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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213918 35.213918 35.213918) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213918 35.213918 35.213918) create_atoms CPU = 0.007 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43665.9620060214 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_700541006254_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43665.962 43665.962 3200.8815 3200.8815 1000 -17530.499 -17530.499 -17660.845 -17660.845 252.16364 252.16364 44058.223 44058.223 -1339.2419 -1339.2419 Loop time of 345.105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.250 ns/day, 95.863 hours/ns, 2.898 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 344.1 | 344.1 | 344.1 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15888 | 0.15888 | 0.15888 | 0.0 | 0.05 Output | 0.00021928 | 0.00021928 | 0.00021928 | 0.0 | 0.00 Modify | 0.74576 | 0.74576 | 0.74576 | 0.0 | 0.22 Other | | 0.1023 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17530.499 -17530.499 -17660.845 -17660.845 252.16364 252.16364 44058.223 44058.223 -1339.2419 -1339.2419 2000 -17537.346 -17537.346 -17671.831 -17671.831 260.16985 260.16985 44000.767 44000.767 320.0991 320.0991 Loop time of 361.403 on 1 procs for 1000 steps with 4000 atoms Performance: 0.239 ns/day, 100.390 hours/ns, 2.767 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 360.41 | 360.41 | 360.41 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1541 | 0.1541 | 0.1541 | 0.0 | 0.04 Output | 0.00021201 | 0.00021201 | 0.00021201 | 0.0 | 0.00 Modify | 0.74311 | 0.74311 | 0.74311 | 0.0 | 0.21 Other | | 0.1009 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313942.0 ave 313942 max 313942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313942 Ave neighs/atom = 78.485500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17537.346 -17537.346 -17671.831 -17671.831 260.16985 260.16985 44000.767 44000.767 320.0991 320.0991 3000 -17537.796 -17537.796 -17667.032 -17667.032 250.0161 250.0161 44009.652 44009.652 259.61992 259.61992 Loop time of 356.184 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.940 hours/ns, 2.808 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 355.2 | 355.2 | 355.2 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15432 | 0.15432 | 0.15432 | 0.0 | 0.04 Output | 0.00021205 | 0.00021205 | 0.00021205 | 0.0 | 0.00 Modify | 0.72809 | 0.72809 | 0.72809 | 0.0 | 0.20 Other | | 0.1005 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314020.0 ave 314020 max 314020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314020 Ave neighs/atom = 78.505000 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 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17537.796 -17537.796 -17667.032 -17667.032 250.0161 250.0161 44009.652 44009.652 259.61992 259.61992 4000 -17535.167 -17535.167 -17662.25 -17662.25 245.85079 245.85079 44018.288 44018.288 246.54326 246.54326 Loop time of 377.435 on 1 procs for 1000 steps with 4000 atoms Performance: 0.229 ns/day, 104.843 hours/ns, 2.649 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 376.39 | 376.39 | 376.39 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16051 | 0.16051 | 0.16051 | 0.0 | 0.04 Output | 0.00021436 | 0.00021436 | 0.00021436 | 0.0 | 0.00 Modify | 0.78471 | 0.78471 | 0.78471 | 0.0 | 0.21 Other | | 0.1042 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313898.0 ave 313898 max 313898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313898 Ave neighs/atom = 78.474500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17535.167 -17535.167 -17662.25 -17662.25 245.85079 245.85079 44018.288 44018.288 246.54326 246.54326 5000 -17539.193 -17539.193 -17669.664 -17669.664 252.40662 252.40662 43989.487 43989.487 975.55725 975.55725 Loop time of 387.146 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.541 hours/ns, 2.583 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 386.07 | 386.07 | 386.07 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16125 | 0.16125 | 0.16125 | 0.0 | 0.04 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.00 Modify | 0.80791 | 0.80791 | 0.80791 | 0.0 | 0.21 Other | | 0.1051 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314042.0 ave 314042 max 314042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314042 Ave neighs/atom = 78.510500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.097662893274, Press = -498.346784542127 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17539.193 -17539.193 -17669.664 -17669.664 252.40662 252.40662 43989.487 43989.487 975.55725 975.55725 6000 -17534.406 -17534.406 -17665.749 -17665.749 254.09127 254.09127 44070.664 44070.664 -2187.5146 -2187.5146 Loop time of 386.568 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.380 hours/ns, 2.587 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 385.48 | 385.48 | 385.48 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16139 | 0.16139 | 0.16139 | 0.0 | 0.04 Output | 0.00023483 | 0.00023483 | 0.00023483 | 0.0 | 0.00 Modify | 0.81924 | 0.81924 | 0.81924 | 0.0 | 0.21 Other | | 0.1042 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313874.0 ave 313874 max 313874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313874 Ave neighs/atom = 78.468500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.846858820045, Press = -29.1989617746148 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17534.406 -17534.406 -17665.749 -17665.749 254.09127 254.09127 44070.664 44070.664 -2187.5146 -2187.5146 7000 -17538.388 -17538.388 -17666.39 -17666.39 247.6275 247.6275 43961.244 43961.244 2248.283 2248.283 Loop time of 385.584 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.107 hours/ns, 2.593 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 384.49 | 384.49 | 384.49 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16291 | 0.16291 | 0.16291 | 0.0 | 0.04 Output | 0.00024523 | 0.00024523 | 0.00024523 | 0.0 | 0.00 Modify | 0.82808 | 0.82808 | 0.82808 | 0.0 | 0.21 Other | | 0.1052 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313852.0 ave 313852 max 313852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313852 Ave neighs/atom = 78.463000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.990971643854, Press = 8.25624546397198 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17538.388 -17538.388 -17666.39 -17666.39 247.6275 247.6275 43961.244 43961.244 2248.283 2248.283 8000 -17536.632 -17536.632 -17666.325 -17666.325 250.90011 250.90011 44022.148 44022.148 -208.45777 -208.45777 Loop time of 375.175 on 1 procs for 1000 steps with 4000 atoms Performance: 0.230 ns/day, 104.215 hours/ns, 2.665 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 374.12 | 374.12 | 374.12 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15844 | 0.15844 | 0.15844 | 0.0 | 0.04 Output | 0.00017848 | 0.00017848 | 0.00017848 | 0.0 | 0.00 Modify | 0.7965 | 0.7965 | 0.7965 | 0.0 | 0.21 Other | | 0.1029 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313996.0 ave 313996 max 313996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313996 Ave neighs/atom = 78.499000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.881800534096, Press = -18.5768294810073 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17536.632 -17536.632 -17666.325 -17666.325 250.90011 250.90011 44022.148 44022.148 -208.45777 -208.45777 9000 -17540.336 -17540.336 -17672.459 -17672.459 255.60206 255.60206 44017.373 44017.373 -530.17106 -530.17106 Loop time of 364.554 on 1 procs for 1000 steps with 4000 atoms Performance: 0.237 ns/day, 101.265 hours/ns, 2.743 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 363.53 | 363.53 | 363.53 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15564 | 0.15564 | 0.15564 | 0.0 | 0.04 Output | 0.0002278 | 0.0002278 | 0.0002278 | 0.0 | 0.00 Modify | 0.76376 | 0.76376 | 0.76376 | 0.0 | 0.21 Other | | 0.101 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313880.0 ave 313880 max 313880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313880 Ave neighs/atom = 78.470000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.491458986187, Press = -4.40863378229289 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17540.336 -17540.336 -17672.459 -17672.459 255.60206 255.60206 44017.373 44017.373 -530.17106 -530.17106 10000 -17536.131 -17536.131 -17665.818 -17665.818 250.88837 250.88837 44006.832 44006.832 440.41955 440.41955 Loop time of 374.194 on 1 procs for 1000 steps with 4000 atoms Performance: 0.231 ns/day, 103.943 hours/ns, 2.672 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 373.14 | 373.14 | 373.14 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15936 | 0.15936 | 0.15936 | 0.0 | 0.04 Output | 0.00027805 | 0.00027805 | 0.00027805 | 0.0 | 0.00 Modify | 0.79346 | 0.79346 | 0.79346 | 0.0 | 0.21 Other | | 0.1041 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313726.0 ave 313726 max 313726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313726 Ave neighs/atom = 78.431500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.550661093664, Press = -6.86478094278272 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17536.131 -17536.131 -17665.818 -17665.818 250.88837 250.88837 44006.832 44006.832 