Output | 0.00052355 | 0.00052355 | 0.00052355 | 0.0 | 0.00 Modify | 0.13906 | 0.13906 | 0.13906 | 0.0 | 1.03 Other | | 0.0206 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511.00 ave 5511 max 5511 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: 351346.0 ave 351346 max 351346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351346 Ave neighs/atom = 175.67300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.65234260079, Press = -0.323486330594655 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8205.0836 -8205.0836 -8276.3792 -8276.3792 275.92136 275.92136 22216.536 22216.536 1772.028 1772.028 71000 -8210.3663 -8210.3663 -8279.1825 -8279.1825 266.32572 266.32572 22218.238 22218.238 -224.53645 -224.53645 Loop time of 13.5533 on 1 procs for 1000 steps with 2000 atoms Performance: 6.375 ns/day, 3.765 hours/ns, 73.783 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.352 | 13.352 | 13.352 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040705 | 0.040705 | 0.040705 | 0.0 | 0.30 Output | 8.3353e-05 | 8.3353e-05 | 8.3353e-05 | 0.0 | 0.00 Modify | 0.13926 | 0.13926 | 0.13926 | 0.0 | 1.03 Other | | 0.02082 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5546.00 ave 5546 max 5546 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: 351218.0 ave 351218 max 351218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351218 Ave neighs/atom = 175.60900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.636974788747, Press = -0.438140771754444 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8210.3663 -8210.3663 -8279.1825 -8279.1825 266.32572 266.32572 22218.238 22218.238 -224.53645 -224.53645 72000 -8206.0477 -8206.0477 -8277.3427 -8277.3427 275.91906 275.91906 22233.435 22233.435 -59.525358 -59.525358 Loop time of 14.668 on 1 procs for 1000 steps with 2000 atoms Performance: 5.890 ns/day, 4.074 hours/ns, 68.176 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 | 14.44 | 14.44 | 14.44 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045012 | 0.045012 | 0.045012 | 0.0 | 0.31 Output | 7.6206e-05 | 7.6206e-05 | 7.6206e-05 | 0.0 | 0.00 Modify | 0.15779 | 0.15779 | 0.15779 | 0.0 | 1.08 Other | | 0.025 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5537.00 ave 5537 max 5537 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 = 175.48000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.594716702031, Press = -1.10206315672469 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8206.0477 -8206.0477 -8277.3427 -8277.3427 275.91906 275.91906 22233.435 22233.435 -59.525358 -59.525358 73000 -8210.1696 -8210.1696 -8279.3323 -8279.3323 267.66693 267.66693 22212.763 22212.763 420.81995 420.81995 Loop time of 14.7943 on 1 procs for 1000 steps with 2000 atoms Performance: 5.840 ns/day, 4.110 hours/ns, 67.594 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 | 14.553 | 14.553 | 14.553 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048783 | 0.048783 | 0.048783 | 0.0 | 0.33 Output | 7.2587e-05 | 7.2587e-05 | 7.2587e-05 | 0.0 | 0.00 Modify | 0.16254 | 0.16254 | 0.16254 | 0.0 | 1.10 Other | | 0.03012 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5517.00 ave 5517 max 5517 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 = 175.39300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.561550487706, Press = -0.440449683263935 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8210.1696 -8210.1696 -8279.3323 -8279.3323 267.66693 267.66693 22212.763 22212.763 420.81995 420.81995 74000 -8207.3214 -8207.3214 -8277.8022 -8277.8022 272.76803 272.76803 22223.647 22223.647 467.00079 467.00079 Loop time of 14.8383 on 1 procs for 1000 steps with 2000 atoms Performance: 5.823 ns/day, 4.122 hours/ns, 67.393 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 | 14.586 | 14.586 | 14.586 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050467 | 0.050467 | 0.050467 | 0.0 | 0.34 Output | 7.227e-05 | 7.227e-05 | 7.227e-05 | 0.0 | 0.00 Modify | 0.16947 | 0.16947 | 0.16947 | 0.0 | 1.14 Other | | 0.03267 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5532.00 ave 5532 max 5532 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: 351186.0 ave 351186 max 351186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351186 Ave neighs/atom = 175.59300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.566966225586, Press = -1.91978124593969 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8207.3214 -8207.3214 -8277.8022 -8277.8022 272.76803 272.76803 22223.647 22223.647 467.00079 467.00079 75000 -8205.6259 -8205.6259 -8276.9408 -8276.9408 275.99622 275.99622 22202.611 22202.611 3026.7434 3026.7434 Loop time of 14.3749 on 1 procs for 1000 steps with 2000 atoms Performance: 6.010 ns/day, 3.993 hours/ns, 69.566 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 | 14.142 | 14.142 | 14.142 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046323 | 0.046323 | 0.046323 | 0.0 | 0.32 Output | 5.4047e-05 | 5.4047e-05 | 5.4047e-05 | 0.0 | 0.00 Modify | 0.16053 | 0.16053 | 0.16053 | 0.0 | 1.12 Other | | 0.02574 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536.00 ave 5536 max 5536 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: 350980.0 ave 350980 max 350980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350980 Ave neighs/atom = 175.49000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.580710520263, Press = -0.360297076955383 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8205.6259 -8205.6259 -8276.9408 -8276.9408 275.99622 275.99622 22202.611 22202.611 3026.7434 3026.7434 76000 -8211.385 -8211.385 -8279.7918 -8279.7918 264.74137 264.74137 22232.091 22232.091 -1358.1181 -1358.1181 Loop time of 13.5533 on 1 procs for 1000 steps with 2000 atoms Performance: 6.375 ns/day, 3.765 hours/ns, 73.783 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.354 | 13.354 | 13.354 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040523 | 0.040523 | 0.040523 | 0.0 | 0.30 Output | 7.6265e-05 | 7.6265e-05 | 7.6265e-05 | 0.0 | 0.00 Modify | 0.13864 | 0.13864 | 0.13864 | 0.0 | 1.02 Other | | 0.02046 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5524.00 ave 5524 max 5524 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: 351546.0 ave 351546 max 351546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351546 Ave neighs/atom = 175.77300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.572670731508, Press = -0.0112957661712872 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8211.385 -8211.385 -8279.7918 -8279.7918 264.74137 264.74137 22232.091 22232.091 -1358.1181 -1358.1181 77000 -8206.3554 -8206.3554 -8275.6426 -8275.6426 268.14871 268.14871 22242.274 22242.274 -161.44671 -161.44671 Loop time of 13.5589 on 1 procs for 1000 steps with 2000 atoms Performance: 6.372 ns/day, 3.766 hours/ns, 73.753 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 | 13.359 | 13.359 | 13.359 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040553 | 0.040553 | 0.040553 | 0.0 | 0.30 Output | 5.9863e-05 | 5.9863e-05 | 5.9863e-05 | 0.0 | 0.00 Modify | 0.13855 | 0.13855 | 0.13855 | 0.0 | 1.02 Other | | 0.02046 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5531.00 ave 5531 max 5531 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: 350678.0 ave 350678 max 350678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350678 Ave neighs/atom = 175.33900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.549222381269, Press = -1.228471461679 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8206.3554 -8206.3554 -8275.6426 -8275.6426 268.14871 268.14871 22242.274 22242.274 -161.44671 -161.44671 78000 -8207.5438 -8207.5438 -8277.811 -8277.811 271.94155 271.94155 22247.908 22247.908 -1499.0436 -1499.0436 Loop time of 13.5688 on 1 procs for 1000 steps with 2000 atoms Performance: 6.368 ns/day, 3.769 hours/ns, 73.698 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 | 13.369 | 13.369 | 13.369 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040482 | 0.040482 | 0.040482 | 0.0 | 0.30 Output | 6.1249e-05 | 6.1249e-05 | 6.1249e-05 | 0.0 | 0.00 Modify | 0.13884 | 0.13884 | 0.13884 | 0.0 | 1.02 Other | | 0.02045 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5513.00 ave 5513 max 5513 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 = 175.48200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.55841799945, Press = -1.12411285027222 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8207.5438 -8207.5438 -8277.811 -8277.811 271.94155 271.94155 22247.908 22247.908 -1499.0436 -1499.0436 79000 -8207.1885 -8207.1885 -8278.1747 -8278.1747 274.72371 274.72371 22213.225 22213.225 1350.0739 1350.0739 Loop time of 13.5562 on 1 procs for 1000 steps with 2000 atoms Performance: 6.373 ns/day, 3.766 hours/ns, 73.767 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 | 13.356 | 13.356 | 13.356 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040366 | 0.040366 | 0.040366 | 0.0 | 0.30 Output | 7.2696e-05 | 7.2696e-05 | 7.2696e-05 | 0.0 | 0.00 Modify | 0.13889 | 0.13889 | 0.13889 | 0.0 | 1.02 Other | | 0.02041 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5517.00 ave 5517 max 5517 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: 350412.0 ave 350412 max 350412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350412 Ave neighs/atom = 175.20600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.540463671114, Press = -1.27130462756838 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8207.1885 -8207.1885 -8278.1747 -8278.1747 274.72371 274.72371 22213.225 22213.225 1350.0739 1350.0739 80000 -8204.685 -8204.685 -8277.731 -8277.731 282.69558 282.69558 22239.895 22239.895 -728.55278 -728.55278 Loop time of 13.5744 on 1 procs for 1000 steps with 2000 atoms Performance: 6.365 ns/day, 3.771 hours/ns, 73.668 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 | 13.375 | 13.375 | 13.375 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040588 | 0.040588 | 0.040588 | 0.0 | 0.30 Output | 6.6088e-05 | 6.6088e-05 | 6.6088e-05 | 0.0 | 0.00 Modify | 0.13867 | 0.13867 | 0.13867 | 0.0 | 1.02 Other | | 0.02054 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5538.00 ave 5538 max 5538 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: 351268.0 ave 351268 max 351268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351268 Ave neighs/atom = 175.63400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.5365073432, Press = 0.0981561487819703 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8204.685 -8204.685 -8277.731 -8277.731 282.69558 282.69558 22239.895 22239.895 -728.55278 -728.55278 81000 -8208.6253 -8208.6253 -8278.4643 -8278.4643 270.28409 270.28409 22259.055 22259.055 -3167.8587 -3167.8587 Loop time of 13.5471 on 1 procs for 1000 steps with 2000 atoms Performance: 6.378 ns/day, 3.763 hours/ns, 73.817 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 | 13.348 | 13.348 | 13.348 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040514 | 0.040514 | 0.040514 | 0.0 | 0.30 Output | 6.0863e-05 | 6.0863e-05 | 6.0863e-05 | 0.0 | 0.00 Modify | 0.13858 | 0.13858 | 0.13858 | 0.0 | 1.02 Other | | 0.0204 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5528.00 ave 5528 max 5528 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: 350704.0 ave 350704 max 350704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350704 Ave neighs/atom = 175.35200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.544912791545, Press = -1.50351330677291 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8208.6253 -8208.6253 -8278.4643 -8278.4643 270.28409 270.28409 22259.055 22259.055 -3167.8587 -3167.8587 82000 -8203.317 -8203.317 -8277.7718 -8277.7718 288.14769 288.14769 22203.521 22203.521 2703.687 2703.687 Loop time of 13.5455 on 1 procs for 1000 steps with 2000 atoms Performance: 6.379 ns/day, 3.763 hours/ns, 73.825 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 | 13.346 | 13.346 | 13.346 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040407 | 0.040407 | 0.040407 | 0.0 | 0.30 Output | 6.2624e-05 | 6.2624e-05 | 6.2624e-05 | 0.0 | 0.00 Modify | 0.13867 | 0.13867 | 0.13867 | 0.0 | 1.02 Other | | 0.02048 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5535.00 ave 5535 max 5535 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 = 175.29000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.563327081847, Press = -0.982630059739358 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8203.317 -8203.317 -8277.7718 -8277.7718 288.14769 288.14769 22203.521 22203.521 2703.687 2703.687 83000 -8207.7102 -8207.7102 -8279.0889 -8279.0889 276.24281 276.24281 22224.631 22224.631 -244.88778 -244.88778 Loop time of 13.553 on 1 procs for 1000 steps with 2000 atoms Performance: 6.375 ns/day, 3.765 hours/ns, 73.785 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 | 13.353 | 13.353 | 13.353 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040325 | 0.040325 | 0.040325 | 0.0 | 0.30 Output | 6.0706e-05 | 6.0706e-05 | 6.0706e-05 | 0.0 | 0.00 Modify | 0.13877 | 0.13877 | 0.13877 | 0.0 | 1.02 Other | | 0.0205 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5532.00 ave 5532 max 5532 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: 351516.0 ave 351516 max 351516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351516 Ave neighs/atom = 175.75800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.581424246283, Press = -0.105414788753621 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8207.7102 -8207.7102 -8279.0889 -8279.0889 276.24281 276.24281 22224.631 22224.631 -244.88778 -244.88778 84000 -8201.2365 -8201.2365 -8275.7353 -8275.7353 288.31814 288.31814 22216.784 22216.784 1804.9744 1804.9744 Loop time of 13.5367 on 1 procs for 1000 steps with 2000 atoms Performance: 6.383 ns/day, 3.760 hours/ns, 73.873 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 | 13.337 | 13.337 | 13.337 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040461 | 0.040461 | 0.040461 | 0.0 | 0.30 Output | 7.6346e-05 | 7.6346e-05 | 7.6346e-05 | 0.0 | 0.00 Modify | 0.1387 | 0.1387 | 0.1387 | 0.0 | 1.02 Other | | 0.02056 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5540.00 ave 5540 max 5540 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: 350796.0 ave 350796 max 350796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350796 Ave neighs/atom = 175.39800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.600298785011, Press = 0.34620992121529 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8201.2365 -8201.2365 -8275.7353 -8275.7353 288.31814 288.31814 22216.784 22216.784 1804.9744 1804.9744 85000 -8207.4 -8207.4 -8277.713 -8277.713 272.11877 272.11877 22242.625 22242.625 -1489.0374 -1489.0374 Loop time of 13.5526 on 1 procs for 1000 steps with 2000 atoms Performance: 6.375 ns/day, 3.765 hours/ns, 73.786 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 | 13.353 | 13.353 | 13.353 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040546 | 0.040546 | 0.040546 | 0.0 | 0.30 Output | 6.2714e-05 | 6.2714e-05 | 6.2714e-05 | 0.0 | 0.00 Modify | 0.13878 | 0.13878 | 0.13878 | 0.0 | 1.02 Other | | 0.02047 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5520.00 ave 5520 max 5520 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: 351168.0 ave 351168 max 351168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351168 Ave neighs/atom = 175.58400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.619921483605, Press = -0.60465396553845 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8207.4 -8207.4 -8277.713 -8277.713 272.11877 272.11877 22242.625 22242.625 -1489.0374 -1489.0374 86000 -8205.4007 -8205.4007 -8276.9966 -8276.9966 277.08354 277.08354 22215.659 22215.659 1143.6647 1143.6647 Loop time of 13.5412 on 1 procs for 1000 steps with 2000 atoms Performance: 6.381 ns/day, 3.761 hours/ns, 73.849 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 | 13.342 | 13.342 | 13.342 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040506 | 0.040506 | 0.040506 | 0.0 | 0.30 Output | 6.1042e-05 | 6.1042e-05 | 6.1042e-05 | 0.0 | 0.00 Modify | 0.13853 | 0.13853 | 0.13853 | 0.0 | 1.02 Other | | 0.02039 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5534.00 ave 5534 max 5534 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 = 175.28700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.614138912719, Press = -0.682381716361538 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8205.4007 -8205.4007 -8276.9966 -8276.9966 277.08354 277.08354 22215.659 22215.659 1143.6647 1143.6647 87000 -8207.4832 -8207.4832 -8277.0058 -8277.0058 269.05961 269.05961 22251.573 22251.573 -1541.0641 -1541.0641 Loop time of 13.536 on 1 procs for 1000 steps with 2000 atoms