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 = 6.5814195 6.5814195 6.5814195 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (65.814195 65.814195 65.814195) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (65.814195 65.814195 65.814195) create_atoms CPU = 0.014 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 285074.72533011 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_129364204512_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.307 | 4.307 | 4.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -24753.723 -24753.723 -25077.505 -25077.505 313.15 313.15 285074.73 285074.73 1213.1442 1213.1442 1000 -24403.764 -24403.764 -24748.945 -24748.945 333.84631 333.84631 287931.58 287931.58 -536.44651 -536.44651 Loop time of 133.754 on 1 procs for 1000 steps with 8000 atoms Performance: 0.646 ns/day, 37.154 hours/ns, 7.476 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.01 | 132.01 | 132.01 | 0.0 | 98.70 Neigh | 0.060126 | 0.060126 | 0.060126 | 0.0 | 0.04 Comm | 0.20925 | 0.20925 | 0.20925 | 0.0 | 0.16 Output | 0.00032242 | 0.00032242 | 0.00032242 | 0.0 | 0.00 Modify | 1.3112 | 1.3112 | 1.3112 | 0.0 | 0.98 Other | | 0.1604 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6721.00 ave 6721 max 6721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281784.0 ave 281784 max 281784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281784 Ave neighs/atom = 35.223000 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -24403.764 -24403.764 -24748.945 -24748.945 333.84631 333.84631 287931.58 287931.58 -536.44651 -536.44651 2000 -24417.139 -24417.139 -24729.453 -24729.453 302.05781 302.05781 287734.55 287734.55 286.71923 286.71923 Loop time of 134.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.644 ns/day, 37.264 hours/ns, 7.454 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.32 | 132.32 | 132.32 | 0.0 | 98.64 Neigh | 0.1812 | 0.1812 | 0.1812 | 0.0 | 0.14 Comm | 0.21088 | 0.21088 | 0.21088 | 0.0 | 0.16 Output | 0.00026275 | 0.00026275 | 0.00026275 | 0.0 | 0.00 Modify | 1.2797 | 1.2797 | 1.2797 | 0.0 | 0.95 Other | | 0.1583 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6718.00 ave 6718 max 6718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282510.0 ave 282510 max 282510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282510 Ave neighs/atom = 35.313750 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -24417.139 -24417.139 -24729.453 -24729.453 302.05781 302.05781 287734.55 287734.55 286.71923 286.71923 3000 -24407.269 -24407.269 -24738.728 -24738.728 320.57531 320.57531 287836.47 287836.47 -128.59848 -128.59848 Loop time of 134.319 on 1 procs for 1000 steps with 8000 atoms Performance: 0.643 ns/day, 37.311 hours/ns, 7.445 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.49 | 132.49 | 132.49 | 0.0 | 98.64 Neigh | 0.18107 | 0.18107 | 0.18107 | 0.0 | 0.13 Comm | 0.21094 | 0.21094 | 0.21094 | 0.0 | 0.16 Output | 0.00026159 | 0.00026159 | 0.00026159 | 0.0 | 0.00 Modify | 1.2808 | 1.2808 | 1.2808 | 0.0 | 0.95 Other | | 0.1587 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6721.00 ave 6721 max 6721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282886.0 ave 282886 max 282886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282886 Ave neighs/atom = 35.360750 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -24407.269 -24407.269 -24738.728 -24738.728 320.57531 320.57531 287836.47 287836.47 -128.59848 -128.59848 4000 -24397.664 -24397.664 -24741.728 -24741.728 332.76538 332.76538 288200.48 288200.48 -20.513056 -20.513056 Loop time of 134.172 on 1 procs for 1000 steps with 8000 atoms Performance: 0.644 ns/day, 37.270 hours/ns, 7.453 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.34 | 132.34 | 132.34 | 0.0 | 98.63 Neigh | 0.18139 | 0.18139 | 0.18139 | 0.0 | 0.14 Comm | 0.21214 | 0.21214 | 0.21214 | 0.0 | 0.16 Output | 0.00031402 | 0.00031402 | 0.00031402 | 0.0 | 0.00 Modify | 1.2795 | 1.2795 | 1.2795 | 0.0 | 0.95 Other | | 0.1581 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6715.00 ave 6715 max 6715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283750.0 ave 283750 max 283750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283750 Ave neighs/atom = 35.468750 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -24397.664 -24397.664 -24741.728 -24741.728 332.76538 332.76538 288200.48 288200.48 -20.513056 -20.513056 5000 -24427.189 -24427.189 -24741.705 -24741.705 304.18798 304.18798 287899.06 287899.06 -25.520183 -25.520183 Loop time of 133.997 on 1 procs for 1000 steps with 8000 atoms Performance: 0.645 ns/day, 37.221 hours/ns, 7.463 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.17 | 132.17 | 132.17 | 0.0 | 98.63 Neigh | 0.18092 | 0.18092 | 0.18092 | 0.0 | 0.14 Comm | 0.20977 | 0.20977 | 0.20977 | 0.0 | 0.16 Output | 0.00022421 | 0.00022421 | 0.00022421 | 0.0 | 0.00 Modify | 1.282 | 1.282 | 1.282 | 0.0 | 0.96 Other | | 0.158 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6718.00 ave 6718 max 6718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282286.0 ave 282286 max 282286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282286 Ave neighs/atom = 35.285750 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 307.487665256515, Press = 1.47178985230638 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -24427.189 -24427.189 -24741.705 -24741.705 304.18798 304.18798 287899.06 287899.06 -25.520183 -25.520183 6000 -24415.464 -24415.464 -24733.461 -24733.461 307.55508 307.55508 287870.83 287870.83 -101.79716 -101.79716 Loop time of 134.122 on 1 procs for 1000 steps with 8000 atoms Performance: 0.644 ns/day, 37.256 hours/ns, 7.456 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.26 | 132.26 | 132.26 | 0.0 | 98.61 Neigh | 0.18116 | 0.18116 | 0.18116 | 0.0 | 0.14 Comm | 0.21069 | 0.21069 | 0.21069 | 0.0 | 0.16 Output | 0.00028176 | 0.00028176 | 0.00028176 | 0.0 | 0.00 Modify | 1.3117 | 1.3117 | 1.3117 | 0.0 | 0.98 Other | | 0.1586 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6724.00 ave 6724 max 6724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283078.0 ave 283078 max 283078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283078 Ave neighs/atom = 35.384750 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 311.75790714509, Press = 4.00156099288376 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -24415.464 -24415.464 -24733.461 -24733.461 307.55508 307.55508 287870.83 287870.83 -101.79716 -101.79716 7000 -24423.679 -24423.679 -24741.205 -24741.205 307.09935 307.09935 287788.73 287788.73 129.80028 129.80028 Loop time of 134.041 on 1 procs for 1000 steps with 8000 atoms Performance: 0.645 ns/day, 37.234 hours/ns, 7.460 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.18 | 132.18 | 132.18 | 0.0 | 98.61 Neigh | 0.18082 | 0.18082 | 0.18082 | 0.0 | 0.13 Comm | 0.21242 | 0.21242 | 0.21242 | 0.0 | 0.16 Output | 0.0002238 | 0.0002238 | 0.0002238 | 0.0 | 0.00 Modify | 1.3105 | 1.3105 | 1.3105 | 0.0 | 0.98 Other | | 0.1586 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6707.00 ave 6707 max 6707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282258.0 ave 282258 max 282258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282258 Ave neighs/atom = 35.282250 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.864404463685, Press = -2.24301342005875 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -24423.679 -24423.679 -24741.205 -24741.205 307.09935 307.09935 287788.73 287788.73 129.80028 129.80028 8000 -24419.488 -24419.488 -24746.517 -24746.517 316.29047 316.29047 287884.12 287884.12 