LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 5.4305457 5.4305457 5.4305457 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.305457 54.305457 54.305457) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.305457 54.305457 54.305457) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 160151.280490546 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_533426548156_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.677 | 4.677 | 4.677 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36530.578 -36530.578 -36854.36 -36854.36 313.15 313.15 160151.28 160151.28 2159.4321 2159.4321 1000 -36161.786 -36161.786 -36485.233 -36485.233 312.82654 312.82654 158487.35 158487.35 384.67539 384.67539 Loop time of 281.042 on 1 procs for 1000 steps with 8000 atoms Performance: 0.307 ns/day, 78.067 hours/ns, 3.558 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.66 | 279.66 | 279.66 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11822 | 0.11822 | 0.11822 | 0.0 | 0.04 Output | 0.00055039 | 0.00055039 | 0.00055039 | 0.0 | 0.00 Modify | 1.1369 | 1.1369 | 1.1369 | 0.0 | 0.40 Other | | 0.1261 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36161.786 -36161.786 -36485.233 -36485.233 312.82654 312.82654 158487.35 158487.35 384.67539 384.67539 2000 -36198.066 -36198.066 -36520.791 -36520.791 312.12719 312.12719 158705.55 158705.55 177.52487 177.52487 Loop time of 284.372 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.992 hours/ns, 3.517 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.99 | 282.99 | 282.99 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11943 | 0.11943 | 0.11943 | 0.0 | 0.04 Output | 0.0002726 | 0.0002726 | 0.0002726 | 0.0 | 0.00 Modify | 1.1336 | 1.1336 | 1.1336 | 0.0 | 0.40 Other | | 0.1243 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 388754.0 ave 388754 max 388754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388754 Ave neighs/atom = 48.594250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36198.066 -36198.066 -36520.791 -36520.791 312.12719 312.12719 158705.55 158705.55 177.52487 177.52487 3000 -36172.554 -36172.554 -36497.42 -36497.42 314.19769 314.19769 158635.86 158635.86 -564.1114 -564.1114 Loop time of 265.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.326 ns/day, 73.661 hours/ns, 3.771 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.84 | 263.84 | 263.84 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11362 | 0.11362 | 0.11362 | 0.0 | 0.04 Output | 0.00042698 | 0.00042698 | 0.00042698 | 0.0 | 0.00 Modify | 1.0891 | 1.0891 | 1.0891 | 0.0 | 0.41 Other | | 0.1362 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385628.0 ave 385628 max 385628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385628 Ave neighs/atom = 48.203500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36172.554 -36172.554 -36497.42 -36497.42 314.19769 314.19769 158635.86 158635.86 -564.1114 -564.1114 4000 -36194.271 -36194.271 -36510.751 -36510.751 306.08782 306.08782 158617.15 158617.15 7.4093651 7.4093651 Loop time of 231.808 on 1 procs for 1000 steps with 8000 atoms Performance: 0.373 ns/day, 64.391 hours/ns, 4.314 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.58 | 230.58 | 230.58 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10357 | 0.10357 | 0.10357 | 0.0 | 0.04 Output | 0.00021326 | 0.00021326 | 0.00021326 | 0.0 | 0.00 Modify | 0.98467 | 0.98467 | 0.98467 | 0.0 | 0.42 Other | | 0.1359 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 388040.0 ave 388040 max 388040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388040 Ave neighs/atom = 48.505000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36194.271 -36194.271 -36510.751 -36510.751 306.08782 306.08782 158617.15 158617.15 7.4093651 7.4093651 5000 -36175.008 -36175.008 -36507.201 -36507.201 321.28491 321.28491 158616.86 158616.86 -21.825777 -21.825777 Loop time of 258.329 on 1 procs for 1000 steps with 8000 atoms Performance: 0.334 ns/day, 71.758 hours/ns, 3.871 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.91 | 256.91 | 256.91 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1297 | 0.1297 | 0.1297 | 0.0 | 0.05 Output | 0.00025077 | 0.00025077 | 0.00025077 | 0.0 | 0.00 Modify | 1.1333 | 1.1333 | 1.1333 | 0.0 | 0.44 Other | | 0.1513 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 387160.0 ave 387160 max 387160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387160 Ave neighs/atom = 48.395000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 317.244507330295, Press = 208.77266484089 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36175.008 -36175.008 -36507.201 -36507.201 321.28491 321.28491 158616.86 158616.86 -21.825777 -21.825777 6000 -36192 -36192 -36507.84 -36507.84 305.46883 305.46883 158527.16 158527.16 330.32482 330.32482 Loop time of 273.69 on 1 procs for 1000 steps with 8000 atoms Performance: 0.316 ns/day, 76.025 hours/ns, 3.654 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.21 | 272.21 | 272.21 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12349 | 0.12349 | 0.12349 | 0.0 | 0.05 Output | 0.0001711 | 0.0001711 | 0.0001711 | 0.0 | 0.00 Modify | 1.1934 | 1.1934 | 1.1934 | 0.0 | 0.44 Other | | 0.1582 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 387654.0 ave 387654 max 387654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387654 Ave neighs/atom = 48.456750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.403854649765, Press = 12.0541968470154 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36192 -36192 -36507.84 -36507.84 305.46883 305.46883 158527.16 158527.16 330.32482 330.32482 7000 -36177.123 -36177.123 -36503.78 -36503.78 315.93028 315.93028 158523.42 158523.42 244.47348 244.47348 Loop time of 176.642 on 1 procs for 1000 steps with 8000 atoms Performance: 0.489 ns/day, 49.067 hours/ns, 5.661 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.68 | 175.68 | 175.68 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076191 | 0.076191 | 0.076191 | 0.0 | 0.04 Output | 0.00013731 | 0.00013731 | 0.00013731 | 0.0 | 0.00 Modify | 0.7806 | 0.7806 | 0.7806 | 0.0 | 0.44 Other | | 0.1043 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 387806.0 ave 387806 max 387806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387806 Ave neighs/atom = 48.475750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.390291609459, Pr Press = -9.8783022001741 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36132.554 -36132.554 -36482.052 -36482.052 338.02153 338.02153 158464.38 158464.38 263.33027 263.33027 8000 -36145.837 -36145.837 -36485.574 -36485.574 328.58133 328.58133 158503.67 158503.67 -335.31889 -335.31889 Loop time of 188.262 on 1 procs for 1000 steps with 8000 atoms Performance: 0.459 ns/day, 52.295 hours/ns, 5.312 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.24 | 187.24 | 187.24 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079465 | 0.079465 | 0.079465 | 0.0 | 0.04 Output | 0.00012833 | 0.00012833 | 0.00012833 | 0.0 | 0.00 Modify | 0.83933 | 0.83933 | 0.83933 | 0.0 | 0.45 Other | | 0.1054 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 389678.0 ave 389678 max 389678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389678 Ave neighs/atom = 48.709750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.274374440221, Press = -10.6896024112417 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36145.837 -36145.837 -36485.574 -36485.574 328.58133 328.58133 158503.67 158503.67 -335.31889 -335.31889 9000 -36134.024 -36134.024 -36481.121 -36481.121 335.69893 335.69893 158583.93 158583.93 -473.37746 -473.37746 Loop time of 273.868 on 1 procs for 1000 steps with 8000 atoms Performance: 0.315 ns/day, 76.075 hours/ns, 3.651 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.34 | 272.34 | 272.34 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13647 | 0.13647 | 0.13647 | 0.0 | 0.05 Output | 0.00022403 | 0.00022403 | 0.00022403 | 0.0 | 0.00 Modify | 1.2152 | 1.2152 | 1.2152 | 0.0 | 0.44 Other | | 0.1752 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 389844.0 ave 389844 max 389844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389844 Ave neighs/atom = 48.730500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.211051041792, Press = 2.89312028608976 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36134.024 -36134.024 -36481.121 -36481.121 335.69893 335.69893 158583.93 158583.93 -473.37746 -473.37746 10000 -36146.033 -36146.033 -36489.108 -36489.108 331.80892 331.80892 158470.84 158470.84 80.780313 80.780313 Loop time of 260.683 on 1 procs for 1000 steps with 8000 atoms Performance: 0.331 ns/day, 72.412 hours/ns, 3.836 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.26 | 259.26 | 259.26 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11745 | 0.11745 | 0.11745 | 0.0 | 0.05 Output | 0.00024046 | 0.00024046 | 0.00024046 | 0.0 | 0.00 Modify | 1.1568 | 1.1568 | 1.1568 | 0.0 | 0.44 Other | | 0.1503 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 389170.0 ave 389170 max 389170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389170 Ave neighs/atom = 48.646250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.241238267713, Press = 1.3054811316074 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36146.033 -36146.033 -36489.108 -36489.108 331.80892 331.80892 158470.84 158470.84 80.780313 80.780313 11000 -36131.684 -36131.684 -36479.15 -36479.15 336.05612 336.05612 158527.06 158527.06 -315.19341 -315.19341 Loop time of 271.78 on 1 procs for 1000 steps with 8000 atoms Performance: 0.318 ns/day, 75.494 hours/ns, 3.679 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.3 | 270.3 | 270.3 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12224 | 0.12224 | 0.12224 | 0.0 | 0.04 Output | 0.00024762 | 0.00024762 | 0.00024762 | 0.0 | 0.00 Modify | 1.1969 | 1.1969 | 1.1969 | 0.0 | 0.44 Other | | 0.1573 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 389640.0 ave 389640 max 389640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389640 Ave neighs/atom = 48.705000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.286846082914, Press = 0.812920694665733 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36131.684 -36131.684 -36479.15 -36479.15 336.05612 336.05612 158527.06 158527.06 -315.19341 -315.19341 12000 -36143.378 -36143.378 -36489.483 -36489.483 334.73975 334.73975 158453.25 158453.25 164.50849 164.50849 Loop time of 201.835 on 1 procs for 1000 steps with 8000 atoms Performance: 0.428 ns/day, 56.065 hours/ns, 4.955 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.7 | 200.7 | 200.7 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087815 | 0.087815 | 0.087815 | 0.0 | 0.04 Output | 0.00015456 | 0.00015456 | 0.00015456 | 0.0 | 0.00 Modify | 0.91261 | 0.91261 | 0.91261 | 0.0 | 0.45 Other | | 0.1385 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 389906.0 ave 389906 max 389906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389906 Ave neighs/atom = 48.738250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.336719935698, Press = 0.261331970455622 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36143.378 -36143.378 -36489.483 -36489.483 334.73975 334.73975 158453.25 158453.25 164.50849 164.50849 13000 -36135.994 -36135.994 -36480.808 -36480.808 333.49062 333.49062 158569.66 158569.66 -609.16344 -609.16344 Loop time of 182.023 on 1 procs for 1000 steps with 8000 atoms Performance: 0.475 ns/day, 50.562 hours/ns, 5.494 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.05 | 181.05 | 181.05 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075347 | 0.075347 | 0.075347 | 0.0 | 0.04 Output | 0.00013999 | 0.00013999 | 0.00013999 | 0.0 | 0.00 Modify | 0.79326 | 0.79326 | 0.79326 | 0.0 | 0.44 Other | | 0.1004 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 389734.0 ave 389734 max 389734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389734 Ave neighs/atom = 48.716750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.437286463081, Press = -2.4247137831426 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36135.994 -36135.994 -36480.808 -36480.808 333.49062 333.49062 158569.66 158569.66 -609.16344 -609.16344 14000 -36145.614 -36145.614 -36485.723 -36485.723 328.94079 328.94079 158652.13 158652.13 -932.37638 -932.37638 Loop time of 168.236 on 1 procs for 1000 steps with 8000 atoms Performance: 0.514 ns/day, 46.732 hours/ns, 5.944 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.33 | 167.33 | 167.33 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067892 | 0.067892 | 0.067892 | 0.0 | 0.04 Output | 0.00019913 | 0.00019913 | 0.00019913 | 0.0 | 0.00 Modify | 0.73659 | 0.73659 | 0.73659 | 0.0 | 0.44 Other | | 0.1019 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 389656.0 ave 389656 max 389656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389656 Ave neighs/atom = 48.707000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.429443611171, Press = -1.19176442784172 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36145.614 -36145.614 -36485.723 -36485.723 328.94079 328.94079 158652.13 158652.13 -932.37638 -932.37638 15000 -36136.892 -36136.892 -36482.223 -36482.223 333.99089 333.99089 158486.77 158486.77 -197.9809 -197.9809 Loop time of 297.598 on 1 procs for 1000 steps with 8000 atoms Performance: 0.290 ns/day, 82.666 hours/ns, 3.360 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 296.09 | 296.09 | 296.09 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11358 | 0.11358 | 0.11358 | 0.0 | 0.04 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 1.2272 | 1.2272 | 1.2272 | 0.0 | 0.41 Other | | 0.1639 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 389124.0 ave 389124 max 389124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389124 Ave neighs/atom = 48.640500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.264687778713, Press = 0.799027309303657 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36136.892 -36136.892 -36482.223 -36482.223 333.99089 333.99089 158486.77 158486.77 -197.9809 -197.9809 16000 -36151.008 -36151.008 -36485.095 -36485.095 323.11656 323.11656 158387.87 158387.87 501.29749 501.29749 Loop time of 283.384 on 1 procs for 1000 steps with 8000 atoms Performance: 0.305 ns/day, 78.718 hours/ns, 3.529 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 281.98 | 281.98 | 281.98 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11858 | 0.11858 | 0.11858 | 0.0 | 0.04 Output | 0.00034259 | 0.00034259 | 0.00034259 | 0.0 | 0.00 Modify | 1.1523 | 1.1523 | 1.1523 | 0.0 | 0.41 Other | | 0.128 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 390000.0 ave 390000 max 390000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390000 Ave neighs/atom = 48.750000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.196733464773, Press = 0.315390505707277 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36151.008 -36151.008 -36485.095 -36485.095 323.11656 323.11656 158387.87 158387.87 501.29749 501.29749 17000 -36135.792 -36135.792 -36480.374 -36480.374 333.26643 333.26643 158425.71 158425.71 48.076355 48.076355 Loop time of 283.408 on 1 procs for 1000 steps with 8000 atoms Performance: 0.305 ns/day, 78.725 hours/ns, 3.528 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.02 | 282.02 | 282.02 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11541 | 0.11541 | 0.11541 | 0.0 | 0.04 Output | 0.0002243 | 0.0002243 | 0.0002243 | 0.0 | 0.00 Modify | 1.1482 | 1.1482 | 1.1482 | 0.0 | 0.41 Other | | 0.1269 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 390072.0 ave 390072 max 390072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390072 Ave neighs/atom = 48.759000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.127993674821, Press = -0.498380191413928 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36135.792 -36135.792 -36480.374 -36480.374 333.26643 333.26643 158425.71 158425.71 48.076355 48.076355 18000 -36134.74 -36134.74 -36483.037 -36483.037 336.85987 336.85987 158406.54 158406.54 287.73333 287.73333 Loop time of 282.227 on 1 procs for 1000 steps with 8000 atoms Performance: 0.306 ns/day, 78.396 hours/ns, 3.543 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.83 | 280.83 | 280.83 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11731 | 0.11731 | 0.11731 | 0.0 | 0.04 Output | 0.00021391 | 0.00021391 | 0.00021391 | 0.0 | 0.00 Modify | 1.1482 | 1.1482 | 1.1482 | 0.0 | 0.41 Other | | 0.1281 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 390532.0 ave 390532 max 390532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390532 Ave neighs/atom = 48.816500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.153711807141, Press = -0.406156015846119 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36134.74 -36134.74 -36483.037 -36483.037 336.85987 336.85987 158406.54 158406.54 287.73333 287.73333 19000 -36132.768 -36132.768 -36482.622 -36482.622 338.3662 338.3662 158439.3 158439.3 133.37183 133.37183 Loop time of 285.344 on 1 procs for 1000 steps with 8000 atoms Performance: 0.303 ns/day, 79.262 hours/ns, 3.505 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 283.92 | 283.92 | 283.92 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12125 | 0.12125 | 0.12125 | 0.0 | 0.04 Output | 0.00023649 | 0.00023649 | 0.00023649 | 0.0 | 0.00 Modify | 1.1712 | 1.1712 | 1.1712 | 0.0 | 0.41 Other | | 0.1333 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6730.00 ave 6730 max 6730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 390508.0 ave 390508 max 390508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390508 Ave neighs/atom = 48.813500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.218257716052, Press = 1.06837710701848 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36132.768 -36132.768 -36482.622 -36482.622 338.3662 338.3662 158439.3 158439.3 133.37183 133.37183 20000 -36147.754 -36147.754 -36486.112 -36486.112 327.2473 327.2473 158279.18 158279.18 907.16324 907.16324 Loop time of 277.297 on 1 procs for 1000 steps with 8000 atoms Performance: 0.312 ns/day, 77.027 hours/ns, 3.606 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 275.87 | 275.87 | 275.87 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11997 | 0.11997 | 0.11997 | 0.0 | 0.04 Output | 0.00036365 | 0.00036365 | 0.00036365 | 0.0 | 0.00 Modify | 1.1658 | 1.1658 | 1.1658 | 0.0 | 0.42 Other | | 0.1439 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 389978.0 ave 389978 max 389978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389978 Ave neighs/atom = 48.747250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.216644443002, Press = 1.10411269255695 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36147.754 -36147.754 -36486.112 -36486.112 327.2473 327.2473 158279.18 158279.18 907.16324 907.16324 21000 -36139.662 -36139.662 -36480.448 -36480.448 329.59492 329.59492 158397.37 158397.37 72.793134 72.793134 Loop time of 265.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.325 ns/day, 73.878 hours/ns, 3.760 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.63 | 264.63 | 264.63 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11053 | 0.11053 | 0.11053 | 0.0 | 0.04 Output | 0.00038714 | 0.00038714 | 0.00038714 | 0.0 | 0.00 Modify | 1.0923 | 1.0923 | 1.0923 | 0.0 | 0.41 Other | | 0.1228 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 390666.0 ave 390666 max 390666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390666 Ave neighs/atom = 48.833250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.144162981868, Press = -0.531511108912213 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36139.662 -36139.662 -36480.448 -36480.448 329.59492 329.59492 158397.37 158397.37 72.793134 72.793134 22000 -36143.96 -36143.96 -36482.962 -36482.962 327.87064 327.87064 158480.61 158480.61 -200.8536 -200.8536 Loop time of 283.388 on 1 procs for 1000 steps with 8000 atoms Performance: 0.305 ns/day, 78.719 hours/ns, 3.529 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 281.99 | 281.99 | 281.99 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11687 | 0.11687 | 0.11687 | 0.0 | 0.04 Output | 0.00021308 | 0.00021308 | 0.00021308 | 0.0 | 0.00 Modify | 1.1502 | 1.1502 | 1.1502 | 0.0 | 0.41 Other | | 0.128 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6728.00 ave 6728 max 6728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 390568.0 ave 390568 max 390568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390568 Ave neighs/atom = 48.821000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.153247760708, Press = -1.18628406155347 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36143.96 -36143.96 -36482.962 -36482.962 327.87064 327.87064 158480.61 158480.61 -200.8536 -200.8536 23000 -36143.236 -36143.236 -36485.949 -36485.949 331.45885 331.45885 158612.57 158612.57 -480.3317 -480.3317 Loop time of 283.113 on 1 procs for 1000 steps with 8000 atoms Performance: 0.305 ns/day, 78.642 hours/ns, 3.532 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 281.72 | 281.72 | 281.72 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11785 | 0.11785 | 0.11785 | 0.0 | 0.04 Output | 0.00023709 | 0.00023709 | 0.00023709 | 0.0 | 0.00 Modify | 1.1511 | 1.1511 | 1.1511 | 0.0 | 0.41 Other | | 0.1272 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 389942.0 ave 389942 max 389942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389942 Ave neighs/atom = 48.742750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.158889891265, Press = -1.59479223471582 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36143.236 -36143.236 -36485.949 -36485.949 331.45885 331.45885 158612.57 158612.57 -480.3317 -480.3317 24000 -36138.419 -36138.419 -36488.469 -36488.469 338.55576 338.55576 158614.8 158614.8 -429.68279 -429.68279 Loop time of 283.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.305 ns/day, 78.622 hours/ns, 3.533 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 281.64 | 281.64 | 281.64 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11876 | 0.11876 | 0.11876 | 0.0 | 0.04 Output | 0.0002283 | 0.0002283 | 0.0002283 | 0.0 | 0.00 Modify | 1.1503 | 1.1503 | 1.1503 | 0.0 | 0.41 Other | | 0.127 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 388794.0 ave 388794 max 388794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388794 Ave neighs/atom = 48.599250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.067824358522, Press = 0.876004952031775 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36138.419 -36138.419 -36488.469 -36488.469 338.55576 338.55576 158614.8 158614.8 -429.68279 -429.68279 25000 -36148.587 -36148.587 -36486.878 -36486.878 327.1825 327.1825 158594.16 158594.16 -475.28513 -475.28513 Loop time of 283.254 on 1 procs for 1000 steps with 8000 atoms Performance: 0.305 ns/day, 78.682 hours/ns, 3.530 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 281.86 | 281.86 | 281.86 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11661 | 0.11661 | 0.11661 | 0.0 | 0.04 Output | 0.00021171 | 0.00021171 | 0.00021171 | 0.0 | 0.00 Modify | 1.1469 | 1.1469 | 1.1469 | 0.0 | 0.40 Other | | 0.1265 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6729.00 ave 6729 max 6729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 388680.0 ave 388680 max 388680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388680 Ave neighs/atom = 48.585000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.049202280846, Press = 0.554939045759651 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36148.587 -36148.587 -36486.878 -36486.878 327.1825 327.1825 158594.16 158594.16 -475.28513 -475.28513 26000 -36140.292 -36140.292 -36480.832 -36480.832 329.35788 329.35788 158494.39 158494.39 -185.46487 -185.46487 Loop time of 283.071 on 1 procs for 1000 steps with 8000 atoms Performance: 0.305 ns/day, 78.631 hours/ns, 3.533 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 281.68 | 281.68 | 281.68 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11718 | 0.11718 | 0.11718 | 0.0 | 0.04 Output | 0.00020493 | 0.00020493 | 0.00020493 | 0.0 | 0.00 Modify | 1.1477 | 1.1477 | 1.1477 | 0.0 | 0.41 Other | | 0.1264 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 388906.0 ave 388906 max 388906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388906 Ave neighs/atom = 48.613250 Neighbor list builds = 0 Dangerous builds = 0 158475.308610514 LAMMPS calculation completed 436675 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36179.477 -36179.477 -36505.952 -36505.952 315.75453 315.75453 158634.85 158634.85 -196.86347 -196.86347 27000 -36189.683 -36189.683 -36513.636 -36513.636 313.31474 313.31474 158666.35 158666.35 -198.72463 -198.72463 Loop time of 159.371 on 1 procs for 1000 steps with 8000 atoms Performance: 0.542 ns/day, 44.270 hours/ns, 6.275 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.55 | 158.55 | 158.55 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063721 | 0.063721 | 0.063721 | 0.0 | 0.04 Output | 0.00013673 | 0.00013673 | 0.00013673 | 0.0 | 0.00 Modify | 0.67731 | 0.67731 | 0.67731 | 0.0 | 0.42 Other | | 0.0767 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 387412.0 ave 387412 max 387412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387412 Ave neighs/atom = 48.426500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.394055461633, Press = 2.05502445641855 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36189.683 -36189.683 -36513.636 -36513.636 313.31474 313.31474 158666.35 158666.35 -198.72463 -198.72463 28000 -36180.33 -36180.33 -36507.415 -36507.415 316.34424 316.34424 158608.87 158608.87 -145.82385 -145.82385 Loop time of 155.278 on 1 procs for 1000 steps with 8000 atoms Performance: 0.556 ns/day, 43.133 hours/ns, 6.440 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.49 | 154.49 | 154.49 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062678 | 0.062678 | 0.062678 | 0.0 | 0.04 Output | 0.00012826 | 0.00012826 | 0.00012826 | 0.0 | 0.00 Modify | 0.65492 | 0.65492 | 0.65492 | 0.0 | 0.42 Other | | 0.0737 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386650.0 ave 386650 max 386650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386650 Ave neighs/atom = 48.331250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.324823724654, Press = 0.850442611100044 