Performance: 6.383 ns/day, 3.760 hours/ns, 73.877 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 | 13.336 | 13.336 | 13.336 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040557 | 0.040557 | 0.040557 | 0.0 | 0.30 Output | 6.2067e-05 | 6.2067e-05 | 6.2067e-05 | 0.0 | 0.00 Modify | 0.13867 | 0.13867 | 0.13867 | 0.0 | 1.02 Other | | 0.02047 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5527.00 ave 5527 max 5527 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: 350986.0 ave 350986 max 350986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350986 Ave neighs/atom = 175.49300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.593601710553, Press = -0.442518749991572 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8207.4832 -8207.4832 -8277.0058 -8277.0058 269.05961 269.05961 22251.573 22251.573 -1541.0641 -1541.0641 88000 -8209.0124 -8209.0124 -8277.5168 -8277.5168 265.11939 265.11939 22250.51 22250.51 -1458.2116 -1458.2116 Loop time of 13.5286 on 1 procs for 1000 steps with 2000 atoms Performance: 6.386 ns/day, 3.758 hours/ns, 73.918 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 | 13.329 | 13.329 | 13.329 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040518 | 0.040518 | 0.040518 | 0.0 | 0.30 Output | 7.6207e-05 | 7.6207e-05 | 7.6207e-05 | 0.0 | 0.00 Modify | 0.13862 | 0.13862 | 0.13862 | 0.0 | 1.02 Other | | 0.02045 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5526.00 ave 5526 max 5526 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 = 175.25700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.593839494153, Press = -1.08582886379554 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8209.0124 -8209.0124 -8277.5168 -8277.5168 265.11939 265.11939 22250.51 22250.51 -1458.2116 -1458.2116 89000 -8207.8073 -8207.8073 -8277.9305 -8277.9305 271.38413 271.38413 22218.047 22218.047 903.07498 903.07498 Loop time of 13.5423 on 1 procs for 1000 steps with 2000 atoms Performance: 6.380 ns/day, 3.762 hours/ns, 73.843 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 | 13.343 | 13.343 | 13.343 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040403 | 0.040403 | 0.040403 | 0.0 | 0.30 Output | 6.2501e-05 | 6.2501e-05 | 6.2501e-05 | 0.0 | 0.00 Modify | 0.13867 | 0.13867 | 0.13867 | 0.0 | 1.02 Other | | 0.02046 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5520.00 ave 5520 max 5520 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: 350632.0 ave 350632 max 350632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350632 Ave neighs/atom = 175.31600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.582448269734, Press = -0.649857363068059 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8207.8073 -8207.8073 -8277.9305 -8277.9305 271.38413 271.38413 22218.047 22218.047 903.07498 903.07498 90000 -8208.0622 -8208.0622 -8279.6746 -8279.6746 277.14741 277.14741 22223.748 22223.748 -359.08461 -359.08461 Loop time of 13.5397 on 1 procs for 1000 steps with 2000 atoms Performance: 6.381 ns/day, 3.761 hours/ns, 73.857 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 | 13.34 | 13.34 | 13.34 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040465 | 0.040465 | 0.040465 | 0.0 | 0.30 Output | 6.2081e-05 | 6.2081e-05 | 6.2081e-05 | 0.0 | 0.00 Modify | 0.13864 | 0.13864 | 0.13864 | 0.0 | 1.02 Other | | 0.02046 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5524.00 ave 5524 max 5524 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: 350940.0 ave 350940 max 350940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350940 Ave neighs/atom = 175.47000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.543615429721, Press = -0.611402225906457 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8208.0622 -8208.0622 -8279.6746 -8279.6746 277.14741 277.14741 22223.748 22223.748 -359.08461 -359.08461 91000 -8207.3449 -8207.3449 -8277.2248 -8277.2248 270.44222 270.44222 22209.853 22209.853 1269.6281 1269.6281 Loop time of 13.5499 on 1 procs for 1000 steps with 2000 atoms Performance: 6.376 ns/day, 3.764 hours/ns, 73.801 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 | 13.35 | 13.35 | 13.35 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040374 | 0.040374 | 0.040374 | 0.0 | 0.30 Output | 6.1929e-05 | 6.1929e-05 | 6.1929e-05 | 0.0 | 0.00 Modify | 0.13881 | 0.13881 | 0.13881 | 0.0 | 1.02 Other | | 0.02039 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5526.00 ave 5526 max 5526 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 = 175.60300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.52319109439, Press = -0.663698258039752 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8207.3449 -8207.3449 -8277.2248 -8277.2248 270.44222 270.44222 22209.853 22209.853 1269.6281 1269.6281 92000 -8207.7832 -8207.7832 -8277.8348 -8277.8348 271.10707 271.10707 22187.954 22187.954 3329.1763 3329.1763 Loop time of 13.5522 on 1 procs for 1000 steps with 2000 atoms Performance: 6.375 ns/day, 3.765 hours/ns, 73.789 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 | 13.352 | 13.352 | 13.352 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040562 | 0.040562 | 0.040562 | 0.0 | 0.30 Output | 6.2473e-05 | 6.2473e-05 | 6.2473e-05 | 0.0 | 0.00 Modify | 0.13877 | 0.13877 | 0.13877 | 0.0 | 1.02 Other | | 0.02041 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5509.00 ave 5509 max 5509 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: 351478.0 ave 351478 max 351478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351478 Ave neighs/atom = 175.73900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.495545738276, Press = -0.8019679205811 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8207.7832 -8207.7832 -8277.8348 -8277.8348 271.10707 271.10707 22187.954 22187.954 3329.1763 3329.1763 93000 -8206.1621 -8206.1621 -8277.464 -8277.464 275.94602 275.94602 22239.704 22239.704 -603.58178 -603.58178 Loop time of 13.5512 on 1 procs for 1000 steps with 2000 atoms Performance: 6.376 ns/day, 3.764 hours/ns, 73.794 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 | 13.351 | 13.351 | 13.351 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040602 | 0.040602 | 0.040602 | 0.0 | 0.30 Output | 8.136e-05 | 8.136e-05 | 8.136e-05 | 0.0 | 0.00 Modify | 0.13863 | 0.13863 | 0.13863 | 0.0 | 1.02 Other | | 0.02046 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5519.00 ave 5519 max 5519 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: 351810.0 ave 351810 max 351810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351810 Ave neighs/atom = 175.90500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.505685221739, Press = -0.185241795632991 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8206.1621 -8206.1621 -8277.464 -8277.464 275.94602 275.94602 22239.704 22239.704 -603.58178 -603.58178 94000 -8207.671 -8207.671 -8279.3575 -8279.3575 277.43402 277.43402 22248.607 22248.607 -2139.2035 -2139.2035 Loop time of 13.5312 on 1 procs for 1000 steps with 2000 atoms Performance: 6.385 ns/day, 3.759 hours/ns, 73.903 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 | 13.332 | 13.332 | 13.332 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040345 | 0.040345 | 0.040345 | 0.0 | 0.30 Output | 6.2596e-05 | 6.2596e-05 | 6.2596e-05 | 0.0 | 0.00 Modify | 0.13891 | 0.13891 | 0.13891 | 0.0 | 1.03 Other | | 0.02039 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5532.00 ave 5532 max 5532 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: 350790.0 ave 350790 max 350790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350790 Ave neighs/atom = 175.39500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.490433621203, Press = -1.53427968201125 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8207.671 -8207.671 -8279.3575 -8279.3575 277.43402 277.43402 22248.607 22248.607 -2139.2035 -2139.2035 95000 -8210.3254 -8210.3254 -8279.7675 -8279.7675 268.74826 268.74826 22172.611 22172.611 3978.8809 3978.8809 Loop time of 13.5336 on 1 procs for 1000 steps with 2000 atoms Performance: 6.384 ns/day, 3.759 hours/ns, 73.890 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 | 13.334 | 13.334 | 13.334 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04048 | 0.04048 | 0.04048 | 0.0 | 0.30 Output | 6.0974e-05 | 6.0974e-05 | 6.0974e-05 | 0.0 | 0.00 Modify | 0.13839 | 0.13839 | 0.13839 | 0.0 | 1.02 Other | | 