53.12516 53.12516 Loop time of 134.017 on 1 procs for 1000 steps with 8000 atoms Performance: 0.645 ns/day, 37.227 hours/ns, 7.462 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.15 | 132.15 | 132.15 | 0.0 | 98.61 Neigh | 0.18086 | 0.18086 | 0.18086 | 0.0 | 0.13 Comm | 0.21035 | 0.21035 | 0.21035 | 0.0 | 0.16 Output | 0.0002231 | 0.0002231 | 0.0002231 | 0.0 | 0.00 Modify | 1.3145 | 1.3145 | 1.3145 | 0.0 | 0.98 Other | | 0.1578 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6721.00 ave 6721 max 6721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281636.0 ave 281636 max 281636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281636 Ave neighs/atom = 35.204500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.062070721347, Press = -1.3000459108272 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -24419.488 -24419.488 -24746.517 -24746.517 316.29047 316.29047 287884.12 287884.12 53.12516 53.12516 9000 -24415.342 -24415.342 -24738.619 -24738.619 312.66183 312.66183 287705.98 287705.98 181.7806 181.7806 Loop time of 133.994 on 1 procs for 1000 steps with 8000 atoms Performance: 0.645 ns/day, 37.221 hours/ns, 7.463 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.13 | 132.13 | 132.13 | 0.0 | 98.61 Neigh | 0.18074 | 0.18074 | 0.18074 | 0.0 | 0.13 Comm | 0.20922 | 0.20922 | 0.20922 | 0.0 | 0.16 Output | 0.00027538 | 0.00027538 | 0.00027538 | 0.0 | 0.00 Modify | 1.3134 | 1.3134 | 1.3134 | 0.0 | 0.98 Other | | 0.1599 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6718.00 ave 6718 max 6718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282508.0 ave 282508 max 282508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282508 Ave neighs/atom = 35.313500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.862576822531, Press = -2.9424990614767 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -24415.342 -24415.342 -24738.619 -24738.619 312.66183 312.66183 287705.98 287705.98 181.7806 181.7806 10000 -24420.903 -24420.903 -24739.419 -24739.419 308.05692 308.05692 287950.31 287950.31 -147.46152 -147.46152 Loop time of 134.039 on 1 procs for 1000 steps with 8000 atoms Performance: 0.645 ns/day, 37.233 hours/ns, 7.460 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.18 | 132.18 | 132.18 | 0.0 | 98.61 Neigh | 0.1808 | 0.1808 | 0.1808 | 0.0 | 0.13 Comm | 0.20946 | 0.20946 | 0.20946 | 0.0 | 0.16 Output | 0.00022441 | 0.00022441 | 0.00022441 | 0.0 | 0.00 Modify | 1.3137 | 1.3137 | 1.3137 | 0.0 | 0.98 Other | | 0.1584 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6717.00 ave 6717 max 6717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282568.0 ave 282568 max 282568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282568 Ave neighs/atom = 35.321000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.106792255935, Press = -4.56995928798121 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -24420.903 -24420.903 -24739.419 -24739.419 308.05692 308.05692 287950.31 287950.31 -147.46152 -147.46152 11000 -24420.199 -24420.199 -24747.981 -24747.981 317.01864 317.01864 288073.39 288073.39 -273.70378 -273.70378 Loop time of 134.109 on 1 procs for 1000 steps with 8000 atoms Performance: 0.644 ns/day, 37.253 hours/ns, 7.457 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.24 | 132.24 | 132.24 | 0.0 | 98.61 Neigh | 0.18099 | 0.18099 | 0.18099 | 0.0 | 0.13 Comm | 0.21025 | 0.21025 | 0.21025 | 0.0 | 0.16 Output | 0.00022322 | 0.00022322 | 0.00022322 | 0.0 | 0.00 Modify | 1.3158 | 1.3158 | 1.3158 | 0.0 | 0.98 Other | | 0.1589 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6722.00 ave 6722 max 6722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282406.0 ave 282406 max 282406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282406 Ave neighs/atom = 35.300750 