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36180.33 -36180.33 -36507.415 -36507.415 316.34424 316.34424 158608.87 158608.87 -145.82385 -145.82385 29000 -36184.348 -36184.348 -36506.222 -36506.222 311.3049 311.3049 158499.41 158499.41 239.21233 239.21233 Loop time of 137.222 on 1 procs for 1000 steps with 8000 atoms Performance: 0.630 ns/day, 38.117 hours/ns, 7.287 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.55 | 136.55 | 136.55 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058048 | 0.058048 | 0.058048 | 0.0 | 0.04 Output | 0.00011603 | 0.00011603 | 0.00011603 | 0.0 | 0.00 Modify | 0.55516 | 0.55516 | 0.55516 | 0.0 | 0.40 Other | | 0.0626 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6729.00 ave 6729 max 6729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 387760.0 ave 387760 max 387760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387760 Ave neighs/atom = 48.470000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.301993851517, Press = 0.77148089262613 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36184.348 -36184.348 -36506.222 -36506.222 311.3049 311.3049 158499.41 158499.41 239.21233 239.21233 30000 -36181.771 -36181.771 -36508.295 -36508.295 315.8014 315.8014 158601.69 158601.69 44.368131 44.368131 Loop time of 137.142 on 1 procs for 1000 steps with 8000 atoms Performance: 0.630 ns/day, 38.095 hours/ns, 7.292 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.47 | 136.47 | 136.47 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058006 | 0.058006 | 0.058006 | 0.0 | 0.04 Output | 0.00012499 | 0.00012499 | 0.00012499 | 0.0 | 0.00 Modify | 0.55492 | 0.55492 | 0.55492 | 0.0 | 0.40 Other | | 0.06267 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 388360.0 ave 388360 max 388360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388360 Ave neighs/atom = 48.545000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.299610388262, Press = 0.525443325840899 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36181.771 -36181.771 -36508.295 -36508.295 315.8014 315.8014 158601.69 158601.69 44.368131 44.368131 31000 -36190.228 -36190.228 -36511.179 -36511.179 310.4121 310.4121 158717.8 158717.8 -601.62763 -601.62763 Loop time of 137.313 on 1 procs for 1000 steps with 8000 atoms Performance: 0.629 ns/day, 38.143 hours/ns, 7.283 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.64 | 136.64 | 136.64 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057872 | 0.057872 | 0.057872 | 0.0 | 0.04 Output | 0.00012815 | 0.00012815 | 0.00012815 | 0.0 | 0.00 Modify | 0.55539 | 0.55539 | 0.55539 | 0.0 | 0.40 Other | | 0.06266 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 387482.0 ave 387482 max 387482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387482 Ave neighs/atom = 48.435250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.295339508363, Press = 1.40103473996953 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36190.228 -36190.228 -36511.179 -36511.179 310.4121 310.4121 158717.8 158717.8 -601.62763 -601.62763 32000 -36182.938 -36182.938 -36506.22 -36506.22 312.66574 312.66574 158721.9 158721.9 -984.50649 -984.50649 Loop time of 137.256 on 1 procs for 1000 steps with 8000 atoms Performance: 0.629 ns/day, 38.127 hours/ns, 7.286 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.58 | 136.58 | 136.58 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058215 | 0.058215 | 0.058215 | 0.0 | 0.04 Output | 0.00012654 | 0.00012654 | 0.00012654 | 0.0 | 0.00 Modify | 0.55594 | 0.55594 | 0.55594 | 0.0 | 0.41 Other | | 0.06276 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 387058.0 ave 387058 max 387058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387058 Ave neighs/atom = 48.382250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.256474988292, Press = 1.05160147501351 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36182.938 -36182.938 -36506.22 -36506.22 312.66574 312.66574 158721.9 158721.9 -984.50649 -984.50649 33000 -36194.588 -36194.588 -36515.304 -36515.304 310.18483 310.18483 158604.44 158604.44 -7.4000986 -7.4000986 Loop time of 137.179 on 1 procs for 1000 steps with 8000 atoms Performance: 0.630 ns/day, 38.105 hours/ns, 7.290 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.5 | 136.5 | 136.5 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057771 | 0.057771 | 0.057771 | 0.0 | 0.04 Output | 0.00012597 | 0.00012597 | 0.00012597 | 0.0 | 0.00 Modify | 0.55459 | 0.55459 | 0.55459 | 0.0 | 0.40 Other | | 0.06215 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 387538.0 ave 387538 max 387538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387538 Ave neighs/atom = 48.442250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.199358116834, Press = 0.788956224675904 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36194.588 -36194.588 -36515.304 -36515.304 310.18483 310.18483 158604.44 158604.44 -7.4000986 -7.4000986 34000 -36180.93 -36180.93 -36509.094 -36509.094 317.38795 317.38795 158580.24 158580.24 -44.085991 -44.085991 Loop time of 137.187 on 1 procs for 1000 steps with 8000 atoms Performance: 0.630 ns/day, 38.108 hours/ns, 7.289 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.51 | 136.51 | 136.51 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057733 | 0.057733 | 0.057733 | 0.0 | 0.04 Output | 0.00012667 | 0.00012667 | 0.00012667 | 0.0 | 0.00 Modify | 0.55436 | 0.55436 | 0.55436 | 0.0 | 0.40 Other | | 0.06216 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 387174.0 ave 387174 max 387174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387174 Ave neighs/atom = 48.396750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.174667369779, Press = 0.335361583930801 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36180.93 -36180.93 -36509.094 -36509.094 317.38795 317.38795 158580.24 158580.24 -44.085991 -44.085991 35000 -36190.311 -36190.311 -36514.062 -36514.062 313.12026 313.12026 158642.47 158642.47 -211.48675 -211.48675 Loop time of 137.034 on 1 procs for 1000 steps with 8000 atoms Performance: 0.630 ns/day, 38.065 hours/ns, 7.297 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.36 | 136.36 | 136.36 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05766 | 0.05766 | 0.05766 | 0.0 | 0.04 Output | 0.00013095 | 0.00013095 | 0.00013095 | 0.0 | 0.00 Modify | 0.55438 | 0.55438 | 0.55438 | 0.0 | 0.40 Other | | 0.06224 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 387720.0 ave 387720 max 387720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387720 Ave neighs/atom = 48.465000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.140422789918, Press = 0.46071344514652 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36190.311 -36190.311 -36514.062 -36514.062 313.12026 313.12026 158642.47 158642.47 -211.48675 -211.48675 36000 -36182.528 -36182.528 -36504.777 -36504.777 311.66808 311.66808 158514.8 158514.8 174.20004 174.20004 Loop time of 136.992 on 1 procs for 1000 steps with 8000 atoms Performance: 0.631 ns/day, 38.053 hours/ns, 7.300 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.32 | 136.32 | 136.32 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057971 | 0.057971 | 0.057971 | 0.0 | 0.04 Output | 0.00011724 | 0.00011724 | 0.00011724 | 0.0 | 0.00 Modify | 0.55475 | 0.55475 | 0.55475 | 0.0 | 0.40 Other | | 0.06224 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 387166.0 ave 387166 max 387166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387166 Ave neighs/atom = 48.395750 Neighbor list builds = 0 Dangerous builds = 0 158582.238769082 LAMMPS calculation completed 43, Press = 0.247354990752484 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36227.379 -36227.379 -36532.987 -36532.987 295.57288 295.57288 158661.74 158661.74 192.46501 192.46501 37000 -36224.745 -36224.745 -36524.142 -36524.142 289.56555 289.56555 158653.7 158653.7 -25.933105 -25.933105 Loop time of 136.773 on 1 procs for 1000 steps with 8000 atoms Performance: 0.632 ns/day, 37.992 hours/ns, 7.311 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.09 | 136.09 | 136.09 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057296 | 0.057296 | 0.057296 | 0.0 | 0.04 Output | 0.00012202 | 0.00012202 | 0.00012202 | 0.0 | 0.00 Modify | 0.55832 | 0.55832 | 0.55832 | 0.0 | 0.41 Other | | 0.06216 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385408.0 ave 385408 max 385408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385408 Ave neighs/atom = 48.176000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87025864787, Press = 0.258261619334998 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36224.745 -36224.745 -36524.142 -36524.142 289.56555 289.56555 158653.7 158653.7 -25.933105 -25.933105 38000 -36226.48 -36226.48 -36529.05 -36529.05 292.63448 292.63448 158684.62 158684.62 28.407305 28.407305 Loop time of 136.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.632 ns/day, 37.964 hours/ns, 7.317 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136 | 136 | 136 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056762 | 0.056762 | 0.056762 | 0.0 | 0.04 Output | 0.00012639 | 0.00012639 | 0.00012639 | 0.0 | 0.00 Modify | 0.55572 | 0.55572 | 0.55572 | 0.0 | 0.41 Other | | 0.06168 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386026.0 ave 386026 max 386026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386026 Ave neighs/atom = 48.253250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85391709566, Press = -0.0813564435097349 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36226.48 -36226.48 -36529.05 -36529.05 292.63448 292.63448 158684.62 158684.62 28.407305 28.407305 39000 -36223.895 -36223.895 -36528.247 -36528.247 294.35773 294.35773 158736.45 158736.45 -203.80411 -203.80411 Loop time of 136.611 on 1 procs for 1000 steps with 8000 atoms Performance: 0.632 ns/day, 37.947 hours/ns, 7.320 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.93 | 135.93 | 135.93 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057274 | 0.057274 | 0.057274 | 0.0 | 0.04 Output | 0.00012359 | 0.00012359 | 0.00012359 | 0.0 | 0.00 Modify | 0.55839 | 0.55839 | 0.55839 | 0.0 | 0.41 Other | | 0.06223 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385520.0 ave 385520 max 385520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385520 Ave neighs/atom = 48.190000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.847564811544, Press = -0.0290695418764328 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36223.895 -36223.895 -36528.247 -36528.247 294.35773 294.35773 158736.45 158736.45 -203.80411 -203.80411 40000 -36225.313 -36225.313 -36531.648 -36531.648 296.27522 296.27522 158757.73 158757.73 -51.573022 -51.573022 Loop time of 136.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.632 ns/day, 37.961 hours/ns, 7.317 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.98 | 135.98 | 135.98 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057406 | 0.057406 | 0.057406 | 0.0 | 0.04 Output | 0.0001251 | 0.0001251 | 0.0001251 | 0.0 | 0.00 Modify | 0.55817 | 0.55817 | 0.55817 | 0.0 | 0.41 Other | | 0.06242 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385440.0 ave 385440 max 385440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385440 Ave neighs/atom = 48.180000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89372832134, Press = 0.680153957199856 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36225.313 -36225.313 -36531.648 -36531.648 296.27522 296.27522 158757.73 158757.73 -51.573022 -51.573022 41000 -36228.464 -36228.464 -36535.021 -36535.021 296.49034 296.49034 158747.47 158747.47 61.273308 61.273308 Loop time of 136.