0.02039 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5526.00 ave 5526 max 5526 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: 350710.0 ave 350710 max 350710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350710 Ave neighs/atom = 175.35500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.483959314744, Press = -0.852768178724607 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8210.3254 -8210.3254 -8279.7675 -8279.7675 268.74826 268.74826 22172.611 22172.611 3978.8809 3978.8809 96000 -8205.4113 -8205.4113 -8277.153 -8277.153 277.64753 277.64753 22240.164 22240.164 -571.47756 -571.47756 Loop time of 13.5515 on 1 procs for 1000 steps with 2000 atoms Performance: 6.376 ns/day, 3.764 hours/ns, 73.792 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 | 13.352 | 13.352 | 13.352 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040726 | 0.040726 | 0.040726 | 0.0 | 0.30 Output | 6.2696e-05 | 6.2696e-05 | 6.2696e-05 | 0.0 | 0.00 Modify | 0.1384 | 0.1384 | 0.1384 | 0.0 | 1.02 Other | | 0.02044 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5515.00 ave 5515 max 5515 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: 352112.0 ave 352112 max 352112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352112 Ave neighs/atom = 176.05600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.468078704877, Press = 0.459660545978013 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8205.4113 -8205.4113 -8277.153 -8277.153 277.64753 277.64753 22240.164 22240.164 -571.47756 -571.47756 97000 -8207.9299 -8207.9299 -8278.4096 -8278.4096 272.76361 272.76361 22256.52 22256.52 -2421.7337 -2421.7337 Loop time of 13.5446 on 1 procs for 1000 steps with 2000 atoms Performance: 6.379 ns/day, 3.762 hours/ns, 73.830 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 | 13.345 | 13.345 | 13.345 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040473 | 0.040473 | 0.040473 | 0.0 | 0.30 Output | 8.4443e-05 | 8.4443e-05 | 8.4443e-05 | 0.0 | 0.00 Modify | 0.1387 | 0.1387 | 0.1387 | 0.0 | 1.02 Other | | 0.02051 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5526.00 ave 5526 max 5526 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 = 175.35100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.443184025406, Press = -1.3343151455208 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8207.9299 -8207.9299 -8278.4096 -8278.4096 272.76361 272.76361 22256.52 22256.52 -2421.7337 -2421.7337 98000 -8206.7182 -8206.7182 -8277.401 -8277.401 273.54987 273.54987 22221.242 22221.242 758.28024 758.28024 Loop time of 13.5317 on 1 procs for 1000 steps with 2000 atoms Performance: 6.385 ns/day, 3.759 hours/ns, 73.901 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 | 13.332 | 13.332 | 13.332 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040427 | 0.040427 | 0.040427 | 0.0 | 0.30 Output | 6.0519e-05 | 6.0519e-05 | 6.0519e-05 | 0.0 | 0.00 Modify | 0.1385 | 0.1385 | 0.1385 | 0.0 | 1.02 Other | | 0.02043 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5529.00 ave 5529 max 5529 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: 350484.0 ave 350484 max 350484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350484 Ave neighs/atom = 175.24200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.41251280755, Press = -0.743083049953021 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8206.7182 -8206.7182 -8277.401 -8277.401 273.54987 273.54987 22221.242 22221.242 758.28024 758.28024 99000 -8209.3439 -8209.3439 -8277.8703 -8277.8703 265.20434 265.20434 22244.26 22244.26 -801.33461 -801.33461 Loop time of 13.5237 on 1 procs for 1000 steps with 2000 atoms Performance: 6.389 ns/day, 3.757 hours/ns, 73.944 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 | 13.324 | 13.324 | 13.324 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040444 | 0.040444 | 0.040444 | 0.0 | 0.30 Output | 5.7227e-05 | 5.7227e-05 | 5.7227e-05 | 0.0 | 0.00 Modify | 0.13859 | 0.13859 | 0.13859 | 0.0 | 1.02 Other | | 0.02037 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5530.00 ave 5530 max 5530 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 = 175.46800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.398655518254, Press = -0.659170003232804 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8209.3439 -8209.3439 -8277.8703 -8277.8703 265.20434 265.20434 22244.26 22244.26 -801.33461 -801.33461 100000 -8207.4067 -8207.4067 -8277.0842 -8277.0842 269.65918 269.65918 22239.144 22239.144 -937.98832 -937.98832 Loop time of 13.5221 on 1 procs for 1000 steps with 2000 atoms Performance: 6.390 ns/day, 3.756 hours/ns, 73.953 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 | 13.323 | 13.323 | 13.323 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040399 | 0.040399 | 0.040399 | 0.0 | 0.30 Output | 6.1725e-05 | 6.1725e-05 | 6.1725e-05 | 0.0 | 0.00 Modify | 0.13844 | 0.13844 | 0.13844 | 0.0 | 1.02 Other | | 0.02036 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518.00 ave 5518 max 5518 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: 350924.0 ave 350924 max 350924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350924 Ave neighs/atom = 175.46200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.413563462954, Press = -0.23843043263533 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8207.4067 -8207.4067 -8277.0842 -8277.0842 269.65918 269.65918 22239.144 22239.144 -937.98832 -937.98832 101000 -8205.5066 -8205.5066 -8275.9441 -8275.9441 272.60037 272.60037 22261.182 22261.182 -1545.8115 -1545.8115 Loop time of 13.5236 on 1 procs for 1000 steps with 2000 atoms Performance: 6.389 ns/day, 3.757 hours/ns, 73.945 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 | 13.324 | 13.324 | 13.324 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04058 | 0.04058 | 0.04058 | 0.0 | 0.30 Output | 7.1575e-05 | 7.1575e-05 | 7.1575e-05 | 0.0 | 0.00 Modify | 0.13837 | 0.13837 | 0.13837 | 0.0 | 1.02 Other | | 0.02042 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518.00 ave 5518 max 5518 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: 350562.0 ave 350562 max 350562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350562 Ave neighs/atom = 175.28100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.42533141505, Press = -0.498640644807615 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8205.5066 -8205.5066 -8275.9441 -8275.9441 272.60037 272.60037 22261.182 22261.182 -1545.8115 -1545.8115 102000 -8208.2442 -8208.2442 -8277.9783 -8277.9783 269.87832 269.87832 22201.092 22201.092 1971.2302 1971.2302 Loop time of 13.521 on 1 procs for 1000 steps with 2000 atoms Performance: 6.390 ns/day, 3.756 hours/ns, 73.959 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 | 13.322 | 13.322 | 13.322 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040476 | 0.040476 | 0.040476 | 0.0 | 0.30 Output | 6.0269e-05 | 6.0269e-05 | 6.0269e-05 | 0.0 | 0.00 Modify | 0.13847 | 0.13847 | 0.13847 | 0.0 | 1.02 Other | | 0.02038 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501.00 ave 5501 max 5501 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: 350498.0 ave 350498 max 350498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350498 Ave neighs/atom = 175.24900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.431751582718, Press = -1.03330225666191 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8208.2442 -8208.2442 -8277.9783 -8277.9783 269.87832 269.87832 22201.092 22201.092 1971.2302 1971.2302 103000 -8205.8833 -8205.8833 -8277.6419 -8277.6419 277.71339 277.71339 22215.16 22215.16 1402.2022 1402.2022 Loop time of 13.564 on 1 procs for 1000 steps with 2000 atoms Performance: 6.370 ns/day, 3.768 hours/ns, 73.724 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 | 13.365 | 13.365 | 13.365 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04048 | 0.04048 | 0.04048 | 0.0 | 0.30 Output | 6.1046e-05 | 6.1046e-05 | 6.1046e-05 | 0.0 | 0.00 Modify | 0.13842 | 0.13842 | 0.13842 | 0.0 | 1.02 Other | | 0.02041 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5542.00 ave 5542 max 5542 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: 351506.0 ave 351506 max 351506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351506 Ave neighs/atom = 175.75300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.405252015287, Press = -0.400572902837651 