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.125911351649, Press = -1.12816774878594 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -24420.199 -24420.199 -24747.981 -24747.981 317.01864 317.01864 288073.39 288073.39 -273.70378 -273.70378 12000 -24416.536 -24416.536 -24748.944 -24748.944 321.49245 321.49245 288047.72 288047.72 -175.63597 -175.63597 Loop time of 134.009 on 1 procs for 1000 steps with 8000 atoms Performance: 0.645 ns/day, 37.225 hours/ns, 7.462 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.15 | 132.15 | 132.15 | 0.0 | 98.61 Neigh | 0.1807 | 0.1807 | 0.1807 | 0.0 | 0.13 Comm | 0.2111 | 0.2111 | 0.2111 | 0.0 | 0.16 Output | 0.00022576 | 0.00022576 | 0.00022576 | 0.0 | 0.00 Modify | 1.3139 | 1.3139 | 1.3139 | 0.0 | 0.98 Other | | 0.1574 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6722.00 ave 6722 max 6722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282282.0 ave 282282 max 282282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282282 Ave neighs/atom = 35.285250 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.991987684465, Press = -0.472651633325995 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -24416.536 -24416.536 -24748.944 -24748.944 321.49245 321.49245 288047.72 288047.72 -175.63597 -175.63597 13000 -24420.377 -24420.377 -24748.027 -24748.027 316.89101 316.89101 287938.68 287938.68 -145.10318 -145.10318 Loop time of 133.966 on 1 procs for 1000 steps with 8000 atoms Performance: 0.645 ns/day, 37.213 hours/ns, 7.465 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.1 | 132.1 | 132.1 | 0.0 | 98.61 Neigh | 0.18074 | 0.18074 | 0.18074 | 0.0 | 0.13 Comm | 0.20885 | 0.20885 | 0.20885 | 0.0 | 0.16 Output | 0.00023162 | 0.00023162 | 0.00023162 | 0.0 | 0.00 Modify | 1.3181 | 1.3181 | 1.3181 | 0.0 | 0.98 Other | | 0.159 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6724.00 ave 6724 max 6724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282162.0 ave 282162 max 282162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282162 Ave neighs/atom = 35.270250 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.937834342786, Press = -0.504921933604152 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -24420.377 -24420.377 -24748.027 -24748.027 316.89101 316.89101 287938.68 287938.68 -145.10318 -145.10318 14000 -24412.194 -24412.194 -24742.007 -24742.007 318.9827 318.9827 287971.71 287971.71 -132.82141 -132.82141 Loop time of 133.994 on 1 procs for 1000 steps with 8000 atoms Performance: 0.645 ns/day, 37.221 hours/ns, 7.463 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.13 | 132.13 | 132.13 | 0.0 | 98.61 Neigh | 0.18068 | 0.18068 | 0.18068 | 0.0 | 0.13 Comm | 0.21106 | 0.21106 | 0.21106 | 0.0 | 0.16 Output | 0.00022994 | 0.00022994 | 0.00022994 | 0.0 | 0.00 Modify | 1.3152 | 1.3152 | 1.3152 | 0.0 | 0.98 Other | | 0.1587 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6716.00 ave 6716 max 6716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282422.0 ave 282422 max 282422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282422 Ave neighs/atom = 35.302750 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.885792842635, Press = 0.0953706488139609 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -24412.194 -24412.194 -24742.007 -24742.007 318.9827 318.9827 287971.71 287971.71 -132.82141 -132.82141 15000 -24426.212 -24426.212 -24744.127 -24744.127 307.47548 307.47548 288025.18 288025.18 -231.94304 -231.94304 Loop time of 134.092 on 1 procs for 1000 steps with 8000 atoms Performance: 0.644 ns/day, 37.248 hours/ns, 7.458 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.23 | 132.23 | 132.23 | 0.0 | 98.61 Neigh | 0.18096 | 0.18096 | 0.18096 | 0.0 | 0.13 Comm | 0.20897 | 0.20897 | 0.20897 | 0.0 | 0.16 Output | 0.00023034 | 0.00023034 | 0.00023034 | 0.0 | 0.00 Modify | 1.3149 | 1.3149 | 1.3149 | 0.0 | 0.98 Other | | 0.1594 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6724.00 ave 6724 max 6724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282186.0 ave 282186 max 282186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282186 Ave neighs/atom = 35.273250 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.897044946493, Press = -0.0151815254310773 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -24426.212 -24426.212 -24744.127 -24744.127 307.47548 307.47548 288025.18 288025.18 -231.94304 -231.94304 16000 -24413.081 -24413.081 -24738.482 -24738.482 314.71544 314.71544 288208.24 288208.24 -416.26731 -416.26731 Loop time of 134.009 on 1 procs for 1000 steps with 8000 atoms Performance: 0.645 ns/day, 37.225 hours/ns, 7.462 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.14 | 132.14 | 132.14 | 0.0 | 98.61 Neigh | 0.18198 | 0.18198 | 0.18198 | 0.0 | 0.14 Comm | 0.21076 | 0.21076 | 0.21076 | 0.0 | 0.16 Output | 0.00022405 | 0.00022405 | 0.00022405 | 0.0 | 0.00 Modify | 1.3147 | 1.3147 | 1.3147 | 0.0 | 0.98 Other | | 0.159 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6713.00 ave 6713 max 6713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282414.0 ave 282414 max 282414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282414 Ave neighs/atom = 35.301750 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.870992674506, Press = 0.424531999993274 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -24413.081 -24413.081 -24738.482 -24738.482 314.71544 314.71544 288208.24 288208.24 -416.26731 -416.26731 17000 -24411.614 -24411.614 -24741.061 -24741.061 318.62864 318.62864 288125.19 288125.19 -325.24351 -325.24351 Loop time of 133.941 on 1 procs for 1000 steps with 8000 atoms Performance: 0.645 ns/day, 37.206 hours/ns, 7.466 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.08 | 132.08 | 132.08 | 0.0 | 98.61 Neigh | 0.18063 | 0.18063 | 0.18063 | 0.0 | 0.13 Comm | 0.21142 | 0.21142 | 0.21142 | 0.0 | 0.16 Output | 0.00022357 | 0.00022357 | 0.00022357 | 0.0 | 0.00 Modify | 1.3131 | 1.3131 | 1.3131 | 0.0 | 0.98 Other | | 0.1586 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6717.00 ave 6717 max 6717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283140.0 ave 283140 max 283140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283140 Ave neighs/atom = 35.392500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.809220555696, Press = 0.970576151564858 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -24411.614 -24411.614 -24741.061 -24741.061 318.62864 318.62864 288125.19 288125.19 -325.24351 -325.24351 18000 -24411.956 -24411.956 -24736.887 -24736.887 314.26135 314.26135 287968.62 287968.62 -116.53513 -116.53513 Loop time of 134.016 on 1 procs for 1000 steps with 8000 atoms Performance: 0.645 ns/day, 37.227 hours/ns, 7.462 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.15 | 132.15 | 132.15 | 0.0 | 98.61 Neigh | 0.18097 | 0.18097 | 0.18097 | 0.0 | 0.14 Comm | 0.2111 | 0.2111 | 0.2111 | 0.0 | 0.16 Output | 0.00023047 | 0.00023047 | 0.00023047 | 0.0 | 0.00 Modify | 1.316 | 1.316 | 1.316 | 0.0 | 0.98 Other | | 0.16 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6717.00 ave 6717 max 6717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282804.0 ave 282804 max 282804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282804 Ave neighs/atom = 35.350500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.853162226646, Press = 0.583485410154197 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -24411.956 -24411.956 -24736.887 -24736.887 314.26135 314.26135 287968.62 287968.62 -116.53513 -116.53513 19000 -24415.741 -24415.741 -24737.905 -24737.905 311.58491 311.58491 287895.72 287895.72 -36.498813 -36.498813 