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.633 ns/day, 37.933 hours/ns, 7.323 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.88 | 135.88 | 135.88 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057796 | 0.057796 | 0.057796 | 0.0 | 0.04 Output | 0.00014161 | 0.00014161 | 0.00014161 | 0.0 | 0.00 Modify | 0.55826 | 0.55826 | 0.55826 | 0.0 | 0.41 Other | | 0.06236 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385058.0 ave 385058 max 385058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385058 Ave neighs/atom = 48.132250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902865210197, Press = -0.398189778617767 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36228.464 -36228.464 -36535.021 -36535.021 296.49034 296.49034 158747.47 158747.47 61.273308 61.273308 42000 -36234.212 -36234.212 -36535.349 -36535.349 291.24872 291.24872 158774.29 158774.29 -289.707 -289.707 Loop time of 136.611 on 1 procs for 1000 steps with 8000 atoms Performance: 0.632 ns/day, 37.948 hours/ns, 7.320 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.93 | 135.93 | 135.93 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05742 | 0.05742 | 0.05742 | 0.0 | 0.04 Output | 0.00012388 | 0.00012388 | 0.00012388 | 0.0 | 0.00 Modify | 0.55817 | 0.55817 | 0.55817 | 0.0 | 0.41 Other | | 0.06219 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384532.0 ave 384532 max 384532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384532 Ave neighs/atom = 48.066500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907778231969, Press = -0.412576481216759 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36234.212 -36234.212 -36535.349 -36535.349 291.24872 291.24872 158774.29 158774.29 -289.707 -289.707 43000 -36227.073 -36227.073 -36532.99 -36532.99 295.8721 295.8721 158483.44 158483.44 1004.8813 1004.8813 Loop time of 136.737 on 1 procs for 1000 steps with 8000 atoms Performance: 0.632 ns/day, 37.983 hours/ns, 7.313 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.06 | 136.06 | 136.06 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057249 | 0.057249 | 0.057249 | 0.0 | 0.04 Output | 0.00013275 | 0.00013275 | 0.00013275 | 0.0 | 0.00 Modify | 0.55539 | 0.55539 | 0.55539 | 0.0 | 0.41 Other | | 0.06112 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384774.0 ave 384774 max 384774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384774 Ave neighs/atom = 48.096750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885444307172, Press = 0.260361915869943 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36227.073 -36227.073 -36532.99 -36532.99 295.8721 295.8721 158483.44 158483.44 1004.8813 1004.8813 44000 -36234.983 -36234.983 -36537.27 -36537.27 292.36054 292.36054 158669.94 158669.94 414.92646 414.92646 Loop time of 136.616 on 1 procs for 1000 steps with 8000 atoms Performance: 0.632 ns/day, 37.949 hours/ns, 7.320 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.94 | 135.94 | 135.94 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05773 | 0.05773 | 0.05773 | 0.0 | 0.04 Output | 0.00019824 | 0.00019824 | 0.00019824 | 0.0 | 0.00 Modify | 0.55674 | 0.55674 | 0.55674 | 0.0 | 0.41 Other | | 0.06271 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386430.0 ave 386430 max 386430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386430 Ave neighs/atom = 48.303750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.874892974488, Press = 0.694208313535384 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36234.983 -36234.983 -36537.27 -36537.27 292.36054 292.36054 158669.94 158669.94 414.92646 414.92646 45000 -36226.629 -36226.629 -36532.649 -36532.649 295.97199 295.97199 158724.14 158724.14 16.956947 16.956947 Loop time of 136.503 on 1 procs for 1000 steps with 8000 atoms Performance: 0.633 ns/day, 37.917 hours/ns, 7.326 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.83 | 135.83 | 135.83 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058153 | 0.058153 | 0.058153 | 0.0 | 0.04 Output | 0.00011583 | 0.00011583 | 0.00011583 | 0.0 | 0.00 Modify | 0.55609 | 0.55609 | 0.55609 | 0.0 | 0.41 Other | | 0.06348 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385008.0 ave 385008 max 385008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385008 Ave neighs/atom = 48.126000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.853284284023, Press = -0.148019685540373 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36226.629 -36226.629 -36532.649 -36532.649 295.97199 295.97199 158724.14 158724.14 16.956947 16.956947 46000 -36225.616 -36225.616 -36535.101 -36535.101 299.32165 299.32165 158661.53 158661.53 122.23709 122.23709 Loop time of 136.58 on 1 procs for 1000 steps with 8000 atoms Performance: 0.633 ns/day, 37.939 hours/ns, 7.322 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.9 | 135.9 | 135.9 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058217 | 0.058217 | 0.058217 | 0.0 | 0.04 Output | 0.00012692 | 0.00012692 | 0.00012692 | 0.0 | 0.00 Modify | 0.55641 | 0.55641 | 0.55641 | 0.0 | 0.41 Other | | 0.06371 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384962.0 ave 384962 max 384962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384962 Ave neighs/atom = 48.120250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883640096489, Press = -0.087361524485739 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36225.616 -36225.616 -36535.101 -36535.101 299.32165 299.32165 158661.53 158661.53 122.23709 122.23709 47000 -36226.774 -36226.774 -36528.304 -36528.304 291.62872 291.62872 158729.97 158729.97 -145.92322 -145.92322 Loop time of 136.588 on 1 procs for 1000 steps with 8000 atoms Performance: 0.633 ns/day, 37.941 hours/ns, 7.321 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.91 | 135.91 | 135.91 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057905 | 0.057905 | 0.057905 | 0.0 | 0.04 Output | 0.00011604 | 0.00011604 | 0.00011604 | 0.0 | 0.00 Modify | 0.55616 | 0.55616 | 0.55616 | 0.0 | 0.41 Other | | 0.06377 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385476.0 ave 385476 max 385476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385476 Ave neighs/atom = 48.184500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896015673044, Press = -0.0516812517973308 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36226.774 -36226.774 -36528.304 -36528.304 291.62872 291.62872 158729.97 158729.97 -145.92322 -145.92322 48000 -36233.482 -36233.482 -36533.05 -36533.05 289.73099 289.73099 158936.23 158936.23 -1239.554 -1239.554 Loop time of 136.514 on 1 procs for 1000 steps with 8000 atoms Performance: 0.633 ns/day, 37.921 hours/ns, 7.325 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.84 | 135.84 | 135.84 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057757 | 0.057757 | 0.057757 | 0.0 | 0.04 Output | 0.00011473 | 0.00011473 | 0.00011473 | 0.0 | 0.00 Modify | 0.55422 | 0.55422 | 0.55422 | 0.0 | 0.41 Other | | 0.06342 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385446.0 ave 385446 max 385446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385446 Ave neighs/atom = 48.180750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905941770842, Press = -0.372502078065478 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36233.482 -36233.482 -36533.05 -36533.05 289.73099 289.73099 158936.23 158936.23 -1239.554 -1239.554 49000 -36225.459 -36225.459 -36527.519 -36527.519 292.14205 292.14205 158642.82 158642.82 253.63514 253.63514 Loop time of 136.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.633 ns/day, 37.933 hours/ns, 7.323 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.88 | 135.88 | 135.88 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058196 | 0.058196 | 0.058196 | 0.0 | 0.04 Output | 0.00012383 | 0.00012383 | 0.00012383 | 0.0 | 0.00 Modify | 0.55621 | 0.55621 | 0.55621 | 0.0 | 0.41 Other | | 0.06365 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384510.0 ave 384510 max 384510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384510 Ave neighs/atom = 48.063750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891896887434, Press = -0.296983941006427 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -36225.459 -36225.459 -36527.519 -36527.519 292.14205 292.14205 158642.82 158642.82 253.63514 253.63514 50000 -36233.56 -36233.56 -36532.792 -36532.792 289.40627 289.40627 158589.8 158589.8 633.49116 633.49116 Loop time of 136.645 on 1 procs for 1000 steps with 8000 atoms Performance: 0.632 ns/day, 37.957 hours/ns, 7.318 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.97 | 135.97 | 135.97 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057894 | 0.057894 | 0.057894 | 0.0 | 0.04 Output | 0.00011672 | 0.00011672 | 0.00011672 | 0.0 | 0.00 Modify | 0.55519 | 0.55519 | 0.55519 | 0.0 | 0.41 Other | | 0.06361 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386040.0 ave 386040 max 386040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386040 Ave neighs/atom = 48.255000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.878664686825, Press = 0.48306810939671 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -36233.56 -36233.56 -36532.792 -36532.792 289.40627 289.40627 158589.8 158589.8 633.49116 633.49116 51000 -36227.426 -36227.426 -36532.377 -36532.377 294.9376 294.9376 158728.96 158728.96 -151.92604 -151.92604 Loop time of 136.551 on 1 procs for 1000 steps with 8000 atoms Performance: 0.633 ns/day, 37.931 hours/ns, 7.323 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.87 | 135.87 | 135.87 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058036 | 0.058036 | 0.058036 | 0.0 | 0.04 Output | 0.00012188 | 0.00012188 | 0.00012188 | 0.0 | 0.00 Modify | 0.5564 | 0.5564 | 0.5564 | 0.0 | 0.41 Other | | 0.06376 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385992.0 ave 385992 max 385992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385992 Ave neighs/atom = 48.249000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.881829645777, Press = 0.0296845260701741 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -36227.426 -36227.426 -36532.377 -36532.377 294.9376 294.9376 158728.96 158728.96 -151.92604 -151.92604 52000 -36230.407 -36230.407 -36534.206 -36534.206 293.823 293.823 158702.21 158702.21 135.16425 135.16425 Loop time of 142.602 on 1 procs for 1000 steps with 8000 atoms Performance: 0.606 ns/day, 39.612 hours/ns, 7.013 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.89 | 141.89 | 141.89 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060609 | 0.060609 | 0.060609 | 0.0 | 0.04 Output | 0.00022338 | 0.00022338 | 0.00022338 | 0.0 | 0.00 Modify | 0.58073 | 0.58073 | 0.58073 | 0.0 | 0.41 Other | | 0.06664 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385442.0 ave 385442 max 385442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385442 Ave neighs/atom = 48.180250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.886106035401, Press = -0.0642683612393407 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -36230.407 -36230.407 -36534.206 -36534.206 293.823 293.823 158702.21 158702.21 135.16425 135.16425 53000 -36233.535 -36233.535 -36531.855 -36531.855 288.52416 288.52416 158637.8 158637.8 320.52237 320.52237 Loop time of 283.824 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.840 hours/ns, 3.523 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 | 282.42 | 282.42 | 282.42 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11999 | 0.11999 | 0.11999 | 0.0 | 0.04 Output | 0.00033742 | 0.00033742 | 0.00033742 | 0.0 | 0.00 Modify | 1.155 | 1.155 | 1.155 | 0.0 | 0.41 Other | | 0.1299 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385224.0 ave 385224 max 385224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385224 Ave neighs/atom = 48.153000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856882122751, Press = -0.0145662195759714 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -36233.535 -36233.535 -36531.855 -36531.855 288.52416 288.52416 158637.8 158637.8 320.52237 320.52237 54000 -36228.038 -36228.038 -36531.761 -36531.761 293.7496 293.7496 158600.07 158600.07 429.61854 429.61854 Loop time of 283.864 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.851 hours/ns, 3.523 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 | 282.47 | 282.47 | 282.47 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11776 | 0.11776 | 0.11776 | 0.0 | 0.04 Output | 0.00020635 | 0.00020635 | 0.00020635 | 0.0 | 0.00 Modify | 1.1483 | 1.1483 | 1.1483 | 0.0 | 0.40 Other | | 0.1232 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385972.0 ave 385972 max 385972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385972 Ave neighs/atom = 48.246500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.859312447887, Press = 0.39983469286158 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -36228.038 -36228.038 -36531.761 -36531.761 293.7496 293.7496 158600.07 158600.07 429.61854 429.61854 55000 -36227.836 -36227.836 -36532.004 -36532.004 294.17998 294.17998 158768.94 158768.94 -411.54402 -411.54402 Loop time of 283.927 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.868 hours/ns, 3.522 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.54 | 282.54 | 282.54 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11784 | 0.11784 | 0.11784 | 0.0 | 0.04 Output | 0.00019922 | 0.00019922 | 0.00019922 | 0.0 | 0.00 Modify | 1.1494 | 1.1494 | 1.1494 | 0.0 | 0.40 Other | | 0.1237 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385838.0 ave 385838 max 385838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385838 Ave neighs/atom = 48.229750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.841213812493, Press = -0.0552422869948791 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -36227.836 -36227.836 -36532.004 -36532.004 294.17998 294.17998 158768.94 158768.94 -411.54402 -411.54402 56000 -36231.059 -36231.059 -36533.93 -36533.93 292.92553 292.92553 158745.52 158745.52 -117.0407 -117.0407 Loop time of 283.867 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.852 hours/ns, 3.523 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 | 282.48 | 282.48 | 282.48 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11798 | 0.11798 | 0.11798 | 0.0 | 0.04 Output | 0.00022103 | 0.00022103 | 0.00022103 | 0.0 | 0.00 Modify | 1.1495 | 1.1495 | 1.1495 | 0.0 | 0.40 Other | | 0.1234 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385280.0 ave 385280 max 385280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385280 Ave neighs/atom = 48.160000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831949685807, Press = -0.363550177071051 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -36231.059 -36231.059 -36533.93 -36533.93 292.92553 292.92553 158745.52 158745.52 -117.0407 -117.0407 57000 -36227.382 -36227.382 -36532.965 -36532.965 295.549 295.549 158671.48 158671.48 71.723522 71.723522 Loop time of 283.925 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.868 hours/ns, 3.522 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.53 | 282.53 | 282.53 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11856 | 0.11856 | 0.11856 | 0.0 | 0.04 Output | 0.00020154 | 0.00020154 | 0.00020154 | 0.0 | 0.00 Modify | 1.1505 | 1.1505 | 1.1505 | 0.0 | 0.41 Other | | 0.1238 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385100.0 ave 385100 max 385100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385100 Ave neighs/atom = 48.137500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810487437298, Press = 0.247021166387492 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -36227.382 -36227.382 -36532.965 -36532.965 295.549 295.549 158671.48 158671.48 71.723522 71.723522 58000 -36234.926 -36234.926 -36536.399 -36536.399 291.57359 291.57359 158834.65 158834.65 -501.10485 -501.10485 Loop time of 283.894 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.859 hours/ns, 3.522 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.5 | 282.5 | 282.5 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11867 | 0.11867 | 0.11867 | 0.0 | 0.04 Output | 0.00021354 | 0.00021354 | 0.00021354 | 0.0 | 0.00 Modify | 1.1513 | 1.1513 | 1.1513 | 0.0 | 0.41 Other | | 0.1238 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385728.0 ave 385728 max 385728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385728 Ave neighs/atom = 48.216000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.80747546014, Press = -0.212939884859706 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -36234.926 -36234.926 -36536.399 -36536.399 291.57359 291.57359 158834.65 158834.65 -501.10485 -501.10485 59000 -36227.989 -36227.989 -36531.926 -36531.926 293.95715 293.95715 158851.15 158851.15 -628.96739 -628.96739 Loop time of 283.894 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.860 hours/ns, 3.522 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.5 | 282.5 | 282.5 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11812 | 0.11812 | 0.11812 | 0.0 | 0.04 Output | 0.00020324 | 0.00020324 | 0.00020324 | 0.0 | 0.00 Modify | 1.1517 | 1.1517 | 1.1517 | 0.0 | 0.41 Other | | 0.1237 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384530.0 ave 384530 max 384530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384530 Ave neighs/atom = 48.066250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810333868292, Press = -0.421356550836162 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -36227.989 -36227.989 -36531.926 -36531.926 293.95715 293.95715 158851.15 158851.15 -628.96739 -628.96739 60000 -36224.383 -36224.383 -36526.358 -36526.358 292.05862 292.05862 158699.3 158699.3 -240.33587 -240.33587 Loop time of 284.109 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.919 hours/ns, 3.520 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 | 282.71 | 282.71 | 282.71 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11849 | 0.11849 | 0.11849 | 0.0 | 0.04 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 1.1531 | 1.1531 | 1.1531 | 0.0 | 0.41 Other | | 0.1243 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384840.0 ave 384840 max 384840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384840 Ave neighs/atom = 48.105000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.816761317639, Press = -0.212156719551418 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -36224.383 -36224.383 -36526.358 -36526.358 292.05862 292.05862 158699.3 158699.3 -240.33587 -240.33587 61000 -36227.711 -36227.711 -36530.443 -36530.443 292.79168 292.79168 158807.6 158807.6 -595.25049 -595.25049 Loop time of 284.065 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.907 hours/ns, 3.520 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 | 282.68 | 282.68 | 282.68 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1175 | 0.1175 | 0.1175 | 0.0 | 0.04 Output | 0.00019997 | 0.00019997 | 0.00019997 | 0.0 | 0.00 Modify | 1.1475 | 1.1475 | 1.1475 | 0.0 | 0.40 Other | | 0.1232 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386274.0 ave 386274 max 386274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386274 Ave neighs/atom = 48.284250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.837952928718, Press = 0.0632633387224897 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -36227.711 -36227.711 -36530.443 -36530.443 292.79168 292.79168 158807.6 158807.6 -595.25049 -595.25049 62000 -36235.223 -36235.223 -36532.819 -36532.819 287.82352 287.82352 158651.82 158651.82 238.54753 238.54753 Loop time of 283.909 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.864 hours/ns, 3.522 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.52 | 282.52 | 282.52 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11727 | 0.11727 | 0.11727 | 0.0 | 0.04 Output | 0.00021351 | 0.00021351 | 0.00021351 | 0.0 | 0.00 Modify | 1.1485 | 1.1485 | 1.1485 | 0.0 | 0.40 Other | | 0.1234 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385302.0 ave 385302 max 385302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385302 Ave neighs/atom = 48.162750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.825339816372, Press = -0.195951903405231 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -36235.223 -36235.223 -36532.819 -36532.819 287.82352 287.82352 158651.82 158651.82 238.54753 238.54753 63000 -36226.498 -36226.498 -36530.249 -36530.249 293.77601 293.77601 158714.6 158714.6 -193.70694 -193.70694 Loop time of 283.892 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.859 hours/ns, 3.522 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.5 | 282.5 | 282.5 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11784 | 0.11784 | 0.11784 | 0.0 | 0.04 Output | 0.00021047 | 0.00021047 | 0.00021047 | 0.0 | 0.00 Modify | 1.1495 | 1.1495 | 1.1495 | 0.0 | 0.40 Other | | 0.1239 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6729.00 ave 6729 max 6729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385746.0 ave 385746 max 385746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385746 Ave neighs/atom = 48.218250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818311878325, Press = -0.155051623231403 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -36226.498 -36226.498 -36530.249 -36530.249 293.77601 293.77601 158714.6 158714.6 -193.70694 -193.70694 64000 -36233.077 -36233.077 -36535.077 -36535.077 292.08403 292.08403 158744.71 158744.71 -167.18583 -167.18583 Loop time of 283.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.842 hours/ns, 3.523 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 | 282.44 | 282.44 | 282.44 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11814 | 0.11814 | 0.11814 | 0.0 | 0.04 Output | 0.0002154 | 0.0002154 | 0.0002154 | 0.0 | 0.00 Modify | 1.1497 | 1.1497 | 1.1497 | 0.0 | 0.41 Other | | 0.1235 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385656.0 ave 385656 max 385656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385656 Ave neighs/atom = 48.207000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.811388906057, Press = -0.281363042579976 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -36233.077 -36233.077 -36535.077 -36535.077 292.08403 292.08403 158744.71 158744.71 -167.18583 -167.18583 65000 -36226.775 -36226.775 -36528.618 -36528.618 291.93109 291.93109 158570.73 158570.73 559.18223 559.18223 Loop time of 283.869 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.853 hours/ns, 3.523 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 | 282.47 | 282.47 | 282.47 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11841 | 0.11841 | 0.11841 | 0.0 | 0.04 Output | 0.00020589 | 0.00020589 | 0.00020589 | 0.0 | 0.00 Modify | 1.1528 | 1.1528 | 1.1528 | 0.0 | 0.41 Other | | 0.1238 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385314.0 ave 385314 max 385314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385314 Ave neighs/atom = 48.164250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.801045631369, Press = -0.137622207866801 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -36226.775 -36226.775 -36528.618 -36528.618 291.93109 291.93109 158570.73 158570.73 559.18223 559.18223 66000 -36234.593 -36234.593 -36534.339 -36534.339 289.90268 289.90268 158573.59 158573.59 619.13744 619.13744 Loop time of 284.157 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.933 hours/ns, 3.519 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.76 | 282.76 | 282.76 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11833 | 0.11833 | 0.11833 | 0.0 | 0.04 Output | 0.00020074 | 0.00020074 | 0.00020074 | 0.0 | 0.00 Modify | 1.1515 | 1.1515 | 1.1515 | 0.0 | 0.41 Other | | 0.1241 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386180.0 ave 386180 max 386180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386180 Ave neighs/atom = 48.272500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.794735357457, Press = 0.155845416622183 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -36234.593 -36234.593 -36534.339 -36534.339 289.90268 289.90268 158573.59 158573.59 619.13744 619.13744 67000 -36229.032 -36229.032 -36529.301 -36529.301 290.40919 290.40919 158772.52 158772.52 -460.44694 -460.44694 Loop time of 284.019 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.894 hours/ns, 3.521 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.62 | 282.62 | 282.62 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11887 | 0.11887 | 0.11887 | 0.0 | 0.04 Output | 0.00020707 | 0.00020707 | 0.00020707 | 0.0 | 0.00 Modify | 1.1521 | 1.1521 | 1.1521 | 0.0 | 0.41 Other | | 0.1237 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385976.0 ave 385976 max 385976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385976 Ave neighs/atom = 48.247000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.80000436816, Press = 0.218281771233707 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -36229.032 -36229.032 -36529.301 -36529.301 290.40919 290.40919 158772.52 158772.52 -460.44694 -460.44694 68000 -36220.973 -36220.973 -36527.99 -36527.99 296.93563 296.93563 158829.27 158829.27 -723.23371 -723.23371 Loop time of 283.772 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.825 hours/ns, 3.524 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.38 | 282.38 | 282.38 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11885 | 0.11885 | 0.11885 | 0.0 | 0.04 Output | 0.00019235 | 0.00019235 | 0.00019235 | 0.0 | 0.00 Modify | 1.1529 | 1.1529 | 1.1529 | 0.0 | 0.41 Other | | 0.1241 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385430.0 ave 385430 max 385430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385430 Ave neighs/atom = 48.178750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810435424288, Press = -0.158682422977381 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -36220.973 -36220.973 -36527.99 -36527.99 296.93563 296.93563 158829.27 158829.27 -723.23371 -723.23371 69000 -36228.258 -36228.258 -36529.827 -36529.827 291.66722 291.66722 158770.34 158770.34 -193.54856 -193.54856 Loop time of 283.919 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.866 hours/ns, 3.522 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.53 | 282.53 | 282.53 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11742 | 0.11742 | 0.11742 | 0.0 | 0.04 Output | 0.00020049 | 0.00020049 | 0.00020049 | 0.0 | 0.00 Modify | 1.1479 | 1.1479 | 1.1479 | 0.0 | 0.40 Other | | 0.1235 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385266.0 ave 385266 max 385266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385266 Ave neighs/atom = 48.158250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.828911332, Press = -0.265869494347913 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -36228.258 -36228.258 -36529.827 -36529.827 291.66722 291.66722 158770.34 158770.34 -193.54856 -193.54856 70000 -36228.057 -36228.057 -36533.841 -36533.841 295.74258 295.74258 158612.52 158612.52 572.78229 572.78229 Loop time of 283.811 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.836 hours/ns, 3.523 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 | 282.42 | 282.42 | 282.42 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11779 | 0.11779 | 0.11779 | 0.0 | 0.04 Output | 0.00020071 | 0.00020071 | 0.00020071 | 0.0 | 0.00 Modify | 1.1482 | 1.1482 | 1.1482 | 0.0 | 0.40 Other | | 0.1234 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385098.0 ave 385098 max 385098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385098 Ave neighs/atom = 48.137250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831653518947, Press = -0.224643526730728 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -36228.057 -36228.057 -36533.841 -36533.841 295.74258 295.74258 158612.52 158612.52 572.78229 572.78229 71000 -36226.749 -36226.749 -36532.736 -36532.736 295.93934 295.93934 158600.86 158600.86 678.19506 678.19506 Loop time of 