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8205.8833 -8205.8833 -8277.6419 -8277.6419 277.71339 277.71339 22215.16 22215.16 1402.2022 1402.2022 104000 -8208.0913 -8208.0913 -8276.7117 -8276.7117 265.56834 265.56834 22253.209 22253.209 -1513.1444 -1513.1444 Loop time of 13.526 on 1 procs for 1000 steps with 2000 atoms Performance: 6.388 ns/day, 3.757 hours/ns, 73.931 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 | 13.327 | 13.327 | 13.327 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040388 | 0.040388 | 0.040388 | 0.0 | 0.30 Output | 5.9574e-05 | 5.9574e-05 | 5.9574e-05 | 0.0 | 0.00 Modify | 0.13835 | 0.13835 | 0.13835 | 0.0 | 1.02 Other | | 0.02036 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5512.00 ave 5512 max 5512 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: 351362.0 ave 351362 max 351362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351362 Ave neighs/atom = 175.68100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.404600006358, Press = 0.0933994995823877 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8208.0913 -8208.0913 -8276.7117 -8276.7117 265.56834 265.56834 22253.209 22253.209 -1513.1444 -1513.1444 105000 -8203.9844 -8203.9844 -8274.9488 -8274.9488 274.63989 274.63989 22267.684 22267.684 -2169.3351 -2169.3351 Loop time of 13.5262 on 1 procs for 1000 steps with 2000 atoms Performance: 6.388 ns/day, 3.757 hours/ns, 73.931 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 | 13.327 | 13.327 | 13.327 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040408 | 0.040408 | 0.040408 | 0.0 | 0.30 Output | 6.1117e-05 | 6.1117e-05 | 6.1117e-05 | 0.0 | 0.00 Modify | 0.13859 | 0.13859 | 0.13859 | 0.0 | 1.02 Other | | 0.02035 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5524.00 ave 5524 max 5524 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 = 175.29000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.421623595299, Press = -1.70635708977179 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8203.9844 -8203.9844 -8274.9488 -8274.9488 274.63989 274.63989 22267.684 22267.684 -2169.3351 -2169.3351 106000 -8205.3115 -8205.3115 -8277.9136 -8277.9136 280.97752 280.97752 22203.493 22203.493 2140.5464 2140.5464 Loop time of 13.5337 on 1 procs for 1000 steps with 2000 atoms Performance: 6.384 ns/day, 3.759 hours/ns, 73.890 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 | 13.334 | 13.334 | 13.334 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040521 | 0.040521 | 0.040521 | 0.0 | 0.30 Output | 8.0611e-05 | 8.0611e-05 | 8.0611e-05 | 0.0 | 0.00 Modify | 0.13839 | 0.13839 | 0.13839 | 0.0 | 1.02 Other | | 0.02042 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5533.00 ave 5533 max 5533 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: 350294.0 ave 350294 max 350294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350294 Ave neighs/atom = 175.14700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.418146814886, Press = -0.175398842999293 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8205.3115 -8205.3115 -8277.9136 -8277.9136 280.97752 280.97752 22203.493 22203.493 2140.5464 2140.5464 107000 -8211.0408 -8211.0408 -8278.5855 -8278.5855 261.40484 261.40484 22239.926 22239.926 -1316.4325 -1316.4325 Loop time of 13.5395 on 1 procs for 1000 steps with 2000 atoms Performance: 6.381 ns/day, 3.761 hours/ns, 73.858 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.34 | 13.34 | 13.34 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040663 | 0.040663 | 0.040663 | 0.0 | 0.30 Output | 6.3547e-05 | 6.3547e-05 | 6.3547e-05 | 0.0 | 0.00 Modify | 0.13862 | 0.13862 | 0.13862 | 0.0 | 1.02 Other | | 0.02055 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5556.00 ave 5556 max 5556 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: 351470.0 ave 351470 max 351470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351470 Ave neighs/atom = 175.73500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.397260504817, Press = 0.0683753066465414 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8211.0408 -8211.0408 -8278.5855 -8278.5855 261.40484 261.40484 22239.926 22239.926 -1316.4325 -1316.4325 108000 -8206.0558 -8206.0558 -8278.3687 -8278.3687 279.85864 279.85864 22260.338 22260.338 -2835.4384 -2835.4384 Loop time of 13.5351 on 1 procs for 1000 steps with 2000 atoms Performance: 6.383 ns/day, 3.760 hours/ns, 73.882 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 | 13.336 | 13.336 | 13.336 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040388 | 0.040388 | 0.040388 | 0.0 | 0.30 Output | 6.0645e-05 | 6.0645e-05 | 6.0645e-05 | 0.0 | 0.00 Modify | 0.13796 | 0.13796 | 0.13796 | 0.0 | 1.02 Other | | 0.02047 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5541.00 ave 5541 max 5541 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: 350688.0 ave 350688 max 350688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350688 Ave neighs/atom = 175.34400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.385086547323, Press = -1.03859188057616 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8206.0558 -8206.0558 -8278.3687 -8278.3687 279.85864 279.85864 22260.338 22260.338 -2835.4384 -2835.4384 109000 -8207.5027 -8207.5027 -8277.5384 -8277.5384 271.04551 271.04551 22205.839 22205.839 1963.0845 1963.0845 Loop time of 13.5237 on 1 procs for 1000 steps with 2000 atoms Performance: 6.389 ns/day, 3.757 hours/ns, 73.944 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 | 13.325 | 13.325 | 13.325 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040412 | 0.040412 | 0.040412 | 0.0 | 0.30 Output | 6.2431e-05 | 6.2431e-05 | 6.2431e-05 | 0.0 | 0.00 Modify | 0.13797 | 0.13797 | 0.13797 | 0.0 | 1.02 Other | | 0.02042 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5515.00 ave 5515 max 5515 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: 350772.0 ave 350772 max 350772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350772 Ave neighs/atom = 175.38600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.370032203528, Press = -0.324767709996152 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8207.5027 -8207.5027 -8277.5384 -8277.5384 271.04551 271.04551 22205.839 22205.839 1963.0845 1963.0845 110000 -8209.4846 -8209.4846 -8278.8053 -8278.8053 268.27796 268.27796 22229.106 22229.106 -227.5419 -227.5419 Loop time of 13.5517 on 1 procs for 1000 steps with 2000 atoms Performance: 6.376 ns/day, 3.764 hours/ns, 73.791 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 | 13.353 | 13.353 | 13.353 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040376 | 0.040376 | 0.040376 | 0.0 | 0.30 Output | 8.4669e-05 | 8.4669e-05 | 8.4669e-05 | 0.0 | 0.00 Modify | 0.13818 | 0.13818 | 0.13818 | 0.0 | 1.02 Other | | 0.02053 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5526.00 ave 5526 max 5526 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: 351546.0 ave 351546 max 351546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351546 Ave neighs/atom = 175.77300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.36701272882, Press = -0.116133661872756 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8209.4846 -8209.4846 -8278.8053 -8278.8053 268.27796 268.27796 22229.106 22229.106 -227.5419 -227.5419 111000 -8206.6419 -8206.6419 -8277.9836 -8277.9836 276.09966 276.09966 22236.828 22236.828 -277.1027 -277.1027 Loop time of 13.5219 on 1 procs for 1000 steps with 2000 atoms Performance: 6.390 ns/day, 3.756 hours/ns, 73.954 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 | 13.323 | 13.323 | 13.323 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04036 | 0.04036 | 0.04036 | 0.0 | 0.30 Output | 6.0912e-05 | 6.0912e-05 | 6.0912e-05 | 0.0 | 0.00 Modify | 0.13819 | 0.13819 | 0.13819 | 0.0 | 1.02 Other | | 0.02051 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5521.00 ave 5521 max 5521 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: 350784.0 ave 350784 max 350784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350784 Ave neighs/atom = 175.39200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.357132431975, Press = -0.481605741201469 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8206.6419 -8206.6419 -8277.9836 -8277.9836 276.09966 276.09966 22236.828 22236.828 -277.1027 -277.1027 112000 -8210.1276 -8210.1276 -8278.4092 -8278.4092 