440.41955 440.41955 11000 -17539.834 -17539.834 -17670.694 -17670.694 253.15928 253.15928 44018.373 44018.373 -376.83231 -376.83231 Loop time of 345.807 on 1 procs for 1000 steps with 4000 atoms Performance: 0.250 ns/day, 96.057 hours/ns, 2.892 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 344.85 | 344.85 | 344.85 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14934 | 0.14934 | 0.14934 | 0.0 | 0.04 Output | 0.00017651 | 0.00017651 | 0.00017651 | 0.0 | 0.00 Modify | 0.70635 | 0.70635 | 0.70635 | 0.0 | 0.20 Other | | 0.0974 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313920.0 ave 313920 max 313920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313920 Ave neighs/atom = 78.480000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.374932339599, Press = -6.13350192592857 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17539.834 -17539.834 -17670.694 -17670.694 253.15928 253.15928 44018.373 44018.373 -376.83231 -376.83231 12000 -17538.453 -17538.453 -17664.608 -17664.608 244.05569 244.05569 44009.752 44009.752 392.28499 392.28499 Loop time of 385.522 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.089 hours/ns, 2.594 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 384.42 | 384.42 | 384.42 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16426 | 0.16426 | 0.16426 | 0.0 | 0.04 Output | 0.00021946 | 0.00021946 | 0.00021946 | 0.0 | 0.00 Modify | 0.83373 | 0.83373 | 0.83373 | 0.0 | 0.22 Other | | 0.1068 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313824.0 ave 313824 max 313824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313824 Ave neighs/atom = 78.456000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.412959599516, Press = -1.89479265553043 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17538.453 -17538.453 -17664.608 -17664.608 244.05569 244.05569 44009.752 44009.752 392.28499 392.28499 13000 -17535.523 -17535.523 -17665.375 -17665.375 251.20762 251.20762 43988.753 43988.753 1350.5635 1350.5635 Loop time of 360.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.240 ns/day, 100.064 hours/ns, 2.776 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 359.22 | 359.22 | 359.22 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15381 | 0.15381 | 0.15381 | 0.0 | 0.04 Output | 0.00022476 | 0.00022476 | 0.00022476 | 0.0 | 0.00 Modify | 0.75054 | 0.75054 | 0.75054 | 0.0 | 0.21 Other | | 0.1005 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313904.0 ave 313904 max 313904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313904 Ave neighs/atom = 78.476000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.457433593891, Press = -6.81329907717426 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17535.523 -17535.523 -17665.375 -17665.375 251.20762 251.20762 43988.753 43988.753 1350.5635 1350.5635 14000 -17536.898 -17536.898 -17667.668 -17667.668 252.98175 252.98175 44061.341 44061.341 -1938.5119 -1938.5119 Loop time of 363.658 on 1 procs for 1000 steps with 4000 atoms Performance: 0.238 ns/day, 101.016 hours/ns, 2.750 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 362.63 | 362.63 | 362.63 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15637 | 0.15637 | 0.15637 | 0.0 | 0.04 Output | 0.00017598 | 0.00017598 | 0.00017598 | 0.0 | 0.00 Modify | 0.7692 | 0.7692 | 0.7692 | 0.0 | 0.21 Other | | 0.1004 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313972.0 ave 313972 max 313972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313972 Ave neighs/atom = 78.493000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.726353640222, Press = -3.38179403934388 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17536.898 -17536.898 -17667.668 -17667.668 252.98175 252.98175 44061.341 44061.341 -1938.5119 -1938.5119 15000 -17537.062 -17537.062 -17668.433 -17668.433 254.14503 254.14503 43972.741 43972.741 1744.8885 1744.8885 Loop time of 348.317 on 1 procs for 1000 steps with 4000 atoms Performance: 0.248 ns/day, 96.755 hours/ns, 2.871 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 347.34 | 347.34 | 347.34 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15239 | 0.15239 | 0.15239 | 0.0 | 0.04 Output | 0.00022813 | 0.00022813 | 0.00022813 | 0.0 | 0.00 Modify | 0.72634 | 0.72634 | 0.72634 | 0.0 | 0.21 Other | | 0.09864 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313834.0 ave 313834 max 313834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313834 Ave neighs/atom = 78.458500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.85847130488, Press = 0.432440534523179 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17537.062 -17537.062 -17668.433 -17668.433 254.14503 254.14503 43972.741 43972.741 1744.8885 1744.8885 16000 -17540.365 -17540.365 -17670.572 -17670.572 251.894 251.894 44023.033 44023.033 -605.56051 -605.56051 Loop time of 359.723 on 1 procs for 1000 steps with 4000 atoms Performance: 0.240 ns/day, 99.923 hours/ns, 2.780 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 358.72 | 358.72 | 358.72 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1554 | 0.1554 | 0.1554 | 0.0 | 0.04 Output | 0.00028463 | 0.00028463 | 0.00028463 | 0.0 | 0.00 Modify | 0.74842 | 0.74842 | 0.74842 | 0.0 | 0.21 Other | | 0.1002 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313922.0 ave 313922 max 313922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313922 Ave neighs/atom = 78.480500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.959532978936, Press = -5.85367723479301 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17540.365 -17540.365 -17670.572 -17670.572 251.894 251.894 44023.033 44023.033 -605.56051 -605.56051 17000 -17535.91 -17535.91 -17667.108 -17667.108 253.81126 253.81126 44025.379 44025.379 -308.65886 -308.65886 Loop time of 330.978 on 1 procs for 1000 steps with 4000 atoms Performance: 0.261 ns/day, 91.938 hours/ns, 3.021 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 330.07 | 330.07 | 330.07 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14502 | 0.14502 | 0.14502 | 0.0 | 0.04 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.67173 | 0.67173 | 0.67173 | 0.0 | 0.20 Other | | 0.09545 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313782.0 ave 313782 max 313782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313782 Ave neighs/atom = 78.445500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.948232998695, Press = 0.137084565895328 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17535.91 -17535.91 -17667.108 -17667.108 253.81126 253.81126 44025.379 44025.379 -308.65886 -308.65886 18000 -17536.396 -17536.396 -17667.074 -17667.074 252.80406 252.80406 43990.575 43990.575 1096.4781 1096.4781 Loop time of 327.204 on 1 procs for 1000 steps with 4000 atoms Performance: 0.264 ns/day, 90.890 hours/ns, 3.056 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.31 | 326.31 | 326.31 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14283 | 0.14283 | 0.14283 | 0.0 | 0.04 Output | 0.00017862 | 0.00017862 | 0.00017862 | 0.0 | 0.00 Modify | 0.65874 | 0.65874 | 0.65874 | 0.0 | 0.20 Other | | 0.09573 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313816.0 ave 313816 max 313816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313816 Ave neighs/atom = 78.454000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.985931439265, Press = -4.5824527532938 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17536.396 -17536.396 -17667.074 -17667.074 252.80406 252.80406 43990.575 43990.575 1096.4781 1096.4781 19000 -17536.086 -17536.086 -17667.923 -17667.923 255.04798 255.04798 44058.83 44058.83 -1794.2248 -1794.2248 Loop time of 339.126 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.202 hours/ns, 2.949 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 338.19 | 338.19 | 338.19 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14816 | 0.14816 | 0.14816 | 0.0 | 0.04 Output | 0.00018147 | 0.00018147 | 0.00018147 | 0.0 | 0.00 Modify | 0.69458 | 0.69458 | 0.69458 | 0.0 | 0.20 Other | | 0.09804 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313862.0 ave 313862 max 313862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313862 Ave neighs/atom = 78.465500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.048979789493, Press = -2.12142225691221 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17536.086 -17536.086 -17667.923 -17667.923 255.04798 255.04798 44058.83 44058.83 -1794.2248 -1794.2248 20000 -17539.694 -17539.694 -17667.009 -17667.009 246.29967 246.29967 43976.748 43976.748 1565.706 1565.706 Loop time of 384.895 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 106.915 hours/ns, 2.598 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 383.81 | 383.81 | 383.81 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1614 | 0.1614 | 0.1614 | 0.0 | 0.04 Output | 0.00017944 | 0.00017944 | 0.00017944 | 0.0 | 0.00 Modify | 0.81857 | 0.81857 | 0.81857 | 0.0 | 0.21 Other | | 0.104 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313822.0 ave 313822 max 313822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313822 Ave neighs/atom = 78.455500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.114833476752, Press = -0.558205510825224 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17539.694 -17539.694 -17667.009 -17667.009 246.29967 246.29967 43976.748 43976.748 1565.706 1565.706 21000 -17539.346 -17539.346 -17669.481 -17669.481 251.75431 251.75431 44029.599 44029.599 -770.327 -770.327 Loop time of 384.533 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.815 hours/ns, 2.601 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 383.44 | 383.44 | 383.44 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16298 | 0.16298 | 0.16298 | 0.0 | 0.04 Output | 0.00017674 | 0.00017674 | 0.00017674 | 0.0 | 0.00 Modify | 0.82482 | 0.82482 | 0.82482 | 0.0 | 0.21 Other | | 0.1041 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313976.0 ave 313976 max 313976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313976 Ave neighs/atom = 78.494000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.0939056389, Press = -5.20976481226674 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17539.346 -17539.346 -17669.481 -17669.481 251.75431 251.75431 44029.599 44029.599 -770.327 -770.327 22000 -17536.286 -17536.286 -17669.744 -17669.744 258.18512 258.18512 44032.873 44032.873 -906.37823 -906.37823 Loop time of 332.141 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.262 hours/ns, 3.011 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 331.23 | 331.23 | 331.23 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.144 | 0.144 | 0.144 | 0.0 | 0.04 Output | 0.00017652 | 0.00017652 | 0.00017652 | 0.0 | 0.00 Modify | 0.67559 | 0.67559 | 0.67559 | 0.0 | 0.20 Other | | 0.09576 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313798.0 ave 313798 max 313798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313798 Ave neighs/atom = 78.449500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.997341075068, Press = 1.80713956744812 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17536.286 -17536.286 -17669.744 -17669.744 258.18512 258.18512 44032.873 44032.873 -906.37823 -906.37823 23000 -17538.907 -17538.907 -17669.325 -17669.325 252.30284 252.30284 43966.403 43966.403 1842.9736 1842.9736 Loop time of 329.892 on 1 procs for 1000 steps with 4000 atoms Performance: 0.262 ns/day, 91.637 hours/ns, 3.031 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 328.99 | 328.99 | 328.99 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14329 | 0.14329 | 0.14329 | 0.0 | 0.04 Output | 0.00017923 | 0.00017923 | 0.00017923 | 0.0 | 0.00 Modify | 0.6674 | 0.6674 | 0.6674 | 0.0 | 0.20 Other | | 0.09533 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313856.0 ave 313856 max 313856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313856 Ave neighs/atom = 78.464000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.978153431078, Press = -2.90158805776569 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17538.907 -17538.907 -17669.325 -17669.325 252.30284 252.30284 43966.403 43966.403 1842.9736 1842.9736 24000 -17535.405 -17535.405 -17667.923 -17667.923 256.36597 256.36597 44038.614 44038.614 -1055.5324 -1055.5324 Loop time of 346.803 on 1 procs for 1000 steps with 4000 atoms Performance: 0.249 ns/day, 96.334 hours/ns, 2.883 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 345.84 | 345.84 | 345.84 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15002 | 0.15002 | 0.15002 | 0.0 | 0.04 Output | 0.00017621 | 0.00017621 | 0.00017621 | 0.0 | 0.00 Modify | 0.71846 | 0.71846 | 0.71846 | 0.0 | 0.21 Other | | 0.09925 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313920.0 ave 313920 max 313920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313920 Ave neighs/atom = 78.480000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.026647538296, Press = -1.72248041899207 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17535.405 -17535.405 -17667.923 -17667.923 256.36597 256.36597 44038.614 44038.614 -1055.5324 -1055.5324 25000 -17541.21 -17541.21 -17669.797 -17669.797 248.76002 248.76002 43997.634 43997.634 471.38223 471.38223 Loop time of 361.252 on 1 procs for 1000 steps with 4000 atoms Performance: 0.239 ns/day, 100.348 hours/ns, 2.768 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 360.24 | 360.24 | 360.24 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15475 | 0.15475 | 0.15475 | 0.0 | 0.04 Output | 0.00017945 | 0.00017945 | 0.00017945 | 0.0 | 0.00 Modify | 0.75551 | 0.75551 | 0.75551 | 0.0 | 0.21 Other | | 0.1001 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313796.0 ave 313796 max 313796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313796 Ave neighs/atom = 78.449000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.002104375007, Press = -0.515097838275721 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17541.21 -17541.21 -17669.797 -17669.797 248.76002 248.76002 43997.634 43997.634 471.38223 471.38223 26000 -17538.36 -17538.36 -17666.879 -17666.879 248.62736 248.62736 44007.754 44007.754 376.70757 376.70757 Loop time of 375.