283.841 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.845 hours/ns, 3.523 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 | 282.45 | 282.45 | 282.45 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11764 | 0.11764 | 0.11764 | 0.0 | 0.04 Output | 0.00020134 | 0.00020134 | 0.00020134 | 0.0 | 0.00 Modify | 1.1495 | 1.1495 | 1.1495 | 0.0 | 0.40 Other | | 0.1239 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385778.0 ave 385778 max 385778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385778 Ave neighs/atom = 48.222250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.817156317148, Press = 0.00966482874666198 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -36226.749 -36226.749 -36532.736 -36532.736 295.93934 295.93934 158600.86 158600.86 678.19506 678.19506 72000 -36229.202 -36229.202 -36531.954 -36531.954 292.81041 292.81041 158763.7 158763.7 -281.44146 -281.44146 Loop time of 283.885 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.857 hours/ns, 3.523 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 | 282.49 | 282.49 | 282.49 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11882 | 0.11882 | 0.11882 | 0.0 | 0.04 Output | 0.00020298 | 0.00020298 | 0.00020298 | 0.0 | 0.00 Modify | 1.1498 | 1.1498 | 1.1498 | 0.0 | 0.41 Other | | 0.1236 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385386.0 ave 385386 max 385386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385386 Ave neighs/atom = 48.173250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.826224601167, Press = -0.0830002421920703 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -36229.202 -36229.202 -36531.954 -36531.954 292.81041 292.81041 158763.7 158763.7 -281.44146 -281.44146 73000 -36220.594 -36220.594 -36527.184 -36527.184 296.52268 296.52268 158586.05 158586.05 527.78825 527.78825 Loop time of 283.978 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.883 hours/ns, 3.521 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.58 | 282.58 | 282.58 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11825 | 0.11825 | 0.11825 | 0.0 | 0.04 Output | 0.00020578 | 0.00020578 | 0.00020578 | 0.0 | 0.00 Modify | 1.1509 | 1.1509 | 1.1509 | 0.0 | 0.41 Other | | 0.1237 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385222.0 ave 385222 max 385222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385222 Ave neighs/atom = 48.152750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.842056825469, Press = -0.288223543650656 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -36220.594 -36220.594 -36527.184 -36527.184 296.52268 296.52268 158586.05 158586.05 527.78825 527.78825 74000 -36230.461 -36230.461 -36531.859 -36531.859 291.50141 291.50141 158639.85 158639.85 106.66332 106.66332 Loop time of 284.143 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.929 hours/ns, 3.519 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.75 | 282.75 | 282.75 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11844 | 0.11844 | 0.11844 | 0.0 | 0.04 Output | 0.00020055 | 0.00020055 | 0.00020055 | 0.0 | 0.00 Modify | 1.1515 | 1.1515 | 1.1515 | 0.0 | 0.41 Other | | 0.1237 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6730.00 ave 6730 max 6730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386350.0 ave 386350 max 386350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386350 Ave neighs/atom = 48.293750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.846356271072, Press = 0.0789192542695218 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -36230.461 -36230.461 -36531.859 -36531.859 291.50141 291.50141 158639.85 158639.85 106.66332 106.66332 75000 -36231.436 -36231.436 -36533.543 -36533.543 292.18641 292.18641 158849.72 158849.72 -777.50798 -777.50798 Loop time of 284.122 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.923 hours/ns, 3.520 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 | 282.73 | 282.73 | 282.73 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11888 | 0.11888 | 0.11888 | 0.0 | 0.04 Output | 0.0002035 | 0.0002035 | 0.0002035 | 0.0 | 0.00 Modify | 1.152 | 1.152 | 1.152 | 0.0 | 0.41 Other | | 0.1238 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386116.0 ave 386116 max 386116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386116 Ave neighs/atom = 48.264500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.848080507127, Press = 0.236574827203674 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -36231.436 -36231.436 -36533.543 -36533.543 292.18641 292.18641 158849.72 158849.72 -777.50798 -777.50798 76000 -36224.987 -36224.987 -36529.117 -36529.117 294.14348 294.14348 158697.65 158697.65 -198.46287 -198.46287 Loop time of 284.103 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.917 hours/ns, 3.520 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 | 282.71 | 282.71 | 282.71 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11934 | 0.11934 | 0.11934 | 0.0 | 0.04 Output | 0.00019254 | 0.00019254 | 0.00019254 | 0.0 | 0.00 Modify | 1.1525 | 1.1525 | 1.1525 | 0.0 | 0.41 Other | | 0.1244 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384896.0 ave 384896 max 384896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384896 Ave neighs/atom = 48.112000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.853046122587, Press = -0.214177339906332 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -36224.987 -36224.987 -36529.117 -36529.117 294.14348 294.14348 158697.65 158697.65 -198.46287 -198.46287 77000 -36235.481 -36235.481 -36536.668 -36536.668 291.2974 291.2974 158677.63 158677.63 257.13027 257.13027 Loop time of 284.086 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.913 hours/ns, 3.520 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 | 282.7 | 282.7 | 282.7 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11756 | 0.11756 | 0.11756 | 0.0 | 0.04 Output | 0.00019939 | 0.00019939 | 0.00019939 | 0.0 | 0.00 Modify | 1.1481 | 1.1481 | 1.1481 | 0.0 | 0.40 Other | | 0.1232 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385912.0 ave 385912 max 385912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385912 Ave neighs/atom = 48.239000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.840675794822, Press = -0.0816316766002491 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -36235.481 -36235.481 -36536.668 -36536.668 291.2974 291.2974 158677.63 158677.63 257.13027 257.13027 78000 -36222.642 -36222.642 -36529.068 -36529.068 296.36453 296.36453 158517.48 158517.48 807.82691 807.82691 Loop time of 284.074 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.909 hours/ns, 3.520 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 | 282.68 | 282.68 | 282.68 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11748 | 0.11748 | 0.11748 | 0.0 | 0.04 Output | 0.00019859 | 0.00019859 | 0.00019859 | 0.0 | 0.00 Modify | 1.1488 | 1.1488 | 1.1488 | 0.0 | 0.40 Other | | 0.1236 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385362.0 ave 385362 max 385362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385362 Ave neighs/atom = 48.170250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845408826295, Press = -0.217297950190568 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -36222.642 -36222.642 -36529.068 -36529.068 296.36453 296.36453 158517.48 158517.48 807.82691 807.82691 79000 -36230.329 -36230.329 -36533.359 -36533.359 293.07968 293.07968 158591.58 158591.58 630.61448 630.61448 Loop time of 284.215 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.949 hours/ns, 3.518 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.82 | 282.82 | 282.82 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11804 | 0.11804 | 0.11804 | 0.0 | 0.04 Output | 0.00020017 | 0.00020017 | 0.00020017 | 0.0 | 0.00 Modify | 1.1494 | 1.1494 | 1.1494 | 0.0 | 0.40 Other | | 0.1236 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386562.0 ave 386562 max 386562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386562 Ave neighs/atom = 48.320250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.860837776542, Press = -0.0131489056850646 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -36230.329 -36230.329 -36533.359 -36533.359 293.07968 293.07968 158591.58 158591.58 630.61448 630.61448 80000 -36218.531 -36218.531 -36524.213 -36524.213 295.64482 295.64482 158596.65 158596.65 197.84477 197.84477 Loop time of 284.056 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.905 hours/ns, 3.520 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 | 282.66 | 282.66 | 282.66 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11838 | 0.11838 | 0.11838 | 0.0 | 0.04 Output | 0.00020284 | 0.00020284 | 0.00020284 | 0.0 | 0.00 Modify | 1.15 | 1.15 | 1.15 | 0.0 | 0.40 Other | | 0.1236 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385834.0 ave 385834 max 385834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385834 Ave neighs/atom = 48.229250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.877122581912, Press = 0.0786046336481633 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -36218.531 -36218.531 -36524.213 -36524.213 295.64482 295.64482 158596.65 158596.65 197.84477 197.84477 81000 -36228.611 -36228.611 -36529.27 -36529.27 290.78631 290.78631 158664.25 158664.25 -88.289775 -88.289775 Loop time of 284.116 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.921 hours/ns, 3.520 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 | 282.72 | 282.72 | 282.72 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11842 | 0.11842 | 0.11842 | 0.0 | 0.04 Output | 0.00020037 | 0.00020037 | 0.00020037 | 0.0 | 0.00 Modify | 1.1505 | 1.1505 | 1.1505 | 0.0 | 0.40 Other | | 0.1235 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386888.0 ave 386888 max 386888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386888 Ave neighs/atom = 48.361000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885074525173, Press = -0.0996432693751592 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -36228.611 -36228.611 -36529.27 -36529.27 290.78631 290.78631 158664.25 158664.25 -88.289775 -88.289775 82000 -36228.848 -36228.848 -36528.382 -36528.382 289.69911 289.69911 158724.97 158724.97 9.9202309 9.9202309 Loop time of 284.172 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.937 hours/ns, 3.519 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.78 | 282.78 | 282.78 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11848 | 0.11848 | 0.11848 | 0.0 | 0.04 Output | 0.00020088 | 0.00020088 | 0.00020088 | 0.0 | 0.00 Modify | 1.1517 | 1.1517 | 1.1517 | 0.0 | 0.41 Other | | 0.1239 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386168.0 ave 386168 max 386168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386168 Ave neighs/atom = 48.271000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893393524984, Press = 0.001015419291215 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -36228.848 -36228.848 -36528.382 -36528.382 289.69911 289.69911 158724.97 158724.97 9.9202309 9.9202309 83000 -36227.378 -36227.378 -36531.555 -36531.555 294.18883 294.18883 158659.18 158659.18 74.453363 74.453363 Loop time of 284.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.917 hours/ns, 3.520 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 | 282.7 | 282.7 | 282.7 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11899 | 0.11899 | 0.11899 | 0.0 | 0.04 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.00 Modify | 1.1522 | 1.1522 | 1.1522 | 0.0 | 0.41 Other | | 0.1238 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384928.0 ave 384928 max 384928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384928 Ave neighs/atom = 48.116000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894793879392, Press = -0.0883191163141073 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -36227.378 -36227.378 -36531.555 -36531.555 294.18883 294.18883 158659.18 158659.18 74.453363 74.453363 84000 -36224.775 -36224.775 -36527.334 -36527.334 292.62386 292.62386 158572.04 158572.04 446.48539 446.48539 Loop time of 284.267 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.963 hours/ns, 3.518 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.87 | 282.87 | 282.87 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11884 | 0.11884 | 0.11884 | 0.0 | 0.04 Output | 0.00018519 | 0.00018519 | 0.00018519 | 0.0 | 0.00 Modify | 1.1529 | 1.1529 | 1.1529 | 0.0 | 0.41 Other | | 0.1244 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385656.0 ave 385656 max 385656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385656 Ave neighs/atom = 48.207000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896698981096, Press = -0.09842129347481 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -36224.775 -36224.775 -36527.334 -36527.334 292.62386 292.62386 158572.04 158572.04 446.48539 446.48539 85000 -36226.05 -36226.05 -36530.791 -36530.791 294.73407 294.73407 158743.48 158743.48 -295.79205 -295.79205 Loop time of 284.