264.25686 264.25686 22243.925 22243.925 -1557.1954 -1557.1954 Loop time of 13.534 on 1 procs for 1000 steps with 2000 atoms Performance: 6.384 ns/day, 3.759 hours/ns, 73.888 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 | 13.335 | 13.335 | 13.335 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040492 | 0.040492 | 0.040492 | 0.0 | 0.30 Output | 6.1251e-05 | 6.1251e-05 | 6.1251e-05 | 0.0 | 0.00 Modify | 0.13825 | 0.13825 | 0.13825 | 0.0 | 1.02 Other | | 0.02041 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5515.00 ave 5515 max 5515 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 = 175.53300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.338089506986, Press = -0.374415430064513 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8210.1276 -8210.1276 -8278.4092 -8278.4092 264.25686 264.25686 22243.925 22243.925 -1557.1954 -1557.1954 113000 -8206.8068 -8206.8068 -8278.4054 -8278.4054 277.0939 277.0939 22200.739 22200.739 2483.6028 2483.6028 Loop time of 13.5328 on 1 procs for 1000 steps with 2000 atoms Performance: 6.385 ns/day, 3.759 hours/ns, 73.895 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 | 13.334 | 13.334 | 13.334 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040418 | 0.040418 | 0.040418 | 0.0 | 0.30 Output | 6.1029e-05 | 6.1029e-05 | 6.1029e-05 | 0.0 | 0.00 Modify | 0.13824 | 0.13824 | 0.13824 | 0.0 | 1.02 Other | | 0.02041 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5530.00 ave 5530 max 5530 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: 350794.0 ave 350794 max 350794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350794 Ave neighs/atom = 175.39700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.330808262903, Press = -0.552690919849501 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8206.8068 -8206.8068 -8278.4054 -8278.4054 277.0939 277.0939 22200.739 22200.739 2483.6028 2483.6028 114000 -8207.056 -8207.056 -8280.2229 -8280.2229 283.16325 283.16325 22223.178 22223.178 -62.688905 -62.688905 Loop time of 13.5411 on 1 procs for 1000 steps with 2000 atoms Performance: 6.381 ns/day, 3.761 hours/ns, 73.850 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 | 13.342 | 13.342 | 13.342 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040605 | 0.040605 | 0.040605 | 0.0 | 0.30 Output | 5.9897e-05 | 5.9897e-05 | 5.9897e-05 | 0.0 | 0.00 Modify | 0.13789 | 0.13789 | 0.13789 | 0.0 | 1.02 Other | | 0.02045 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5523.00 ave 5523 max 5523 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: 351548.0 ave 351548 max 351548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351548 Ave neighs/atom = 175.77400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.319193190189, Press = 0.339279612107745 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8207.056 -8207.056 -8280.2229 -8280.2229 283.16325 283.16325 22223.178 22223.178 -62.688905 -62.688905 115000 -8209.4706 -8209.4706 -8279.3176 -8279.3176 270.31505 270.31505 22242.116 22242.116 -1575.5542 -1575.5542 Loop time of 13.5471 on 1 procs for 1000 steps with 2000 atoms Performance: 6.378 ns/day, 3.763 hours/ns, 73.817 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 | 13.348 | 13.348 | 13.348 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040669 | 0.040669 | 0.040669 | 0.0 | 0.30 Output | 8.1877e-05 | 8.1877e-05 | 8.1877e-05 | 0.0 | 0.00 Modify | 0.13811 | 0.13811 | 0.13811 | 0.0 | 1.02 Other | | 0.02045 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5513.00 ave 5513 max 5513 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: 351254.0 ave 351254 max 351254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351254 Ave neighs/atom = 175.62700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.328028478379, Press = -0.680891826283957 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8209.4706 -8209.4706 -8279.3176 -8279.3176 270.31505 270.31505 22242.116 22242.116 -1575.5542 -1575.5542 116000 -8206.7194 -8206.7194 -8278.3062 -8278.3062 277.04825 277.04825 22226.684 22226.684 116.60748 116.60748 Loop time of 13.5216 on 1 procs for 1000 steps with 2000 atoms Performance: 6.390 ns/day, 3.756 hours/ns, 73.956 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 | 13.322 | 13.322 | 13.322 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040847 | 0.040847 | 0.040847 | 0.0 | 0.30 Output | 5.9829e-05 | 5.9829e-05 | 5.9829e-05 | 0.0 | 0.00 Modify | 0.13826 | 0.13826 | 0.13826 | 0.0 | 1.02 Other | | 0.02042 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5521.00 ave 5521 max 5521 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: 350550.0 ave 350550 max 350550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350550 Ave neighs/atom = 175.27500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.317875785596, Press = -0.334084024757475 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8206.7194 -8206.7194 -8278.3062 -8278.3062 277.04825 277.04825 22226.684 22226.684 116.60748 116.60748 117000 -8209.0774 -8209.0774 -8277.9942 -8277.9942 266.71502 266.71502 22216.759 22216.759 472.09253 472.09253 Loop time of 13.5359 on 1 procs for 1000 steps with 2000 atoms Performance: 6.383 ns/day, 3.760 hours/ns, 73.878 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 | 13.336 | 13.336 | 13.336 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040673 | 0.040673 | 0.040673 | 0.0 | 0.30 Output | 6.1686e-05 | 6.1686e-05 | 6.1686e-05 | 0.0 | 0.00 Modify | 0.13829 | 0.13829 | 0.13829 | 0.0 | 1.02 Other | | 0.02042 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5531.00 ave 5531 max 5531 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: 351216.0 ave 351216 max 351216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351216 Ave neighs/atom = 175.60800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.295948824172, Press = -0.217656227735272 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8209.0774 -8209.0774 -8277.9942 -8277.9942 266.71502 266.71502 22216.759 22216.759 472.09253 472.09253 118000 -8204.1155 -8204.1155 -8276.0855 -8276.0855 278.53134 278.53134 22230.124 22230.124 727.55927 727.55927 Loop time of 13.536 on 1 procs for 1000 steps with 2000 atoms Performance: 6.383 ns/day, 3.760 hours/ns, 73.877 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 | 13.337 | 13.337 | 13.337 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040378 | 0.040378 | 0.040378 | 0.0 | 0.30 Output | 6.0709e-05 | 6.0709e-05 | 6.0709e-05 | 0.0 | 0.00 Modify | 0.13802 | 0.13802 | 0.13802 | 0.0 | 1.02 Other | | 0.02043 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5530.00 ave 5530 max 5530 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 = 175.52100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.31094483388, Press = -0.608504657638798 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8204.1155 -8204.1155 -8276.0855 -8276.0855 278.53134 278.53134 22230.124 22230.124 727.55927 727.55927 119000 -8206.9288 -8206.9288 -8279.0113 -8279.0113 278.96675 278.96675 22234.896 22234.896 -769.90352 -769.90352 Loop time of 13.5271 on 1 procs for 1000 steps with 2000 atoms Performance: 6.387 ns/day, 3.758 hours/ns, 73.926 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 | 13.328 | 13.328 | 13.328 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040557 | 0.040557 | 0.040557 | 0.0 | 0.30 Output | 8.2511e-05 | 8.2511e-05 | 8.2511e-05 | 0.0 | 0.00 Modify | 0.13814 | 0.13814 | 0.13814 | 0.0 | 1.02 Other | | 0.02047 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5522.00 ave 5522 max 5522 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 = 175.46800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.320686253462, Press = -0.410736481866128 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8206.9288 -8206.9288 -8279.0113 -8279.0113 278.96675 278.96675 22234.896 22234.896 -769.90352 -769.90352 120000 -8207.4118 -8207.4118 -8276.5126 -8276.5126 267.42733 267.42733 22225.932 22225.932 384.23309 384.23309 Loop time of 13.5548 on 1 procs for 1000 steps with 2000 atoms Performance: 6.374 ns/day, 3.765 hours/ns, 73.775 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 | 13.356 | 13.356 | 13.356 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040511 | 0.040511 | 0.040511 | 0.0 | 0.30 Output | 6.0038e-05 | 6.0038e-05 | 6.0038e-05 | 0.0 | 0.00 Modify | 