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.230 ns/day, 104.172 hours/ns, 2.667 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 373.97 | 373.97 | 373.97 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15899 | 0.15899 | 0.15899 | 0.0 | 0.04 Output | 0.00017863 | 0.00017863 | 0.00017863 | 0.0 | 0.00 Modify | 0.79046 | 0.79046 | 0.79046 | 0.0 | 0.21 Other | | 0.1037 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313826.0 ave 313826 max 313826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313826 Ave neighs/atom = 78.456500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.002446257881, Press = -2.43442262251778 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17538.36 -17538.36 -17666.879 -17666.879 248.62736 248.62736 44007.754 44007.754 376.70757 376.70757 27000 -17533.128 -17533.128 -17667.779 -17667.779 260.49156 260.49156 44079.326 44079.326 -2710.7301 -2710.7301 Loop time of 383.338 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.483 hours/ns, 2.609 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 382.26 | 382.26 | 382.26 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16124 | 0.16124 | 0.16124 | 0.0 | 0.04 Output | 0.00022649 | 0.00022649 | 0.00022649 | 0.0 | 0.00 Modify | 0.81594 | 0.81594 | 0.81594 | 0.0 | 0.21 Other | | 0.1035 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313838.0 ave 313838 max 313838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313838 Ave neighs/atom = 78.459500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.054681802283, Press = 0.301440270556271 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17533.128 -17533.128 -17667.779 -17667.779 260.49156 260.49156 44079.326 44079.326 -2710.7301 -2710.7301 28000 -17537.713 -17537.713 -17667.266 -17667.266 250.62909 250.62909 43939.122 43939.122 3234.0689 3234.0689 Loop time of 382.319 on 1 procs for 1000 steps with 4000 atoms Performance: 0.226 ns/day, 106.200 hours/ns, 2.616 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 381.23 | 381.23 | 381.23 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.161 | 0.161 | 0.161 | 0.0 | 0.04 Output | 0.00021837 | 0.00021837 | 0.00021837 | 0.0 | 0.00 Modify | 0.81844 | 0.81844 | 0.81844 | 0.0 | 0.21 Other | | 0.1057 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313792.0 ave 313792 max 313792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313792 Ave neighs/atom = 78.448000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.144601956611, Press = -1.21678036922472 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17537.713 -17537.713 -17667.266 -17667.266 250.62909 250.62909 43939.122 43939.122 3234.0689 3234.0689 29000 -17534.492 -17534.492 -17666.581 -17666.581 255.53519 255.53519 44056.118 44056.118 -1612.9668 -1612.9668 Loop time of 369.187 on 1 procs for 1000 steps with 4000 atoms Performance: 0.234 ns/day, 102.552 hours/ns, 2.709 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 368.16 | 368.16 | 368.16 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15521 | 0.15521 | 0.15521 | 0.0 | 0.04 Output | 0.00018046 | 0.00018046 | 0.00018046 | 0.0 | 0.00 Modify | 0.76995 | 0.76995 | 0.76995 | 0.0 | 0.21 Other | | 0.1027 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314016.0 ave 314016 max 314016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314016 Ave neighs/atom = 78.504000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.141516872379, Press = -2.6249187712213 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17534.492 -17534.492 -17666.581 -17666.581 255.53519 255.53519 44056.118 44056.118 -1612.9668 -1612.9668 30000 -17538.275 -17538.275 -17669.055 -17669.055 253.00236 253.00236 44008.065 44008.065 142.90479 142.90479 Loop time of 329.885 on 1 procs for 1000 steps with 4000 atoms Performance: 0.262 ns/day, 91.635 hours/ns, 3.031 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 328.98 | 328.98 | 328.98 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14243 | 0.14243 | 0.14243 | 0.0 | 0.04 Output | 0.00047129 | 0.00047129 | 0.00047129 | 0.0 | 0.00 Modify | 0.66865 | 0.66865 | 0.66865 | 0.0 | 0.20 Other | | 0.09616 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313862.0 ave 313862 max 313862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313862 Ave neighs/atom = 78.465500 Neighbor list builds = 0 Dangerous builds = 0 44014.6254321398 LAMMPS calculation completed