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.900 hours/ns, 3.521 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.65 | 282.65 | 282.65 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11803 | 0.11803 | 0.11803 | 0.0 | 0.04 Output | 0.00019793 | 0.00019793 | 0.00019793 | 0.0 | 0.00 Modify | 1.1478 | 1.1478 | 1.1478 | 0.0 | 0.40 Other | | 0.1232 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386360.0 ave 386360 max 386360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386360 Ave neighs/atom = 48.295000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888450859289, Press = 0.13449285377922 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -36226.05 -36226.05 -36530.791 -36530.791 294.73407 294.73407 158743.48 158743.48 -295.79205 -295.79205 86000 -36231.465 -36231.465 -36535.812 -36535.812 294.35387 294.35387 158622.45 158622.45 394.31256 394.31256 Loop time of 283.852 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.848 hours/ns, 3.523 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 | 282.46 | 282.46 | 282.46 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11756 | 0.11756 | 0.11756 | 0.0 | 0.04 Output | 0.00020843 | 0.00020843 | 0.00020843 | 0.0 | 0.00 Modify | 1.1488 | 1.1488 | 1.1488 | 0.0 | 0.40 Other | | 0.1232 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385462.0 ave 385462 max 385462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385462 Ave neighs/atom = 48.182750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.884793175948, Press = -0.133660258123154 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -36231.465 -36231.465 -36535.812 -36535.812 294.35387 294.35387 158622.45 158622.45 394.31256 394.31256 87000 -36224.986 -36224.986 -36529.538 -36529.538 294.5512 294.5512 158725.71 158725.71 -272.42121 -272.42121 Loop time of 283.852 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.848 hours/ns, 3.523 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 | 282.46 | 282.46 | 282.46 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11756 | 0.11756 | 0.11756 | 0.0 | 0.04 Output | 0.0002135 | 0.0002135 | 0.0002135 | 0.0 | 0.00 Modify | 1.1498 | 1.1498 | 1.1498 | 0.0 | 0.41 Other | | 0.1234 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385656.0 ave 385656 max 385656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385656 Ave neighs/atom = 48.207000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888899946696, Press = -0.0383571152734245 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -36224.986 -36224.986 -36529.538 -36529.538 294.5512 294.5512 158725.71 158725.71 -272.42121 -272.42121 88000 -36231.21 -36231.21 -36531.978 -36531.978 290.89208 290.89208 158653.24 158653.24 378.35337 378.35337 Loop time of 283.885 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.857 hours/ns, 3.523 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 | 282.49 | 282.49 | 282.49 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11807 | 0.11807 | 0.11807 | 0.0 | 0.04 Output | 0.00019981 | 0.00019981 | 0.00019981 | 0.0 | 0.00 Modify | 1.1501 | 1.1501 | 1.1501 | 0.0 | 0.41 Other | | 0.1236 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6728.00 ave 6728 max 6728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385746.0 ave 385746 max 385746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385746 Ave neighs/atom = 48.218250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.9053425764, Press = -0.144503384650604 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -36231.21 -36231.21 -36531.978 -36531.978 290.89208 290.89208 158653.24 158653.24 378.35337 378.35337 89000 -36226.552 -36226.552 -36532.674 -36532.674 296.06952 296.06952 158771.46 158771.46 -139.08092 -139.08092 Loop time of 283.988 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.886 hours/ns, 3.521 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.6 | 282.6 | 282.6 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11849 | 0.11849 | 0.11849 | 0.0 | 0.04 Output | 0.00020305 | 0.00020305 | 0.00020305 | 0.0 | 0.00 Modify | 1.1508 | 1.1508 | 1.1508 | 0.0 | 0.41 Other | | 0.1236 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385504.0 ave 385504 max 385504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385504 Ave neighs/atom = 48.188000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.909438316005, Press = -0.0584602585051983 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -36226.552 -36226.552 -36532.674 -36532.674 296.06952 296.06952 158771.46 158771.46 -139.08092 -139.08092 90000 -36237.215 -36237.215 -36538.983 -36538.983 291.85942 291.85942 158607.5 158607.5 815.10923 815.10923 Loop time of 283.829 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.841 hours/ns, 3.523 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 | 282.43 | 282.43 | 282.43 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11886 | 0.11886 | 0.11886 | 0.0 | 0.04 Output | 0.00020473 | 0.00020473 | 0.00020473 | 0.0 | 0.00 Modify | 1.1523 | 1.1523 | 1.1523 | 0.0 | 0.41 Other | | 0.1239 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384930.0 ave 384930 max 384930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384930 Ave neighs/atom = 48.116250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89890907811, Press = -0.0758757196541017 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -36237.215 -36237.215 -36538.983 -36538.983 291.85942 291.85942 158607.5 158607.5 815.10923 815.10923 91000 -36229.626 -36229.626 -36529.202 -36529.202 289.73845 289.73845 158697.5 158697.5 -26.53211 -26.53211 Loop time of 284.024 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.896 hours/ns, 3.521 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.63 | 282.63 | 282.63 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11922 | 0.11922 | 0.11922 | 0.0 | 0.04 Output | 0.00020426 | 0.00020426 | 0.00020426 | 0.0 | 0.00 Modify | 1.1524 | 1.1524 | 1.1524 | 0.0 | 0.41 Other | | 0.124 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385256.0 ave 385256 max 385256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385256 Ave neighs/atom = 48.157000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903295191949, Press = 0.149004977928305 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -36229.626 -36229.626 -36529.202 -36529.202 289.73845 289.73845 158697.5 158697.5 -26.53211 -26.53211 92000 -36233.007 -36233.007 -36537.209 -36537.209 294.21207 294.21207 158796.77 158796.77 -292.82652 -292.82652 Loop time of 284.006 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.891 hours/ns, 3.521 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.61 | 282.61 | 282.61 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11882 | 0.11882 | 0.11882 | 0.0 | 0.04 Output | 0.00019999 | 0.00019999 | 0.00019999 | 0.0 | 0.00 Modify | 1.1528 | 1.1528 | 1.1528 | 0.0 | 0.41 Other | | 0.1238 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385550.0 ave 385550 max 385550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385550 Ave neighs/atom = 48.193750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.9013497899, Press = -0.0737676529357954 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -36233.007 -36233.007 -36537.209 -36537.209 294.21207 294.21207 158796.77 158796.77 -292.82652 -292.82652 93000 -36230.115 -36230.115 -36535.872 -36535.872 295.71676 295.71676 158710.18 158710.18 191.04883 191.04883 Loop time of 283.813 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.837 hours/ns, 3.523 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 | 282.42 | 282.42 | 282.42 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11748 | 0.11748 | 0.11748 | 0.0 | 0.04 Output | 0.00020283 | 0.00020283 | 0.00020283 | 0.0 | 0.00 Modify | 1.1483 | 1.1483 | 1.1483 | 0.0 | 0.40 Other | | 0.1234 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384628.0 ave 384628 max 384628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384628 Ave neighs/atom = 48.078500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906404348488, Press = -0.0127443733266743 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -36230.115 -36230.115 -36535.872 -36535.872 295.71676 295.71676 158710.18 158710.18 191.04883 191.04883 94000 -36230.886 -36230.886 -36528.366 -36528.366 287.7119 287.7119 158708.52 158708.52 -91.235093 -91.235093 Loop time of 283.934 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.870 hours/ns, 3.522 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.54 | 282.54 | 282.54 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11801 | 0.11801 | 0.11801 | 0.0 | 0.04 Output | 0.00021184 | 0.00021184 | 0.00021184 | 0.0 | 0.00 Modify | 1.1486 | 1.1486 | 1.1486 | 0.0 | 0.40 Other | | 0.1234 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384888.0 ave 384888 max 384888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384888 Ave neighs/atom = 48.111000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899340986293, Press = -0.141013173028774 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -36230.886 -36230.886 -36528.366 -36528.366 287.7119 287.7119 158708.52 158708.52 -91.235093 -91.235093 95000 -36224.164 -36224.164 -36528.723 -36528.723 294.55836 294.55836 158687.95 158687.95 -175.20656 -175.20656 Loop time of 284.132 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.925 hours/ns, 3.519 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.74 | 282.74 | 282.74 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11785 | 0.11785 | 0.11785 | 0.0 | 0.04 Output | 0.00020247 | 0.00020247 | 0.00020247 | 0.0 | 0.00 Modify | 1.15 | 1.15 | 1.15 | 0.0 | 0.40 Other | | 0.1236 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385606.0 ave 385606 max 385606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385606 Ave neighs/atom = 48.200750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906707302615, Press = -0.0497939042444604 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -36224.164 -36224.164 -36528.723 -36528.723 294.55836 294.55836 158687.95 158687.95 -175.20656 -175.20656 96000 -36228.932 -36228.932 -36534.493 -36534.493 295.52732 295.52732 158622.34 158622.34 422.58786 422.58786 Loop time of 284.071 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.909 hours/ns, 3.520 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 | 282.68 | 282.68 | 282.68 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11859 | 0.11859 | 0.11859 | 0.0 | 0.04 Output | 0.00019988 | 0.00019988 | 0.00019988 | 0.0 | 0.00 Modify | 1.1524 | 1.1524 | 1.1524 | 0.0 | 0.41 Other | | 0.1238 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386194.0 ave 386194 max 386194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386194 Ave neighs/atom = 48.274250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.901089900019, Press = 0.105443675321727 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -36228.932 -36228.932 -36534.493 -36534.493 295.52732 295.52732 158622.34 158622.34 422.58786 422.58786 97000 -36226.325 -36226.325 -36530.122 -36530.122 293.82082 293.82082 158611.87 158611.87 249.2635 249.2635 Loop time of 284.115 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.921 hours/ns, 3.520 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 | 282.72 | 282.72 | 282.72 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11834 | 0.11834 | 0.11834 | 0.0 | 0.04 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.00 Modify | 1.151 | 1.151 | 1.151 | 0.0 | 0.41 Other | | 0.1237 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385598.0 ave 385598 max 385598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385598 Ave neighs/atom = 48.199750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902585565432, Press = 0.102993650852078 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -36226.325 -36226.325 -36530.122 -36530.122 293.82082 293.82082 158611.87 158611.87 249.2635 249.2635 98000 -36237.365 -36237.365 -36537.55 -36537.55 290.32765 290.32765 158826.3 158826.3 -538.40178 -538.40178 Loop time of 284.136 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.927 hours/ns, 3.519 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.74 | 282.74 | 282.74 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11908 | 0.11908 | 0.11908 | 0.0 | 0.04 Output | 0.00020171 | 0.00020171 | 0.00020171 | 0.0 | 0.00 Modify | 1.1519 | 1.1519 | 1.1519 | 0.0 | 0.41 Other | | 0.1239 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386120.0 ave 386120 max 386120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386120 Ave neighs/atom = 48.265000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891871118691, Press = -0.108199465921171 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -36237.365 -36237.365 -36537.55 -36537.55 290.32765 290.32765 158826.3 158826.3 -538.40178 -538.40178 99000 -36227.551 -36227.551 -36532.543 -36532.543 294.97685 294.97685 158507.1 158507.1 926.96986 926.96986 Loop time of 284.033 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.898 hours/ns, 3.521 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.64 | 282.64 | 282.64 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11862 | 0.11862 | 0.11862 | 0.0 | 0.04 Output | 0.00020474 | 0.00020474 | 0.00020474 | 0.0 | 0.00 Modify | 1.1522 | 1.1522 | 1.1522 | 0.0 | 0.41 Other | | 0.124 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384424.0 