0.13804 | 0.13804 | 0.13804 | 0.0 | 1.02 Other | | 0.0205 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5531.00 ave 5531 max 5531 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: 350904.0 ave 350904 max 350904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350904 Ave neighs/atom = 175.45200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.329431825863, Press = -0.549459139235174 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8207.4118 -8207.4118 -8276.5126 -8276.5126 267.42733 267.42733 22225.932 22225.932 384.23309 384.23309 121000 -8205.4402 -8205.4402 -8278.5382 -8278.5382 282.89658 282.89658 22214.713 22214.713 1058.0309 1058.0309 Loop time of 13.539 on 1 procs for 1000 steps with 2000 atoms Performance: 6.382 ns/day, 3.761 hours/ns, 73.861 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 | 13.34 | 13.34 | 13.34 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040379 | 0.040379 | 0.040379 | 0.0 | 0.30 Output | 6.4089e-05 | 6.4089e-05 | 6.4089e-05 | 0.0 | 0.00 Modify | 0.13813 | 0.13813 | 0.13813 | 0.0 | 1.02 Other | | 0.02045 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5539.00 ave 5539 max 5539 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: 351108.0 ave 351108 max 351108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351108 Ave neighs/atom = 175.55400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.325604144439, Press = -0.808966454468137 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8205.4402 -8221000 -8195.1749 -8195.1749 -8267.9346 -8267.9346 281.58752 281.58752 22310.311 22310.311 -3015.4693 -3015.4693 122000 -8193.5118 -8193.5118 -8268.5486 -8268.5486 290.40024 290.40024 22282.516 22282.516 -1588.2628 -1588.2628 Loop time of 13.4978 on 1 procs for 1000 steps with 2000 atoms Performance: 6.401 ns/day, 3.749 hours/ns, 74.086 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 | 13.298 | 13.298 | 13.298 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040544 | 0.040544 | 0.040544 | 0.0 | 0.30 Output | 5.8908e-05 | 5.8908e-05 | 5.8908e-05 | 0.0 | 0.00 Modify | 0.13796 | 0.13796 | 0.13796 | 0.0 | 1.02 Other | | 0.02134 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5516.00 ave 5516 max 5516 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: 348998.0 ave 348998 max 348998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348998 Ave neighs/atom = 174.49900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.410880952152, Press = -0.809618207692078 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8193.5118 -8193.5118 -8268.5486 -8268.5486 290.40024 290.40024 22282.516 22282.516 -1588.2628 -1588.2628 123000 -8193.4933 -8193.4933 -8267.5316 -8267.5316 286.536 286.536 22248.629 22248.629 2016.243 2016.243 Loop time of 13.5244 on 1 procs for 1000 steps with 2000 atoms Performance: 6.388 ns/day, 3.757 hours/ns, 73.940 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 | 13.324 | 13.324 | 13.324 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04068 | 0.04068 | 0.04068 | 0.0 | 0.30 Output | 5.5904e-05 | 5.5904e-05 | 5.5904e-05 | 0.0 | 0.00 Modify | 0.1383 | 0.1383 | 0.1383 | 0.0 | 1.02 Other | | 0.0214 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5514.00 ave 5514 max 5514 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: 349200.0 ave 349200 max 349200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349200 Ave neighs/atom = 174.60000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382893988307, Press = -0.789324551832771 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8193.4933 -8193.4933 -8267.5316 -8267.5316 286.536 286.536 22248.629 22248.629 2016.243 2016.243 124000 -8194.8771 -8194.8771 -8271.0486 -8271.0486 294.79163 294.79163 22227.689 22227.689 2436.0771 2436.0771 Loop time of 13.5257 on 1 procs for 1000 steps with 2000 atoms Performance: 6.388 ns/day, 3.757 hours/ns, 73.933 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 | 13.326 | 13.326 | 13.326 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04056 | 0.04056 | 0.04056 | 0.0 | 0.30 Output | 5.8331e-05 | 5.8331e-05 | 5.8331e-05 | 0.0 | 0.00 Modify | 0.138 | 0.138 | 0.138 | 0.0 | 1.02 Other | | 0.02141 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5523.00 ave 5523 max 5523 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 = 174.94800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.378929040307, Press = -0.229831355885917 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8194.8771 -8194.8771 -8271.0486 -8271.0486 294.79163 294.79163 22227.689 22227.689 2436.0771 2436.0771 125000 -8193.265 -8193.265 -8269.357 -8269.357 294.48413 294.48413 22247.187 22247.187 1266.8816 1266.8816 Loop time of 13.5257 on 1 procs for 1000 steps with 2000 atoms Performance: 6.388 ns/day, 3.757 hours/ns, 73.933 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 | 13.325 | 13.325 | 13.325 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040873 | 0.040873 | 0.040873 | 0.0 | 0.30 Output | 8.7251e-05 | 8.7251e-05 | 8.7251e-05 | 0.0 | 0.00 Modify | 0.13825 | 0.13825 | 0.13825 | 0.0 | 1.02 Other | | 0.02141 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5527.00 ave 5527 max 5527 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: 350200.0 ave 350200 max 350200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350200 Ave neighs/atom = 175.10000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.384641271736, Press = 0.158351281134246 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8193.265 -8193.265 -8269.357 -8269.357 294.48413 294.48413 22247.187 22247.187 1266.8816 1266.8816 126000 -8192.7792 -8192.7792 -8269.2574 -8269.2574 295.97874 295.97874 22259.821 22259.821 313.14144 313.14144 Loop time of 13.5284 on 1 procs for 1000 steps with 2000 atoms Performance: 6.387 ns/day, 3.758 hours/ns, 73.919 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 | 13.328 | 13.328 | 13.328 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040655 | 0.040655 | 0.040655 | 0.0 | 0.30 Output | 5.628e-05 | 5.628e-05 | 5.628e-05 | 0.0 | 0.00 Modify | 0.13796 | 0.13796 | 0.13796 | 0.0 | 1.02 Other | | 0.02132 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5531.00 ave 5531 max 5531 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: 349852.0 ave 349852 max 349852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349852 Ave neighs/atom = 174.92600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.384758823696, Press = 0.0660176647644674 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8192.7792 -8192.7792 -8269.2574 -8269.2574 295.97874 295.97874 22259.821 22259.821 313.14144 313.14144 127000 -8192.2422 -8192.2422 -8268.0397 -8268.0397 293.34426 293.34426 22270.855 22270.855 -121.18206 -121.18206 Loop time of 13.5068 on 1 procs for 1000 steps with 2000 atoms Performance: 6.397 ns/day, 3.752 hours/ns, 74.037 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 | 13.307 | 13.307 | 13.307 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040553 | 0.040553 | 0.040553 | 0.0 | 0.30 Output | 5.7587e-05 | 5.7587e-05 | 5.7587e-05 | 0.0 | 0.00 Modify | 0.13806 | 0.13806 | 0.13806 | 0.0 | 1.02 Other | | 0.02144 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5500.00 ave 5500 max 5500 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: 349792.0 ave 349792 max 349792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349792 Ave neighs/atom = 174.89600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.370192695506, Press = 0.0862773388089588 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8192.2422 -8192.2422 -8268.0397 -8268.0397 293.34426 293.34426 22270.855 22270.855 -121.18206 -121.18206 128000 -8195.2 -8195.2 -8271.3151 -8271.3151 294.57352 294.57352 22275.823 22275.823 -1807.68 -1807.68 Loop time of 13.524 on 1 procs for 1000 steps with 2000 atoms Performance: 6.389 ns/day, 3.757 hours/ns, 73.943 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 | 13.324 | 13.324 | 13.324 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040508 | 0.040508 | 0.040508 | 0.0 | 0.30 Output | 5.8352e-05 | 5.8352e-05 | 5.8352e-05 | 0.0 | 0.00 Modify | 0.13792 | 0.13792 | 0.13792 | 0.0 | 1.02 Other | | 0.02133 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5506.00 ave 5506 max 5506 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: 349278.0 ave 349278 max 