Loop time of 133.952 on 1 procs for 1000 steps with 8000 atoms Performance: 0.645 ns/day, 37.209 hours/ns, 7.465 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.09 | 132.09 | 132.09 | 0.0 | 98.61 Neigh | 0.18078 | 0.18078 | 0.18078 | 0.0 | 0.13 Comm | 0.21008 | 0.21008 | 0.21008 | 0.0 | 0.16 Output | 0.00028735 | 0.00028735 | 0.00028735 | 0.0 | 0.00 Modify | 1.3147 | 1.3147 | 1.3147 | 0.0 | 0.98 Other | | 0.1589 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6718.00 ave 6718 max 6718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282230.0 ave 282230 max 282230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282230 Ave neighs/atom = 35.278750 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.968427365774, Press = 1.16984086145205 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -24415.741 -24415.741 -24737.905 -24737.905 311.58491 311.58491 287895.72 287895.72 -36.498813 -36.498813 20000 -24423.969 -24423.969 -24745.526 -24745.526 310.9982 310.9982 287823.99 287823.99 67.510912 67.510912 Loop time of 134.039 on 1 procs for 1000 steps with 8000 atoms Performance: 0.645 ns/day, 37.233 hours/ns, 7.461 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.17 | 132.17 | 132.17 | 0.0 | 98.61 Neigh | 0.18093 | 0.18093 | 0.18093 | 0.0 | 0.13 Comm | 0.21074 | 0.21074 | 0.21074 | 0.0 | 0.16 Output | 0.00022429 | 0.00022429 | 0.00022429 | 0.0 | 0.00 Modify | 1.3165 | 1.3165 | 1.3165 | 0.0 | 0.98 Other | | 0.1591 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6724.00 ave 6724 max 6724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281714.0 ave 281714 max 281714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281714 Ave neighs/atom = 35.214250 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.056930017483, Press = 1.14962588336065 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -24423.969 -24423.969 -24745.526 -24745.526 310.9982 310.9982 287823.99 287823.99 67.510912 67.510912 21000 -24409.884 -24409.884 -24742.533 -24742.533 321.72586 321.72586 287857.95 287857.95 101.81646 101.81646 Loop time of 133.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.645 ns/day, 37.208 hours/ns, 7.465 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.08 | 132.08 | 132.08 | 0.0 | 98.61 Neigh | 0.18098 | 0.18098 | 0.18098 | 0.0 | 0.14 Comm | 0.21225 | 0.21225 | 0.21225 | 0.0 | 0.16 Output | 0.00028668 | 0.00028668 | 0.00028668 | 0.0 | 0.00 Modify | 1.3152 | 1.3152 | 1.3152 | 0.0 | 0.98 Other | | 0.1589 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6716.00 ave 6716 max 6716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282348.0 ave 282348 max 282348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282348 Ave neighs/atom = 35.293500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.059954866074, Press = 0.872367788443851 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -24409.884 -24409.884 -24742.533 -24742.533 321.72586 321.72586 287857.95 287857.95 101.81646 101.81646 22000 -24423.391 -24423.391 -24747.147 -24747.147 313.12554 313.12554 287868.23 287868.23 38.599742 38.599742 Loop time of 131.215 on 1 procs for 1000 steps with 8000 atoms Performance: 0.658 ns/day, 36.449 hours/ns, 7.621 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 | 129.38 | 129.38 | 129.38 | 0.0 | 98.60 Neigh | 0.17757 | 0.17757 | 0.17757 | 0.0 | 0.14 Comm | 0.21004 | 0.21004 | 0.21004 | 0.0 | 0.16 Output | 0.00023815 | 0.00023815 | 0.00023815 | 0.0 | 0.00 Modify | 1.2949 | 1.2949 | 1.2949 | 0.0 | 0.99 Other | | 0.1564 | | | 0.12 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: 282226.0 ave 282226 max 282226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282226 Ave neighs/atom = 35.278250 Neighbor list builds = 3 Dangerous builds = 0 287883.83642066 LAMMPS calculation completed