ave 384424 max 384424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384424 Ave neighs/atom = 48.053000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.886270065855, Press = -0.307541835891604 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -36227.551 -36227.551 -36532.543 -36532.543 294.97685 294.97685 158507.1 158507.1 926.96986 926.96986 100000 -36229.656 -36229.656 -36533.715 -36533.715 294.07456 294.07456 158577.73 158577.73 876.36078 876.36078 Loop time of 284.14 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.928 hours/ns, 3.519 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.74 | 282.74 | 282.74 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11888 | 0.11888 | 0.11888 | 0.0 | 0.04 Output | 0.00018902 | 0.00018902 | 0.00018902 | 0.0 | 0.00 Modify | 1.1523 | 1.1523 | 1.1523 | 0.0 | 0.41 Other | | 0.1238 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386474.0 ave 386474 max 386474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386474 Ave neighs/atom = 48.309250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.884557724908, Press = 0.146124607730359 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -36229.656 -36229.656 -36533.715 -36533.715 294.07456 294.07456 158577.73 158577.73 876.36078 876.36078 101000 -36224.659 -36224.659 -36531.196 -36531.196 296.47192 296.47192 158676.77 158676.77 -108.45974 -108.45974 Loop time of 283.893 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.859 hours/ns, 3.522 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.5 | 282.5 | 282.5 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11747 | 0.11747 | 0.11747 | 0.0 | 0.04 Output | 0.00021324 | 0.00021324 | 0.00021324 | 0.0 | 0.00 Modify | 1.1486 | 1.1486 | 1.1486 | 0.0 | 0.40 Other | | 0.1237 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385484.0 ave 385484 max 385484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385484 Ave neighs/atom = 48.185500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898451644993, Press = -0.116234981337192 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -36224.659 -36224.659 -36531.196 -36531.196 296.47192 296.47192 158676.77 158676.77 -108.45974 -108.45974 102000 -36228.976 -36228.976 -36530.998 -36530.998 292.10412 292.10412 158685.96 158685.96 84.505703 84.505703 Loop time of 284.027 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.896 hours/ns, 3.521 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.64 | 282.64 | 282.64 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11766 | 0.11766 | 0.11766 | 0.0 | 0.04 Output | 0.00020179 | 0.00020179 | 0.00020179 | 0.0 | 0.00 Modify | 1.1489 | 1.1489 | 1.1489 | 0.0 | 0.40 Other | | 0.1236 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386310.0 ave 386310 max 386310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386310 Ave neighs/atom = 48.288750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888303728199, Press = -0.292450453993162 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -36228.976 -36228.976 -36530.998 -36530.998 292.10412 292.10412 158685.96 158685.96 84.505703 84.505703 103000 -36228.564 -36228.564 -36530.131 -36530.131 291.66456 291.66456 158500.61 158500.61 1093.5717 1093.5717 Loop time of 284.171 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.936 hours/ns, 3.519 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.78 | 282.78 | 282.78 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11782 | 0.11782 | 0.11782 | 0.0 | 0.04 Output | 0.00019883 | 0.00019883 | 0.00019883 | 0.0 | 0.00 Modify | 1.1498 | 1.1498 | 1.1498 | 0.0 | 0.40 Other | | 0.1237 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385208.0 ave 385208 max 385208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385208 Ave neighs/atom = 48.151000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891017278328, Press = -0.0474247201227709 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -36228.564 -36228.564 -36530.131 -36530.131 291.66456 291.66456 158500.61 158500.61 1093.5717 1093.5717 104000 -36226.73 -36226.73 -36530.691 -36530.691 293.98036 293.98036 158695.71 158695.71 130.6437 130.6437 Loop time of 283.792 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.831 hours/ns, 3.524 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.4 | 282.4 | 282.4 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11814 | 0.11814 | 0.11814 | 0.0 | 0.04 Output | 0.00020095 | 0.00020095 | 0.00020095 | 0.0 | 0.00 Modify | 1.1501 | 1.1501 | 1.1501 | 0.0 | 0.41 Other | | 0.1236 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386390.0 ave 386390 max 386390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386390 Ave neighs/atom = 48.298750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.882037963303, Press = -0.0648267078167783 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -36226.73 -36226.73 -36530.691 -36530.691 293.98036 293.98036 158695.71 158695.71 130.6437 130.6437 105000 -36230.244 -36230.244 -36532.586 -36532.586 292.41375 292.41375 158783.93 158783.93 -415.64513 -415.64513 Loop time of 284.062 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.906 hours/ns, 3.520 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 | 282.67 | 282.67 | 282.67 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11859 | 0.11859 | 0.11859 | 0.0 | 0.04 Output | 0.00020575 | 0.00020575 | 0.00020575 | 0.0 | 0.00 Modify | 1.1514 | 1.1514 | 1.1514 | 0.0 | 0.41 Other | | 0.1236 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385660.0 ave 385660 max 385660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385660 Ave neighs/atom = 48.207500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887765870721, Press = -0.0428171018496932 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -36230.244 -36230.244 -36532.586 -36532.586 292.41375 292.41375 158783.93 158783.93 -415.64513 -415.64513 106000 -36219.151 -36219.151 -36524.747 -36524.747 295.56175 295.56175 158561.81 158561.81 518.94536 518.94536 Loop time of 284.071 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.909 hours/ns, 3.520 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 | 282.68 | 282.68 | 282.68 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11845 | 0.11845 | 0.11845 | 0.0 | 0.04 Output | 0.00020155 | 0.00020155 | 0.00020155 | 0.0 | 0.00 Modify | 1.1524 | 1.1524 | 1.1524 | 0.0 | 0.41 Other | | 0.124 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385286.0 ave 385286 max 385286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385286 Ave neighs/atom = 48.160750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900735592454, Press = -0.0165768062277996 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -36219.151 -36219.151 -36524.747 -36524.747 295.56175 295.56175 158561.81 158561.81 518.94536 518.94536 107000 -36228.265 -36228.265 -36534.608 -36534.608 296.28399 296.28399 158682.15 158682.15 140.001 140.001 Loop time of 284.084 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.912 hours/ns, 3.520 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 | 282.69 | 282.69 | 282.69 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11878 | 0.11878 | 0.11878 | 0.0 | 0.04 Output | 0.00021211 | 0.00021211 | 0.00021211 | 0.0 | 0.00 Modify | 1.1524 | 1.1524 | 1.1524 | 0.0 | 0.41 Other | | 0.1241 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6729.00 ave 6729 max 6729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386634.0 ave 386634 max 386634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386634 Ave neighs/atom = 48.329250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.914439429589, Press = 0.146720308482932 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -36228.265 -36228.265 -36534.608 -36534.608 296.28399 296.28399 158682.15 158682.15 140.001 140.001 108000 -36229.879 -36229.879 -36533.034 -36533.034 293.19978 293.19978 158775.55 158775.55 -238.14261 -238.14261 Loop time of 283.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.861 hours/ns, 3.522 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.51 | 282.51 | 282.51 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1187 | 0.1187 | 0.1187 | 0.0 | 0.04 Output | 0.00019083 | 0.00019083 | 0.00019083 | 0.0 | 0.00 Modify | 1.152 | 1.152 | 1.152 | 0.0 | 0.41 Other | | 0.1239 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385564.0 ave 385564 max 385564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385564 Ave neighs/atom = 48.195500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91474374854, Press = -0.0970026872995217 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -36229.879 -36229.879 -36533.034 -36533.034 293.19978 293.19978 158775.55 158775.55 -238.14261 -238.14261 109000 -36224.411 -36224.411 -36531.275 -36531.275 296.78686 296.78686 158754.46 158754.46 -151.62973 -151.62973 Loop time of 283.884 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.857 hours/ns, 3.523 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 | 282.49 | 282.49 | 282.49 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11737 | 0.11737 | 0.11737 | 0.0 | 0.04 Output | 0.00021188 | 0.00021188 | 0.00021188 | 0.0 | 0.00 Modify | 1.1487 | 1.1487 | 1.1487 | 0.0 | 0.40 Other | | 0.1233 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385056.0 ave 385056 max 385056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385056 Ave neighs/atom = 48.132000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.922827654865, Press = -0.0597481958275019 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -36224.411 -36224.411 -36531.275 -36531.275 296.78686 296.78686 158754.46 158754.46 -151.62973 -151.62973 110000 -36230.25 -36230.25 -36534.878 -36534.878 294.62497 294.62497 158594.26 158594.26 528.80279 528.80279 Loop time of 283.954 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.876 hours/ns, 3.522 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.56 | 282.56 | 282.56 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11848 | 0.11848 | 0.11848 | 0.0 | 0.04 Output | 0.00019887 | 0.00019887 | 0.00019887 | 0.0 | 0.00 Modify | 1.1489 | 1.1489 | 1.1489 | 0.0 | 0.40 Other | | 0.1235 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385152.0 ave 385152 max 385152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385152 Ave neighs/atom = 48.144000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.92419072918, Press = -0.0982207362238593 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -36230.25 -36230.25 -36534.878 -36534.878 294.62497 294.62497 158594.26 158594.26 528.80279 528.80279 111000 -36220.067 -36220.067 -36531.096 -36531.096 300.81572 300.81572 158674.42 158674.42 127.89526 127.89526 Loop time of 284.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.925 hours/ns, 3.520 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 | 282.74 | 282.74 | 282.74 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11783 | 0.11783 | 0.11783 | 0.0 | 0.04 Output | 0.0001997 | 0.0001997 | 0.0001997 | 0.0 | 0.00 Modify | 1.1496 | 1.1496 | 1.1496 | 0.0 | 0.40 Other | | 0.1238 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385872.0 ave 385872 max 385872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385872 Ave neighs/atom = 48.234000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.932500803493, Press = 0.0437763060794202 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -36220.067 -36220.067 -36531.096 -36531.096 300.81572 300.81572 158674.42 158674.42 127.89526 127.89526 112000 -36229.776 -36229.776 -36530.705 -36530.705 291.0474 291.0474 158740.22 158740.22 -39.156764 -39.156764 Loop time of 283.937 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.871 hours/ns, 3.522 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.54 | 282.54 | 282.54 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11836 | 0.11836 | 0.11836 | 0.0 | 0.04 Output | 0.00020309 | 0.00020309 | 0.00020309 | 0.0 | 0.00 Modify | 1.1505 | 1.1505 | 1.1505 | 0.0 | 0.41 Other | | 0.124 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385576.0 ave 385576 max 385576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385576 Ave neighs/atom = 48.197000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.945298844481, Press = -0.0395714333256429 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -36229.776 -36229.776 -36530.705 -36530.705 291.0474 291.0474 158740.22 158740.22 -39.156764 -39.156764 113000 -36221.463 -36221.463 -36524.245 -36524.245 292.83924 292.83924 158647.29 158647.29 -29.59083 -29.59083 Loop time of 284.105 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.918 hours/ns, 3.520 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 | 282.71 | 282.71 | 282.71 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11864 | 0.11864 | 0.11864 | 0.0 | 0.04 Output | 0.0002056 | 0.0002056 | 0.0002056 | 0.0 | 0.00 Modify | 1.1512 | 1.1512 | 1.1512 | 0.0 | 0.41 Other | | 0.1238 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385128.0 ave 385128 max 385128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385128 Ave neighs/atom = 48.141000 Neighbor list builds = 0 Dangerous builds = 0 158693.848438479 LAMMPS calculation completed