349278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349278 Ave neighs/atom = 174.63900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.353227563733, Press = 0.20566267390144 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8195.2 -8195.2 -8271.3151 -8271.3151 294.57352 294.57352 22275.823 22275.823 -1807.68 -1807.68 129000 -8192.6308 -8192.6308 -8267.967 -8267.967 291.55908 291.55908 22290.516 22290.516 -1712.9437 -1712.9437 Loop time of 13.4991 on 1 procs for 1000 steps with 2000 atoms Performance: 6.400 ns/day, 3.750 hours/ns, 74.079 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 | 13.299 | 13.299 | 13.299 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040535 | 0.040535 | 0.040535 | 0.0 | 0.30 Output | 8.2321e-05 | 8.2321e-05 | 8.2321e-05 | 0.0 | 0.00 Modify | 0.13807 | 0.13807 | 0.13807 | 0.0 | 1.02 Other | | 0.02132 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511.00 ave 5511 max 5511 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: 349540.0 ave 349540 max 349540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349540 Ave neighs/atom = 174.77000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.328183535883, Press = -0.43400798270407 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8192.6308 -8192.6308 -8267.967 -8267.967 291.55908 291.55908 22290.516 22290.516 -1712.9437 -1712.9437 130000 -8195.4263 -8195.4263 -8273.062 -8273.062 300.45837 300.45837 22274.851 22274.851 -2078.3698 -2078.3698 Loop time of 13.5122 on 1 procs for 1000 steps with 2000 atoms Performance: 6.394 ns/day, 3.753 hours/ns, 74.007 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 | 13.312 | 13.312 | 13.312 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0406 | 0.0406 | 0.0406 | 0.0 | 0.30 Output | 5.8569e-05 | 5.8569e-05 | 5.8569e-05 | 0.0 | 0.00 Modify | 0.13813 | 0.13813 | 0.13813 | 0.0 | 1.02 Other | | 0.02137 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5516.00 ave 5516 max 5516 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: 349330.0 ave 349330 max 349330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349330 Ave neighs/atom = 174.66500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.322416742781, Press = -0.424813571483753 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8195.4263 -8195.4263 -8273.062 -8273.062 300.45837 300.45837 22274.851 22274.851 -2078.3698 -2078.3698 131000 -8190.5807 -8190.5807 -8267.4134 -8267.4134 297.35045 297.35045 22272.98 22272.98 298.25844 298.25844 Loop time of 13.5282 on 1 procs for 1000 steps with 2000 atoms Performance: 6.387 ns/day, 3.758 hours/ns, 73.920 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 | 13.328 | 13.328 | 13.328 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040656 | 0.040656 | 0.040656 | 0.0 | 0.30 Output | 5.7832e-05 | 5.7832e-05 | 5.7832e-05 | 0.0 | 0.00 Modify | 0.13801 | 0.13801 | 0.13801 | 0.0 | 1.02 Other | | 0.02137 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536.00 ave 5536 max 5536 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: 349240.0 ave 349240 max 349240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349240 Ave neighs/atom = 174.62000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.315173348555, Press = -0.924796147570157 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8190.5807 -8190.5807 -8267.4134 -8267.4134 297.35045 297.35045 22272.98 22272.98 298.25844 298.25844 132000 -8196.0322 -8196.0322 -8269.7732 -8269.7732 285.38535 285.38535 22268.324 22268.324 -541.41402 -541.41402 Loop time of 13.5091 on 1 procs for 1000 steps with 2000 atoms Performance: 6.396 ns/day, 3.753 hours/ns, 74.024 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 | 13.309 | 13.309 | 13.309 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040598 | 0.040598 | 0.040598 | 0.0 | 0.30 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.13797 | 0.13797 | 0.13797 | 0.0 | 1.02 Other | | 0.02139 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5531.00 ave 5531 max 5531 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: 349682.0 ave 349682 max 349682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349682 Ave neighs/atom = 174.84100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.311968781549, Press = -0.970709162261374 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8196.0322 -8196.0322 -8269.7732 -8269.7732 285.38535 285.38535 22268.324 22268.324 -541.41402 -541.41402 133000 -8192.8505 -8192.8505 -8269.0411 -8269.0411 294.8657 294.8657 22263.575 22263.575 -85.175924 -85.175924 Loop time of 13.5174 on 1 procs for 1000 steps with 2000 atoms Performance: 6.392 ns/day, 3.755 hours/ns, 73.979 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 | 13.317 | 13.317 | 13.317 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040529 | 0.040529 | 0.040529 | 0.0 | 0.30 Output | 7.6166e-05 | 7.6166e-05 | 7.6166e-05 | 0.0 | 0.00 Modify | 0.13801 | 0.13801 | 0.13801 | 0.0 | 1.02 Other | | 0.02134 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5498.00 ave 5498 max 5498 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: 349136.0 ave 349136 max 349136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349136 Ave neighs/atom = 174.56800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.324079214767, Press = -0.958612916482488 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8192.8505 -8192.8505 -8269.0411 -8269.0411 294.8657 294.8657 22263.575 22263.575 -85.175924 -85.175924 134000 -8190.0258 -8190.0258 -8269.3309 -8269.3309 306.9188 306.9188 22273.68 22273.68 -460.66613 -460.66613 Loop time of 13.505 on 1 procs for 1000 steps with 2000 atoms Performance: 6.398 ns/day, 3.751 hours/ns, 74.047 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 | 13.305 | 13.305 | 13.305 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040632 | 0.040632 | 0.040632 | 0.0 | 0.30 Output | 7.6101e-05 | 7.6101e-05 | 7.6101e-05 | 0.0 | 0.00 Modify | 0.1382 | 0.1382 | 0.1382 | 0.0 | 1.02 Other | | 0.02142 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511.00 ave 5511 max 5511 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: 349276.0 ave 349276 max 349276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349276 Ave neighs/atom = 174.63800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.330325408655, Press = -0.459029639588083 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8190.0258 -8190.0258 -8269.3309 -8269.3309 306.9188 306.9188 22273.68 22273.68 -460.66613 -460.66613 135000 -8195.0789 -8195.0789 -8269.339 -8269.339 287.3946 287.3946 22232.544 22232.544 2430.6231 2430.6231 Loop time of 13.5224 on 1 procs for 1000 steps with 2000 atoms Performance: 6.389 ns/day, 3.756 hours/ns, 73.952 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 | 13.322 | 13.322 | 13.322 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040571 | 0.040571 | 0.040571 | 0.0 | 0.30 Output | 5.525e-05 | 5.525e-05 | 5.525e-05 | 0.0 | 0.00 Modify | 0.13818 | 0.13818 | 0.13818 | 0.0 | 1.02 Other | | 0.02131 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5515.00 ave 5515 max 5515 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: 349622.0 ave 349622 max 349622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349622 Ave neighs/atom = 174.81100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.346291085331, Press = -0.462869013633755 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8195.0789 -8195.0789 -8269.339 -8269.339 287.3946 287.3946 22232.544 22232.544 2430.6231 2430.6231 136000 -8193.3293 -8193.3293 -8268.6619 -8268.6619 291.54506 291.54506 22238.161 22238.161 2599.5207 2599.5207 Loop time of 13.5214 on 1 procs for 1000 steps with 2000 atoms Performance: 6.390 ns/day, 3.756 hours/ns, 73.957 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 | 13.321 | 13.321 | 13.321 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040652 | 0.040652 | 0.040652 | 0.0 | 0.30 Output | 5.7007e-05 | 5.7007e-05 | 5.7007e-05 | 0.0 | 0.00 Modify | 0.13803 | 0.13803 | 0.13803 | 0.0 | 1.02 Other | | 0.02136 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5520.00 ave 5520 max 5520 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: 349820.0 ave 349820 max 349820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349820 Ave neighs/atom = 174.91000 Neighbor list builds = 0 Dangerous builds = 0 22265.572327314 LAMMPS calculation completed