LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.310000 54.310000 54.310000) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.310000 54.310000 54.310000) create_atoms CPU = 0.007 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 160191.474847545 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_262519520678_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 = 16 16 16 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) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36757.576 -36757.576 -37040 -37040 273.15 273.15 160191.47 160191.47 1883.1443 1883.1443 1000 -36445.618 -36445.618 -36735.468 -36735.468 280.33177 280.33177 161989.36 161989.36 151.31482 151.31482 Loop time of 216.712 on 1 procs for 1000 steps with 8000 atoms Performance: 0.399 ns/day, 60.198 hours/ns, 4.614 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 | 214.89 | 214.89 | 214.89 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2528 | 0.2528 | 0.2528 | 0.0 | 0.12 Output | 0.00027019 | 0.00027019 | 0.00027019 | 0.0 | 0.00 Modify | 1.3972 | 1.3972 | 1.3972 | 0.0 | 0.64 Other | | 0.1699 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 70.000000 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36445.618 -36445.618 -36735.468 -36735.468 280.33177 280.33177 161989.36 161989.36 151.31482 151.31482 2000 -36476.041 -36476.041 -36761.171 -36761.171 275.76694 275.76694 161965.67 161965.67 -418.29116 -418.29116 Loop time of 241.976 on 1 procs for 1000 steps with 8000 atoms Performance: 0.357 ns/day, 67.216 hours/ns, 4.133 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.9 | 239.9 | 239.9 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27581 | 0.27581 | 0.27581 | 0.0 | 0.11 Output | 0.00026375 | 0.00026375 | 0.00026375 | 0.0 | 0.00 Modify | 1.6155 | 1.6155 | 1.6155 | 0.0 | 0.67 Other | | 0.1857 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577476.0 ave 577476 max 577476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577476 Ave neighs/atom = 72.184500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36476.041 -36476.041 -36761.171 -36761.171 275.76694 275.76694 161965.67 161965.67 -418.29116 -418.29116 3000 -36459.033 -36459.033 -36751.418 -36751.418 282.78443 282.78443 161976.79 161976.79 -226.72357 -226.72357 Loop time of 241.646 on 1 procs for 1000 steps with 8000 atoms Performance: 0.358 ns/day, 67.124 hours/ns, 4.138 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.58 | 239.58 | 239.58 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27282 | 0.27282 | 0.27282 | 0.0 | 0.11 Output | 0.00026007 | 0.00026007 | 0.00026007 | 0.0 | 0.00 Modify | 1.6045 | 1.6045 | 1.6045 | 0.0 | 0.66 Other | | 0.1858 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600.00 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576240.0 ave 576240 max 576240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576240 Ave neighs/atom = 72.030000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36459.033 -36459.033 -36751.418 -36751.418 282.78443 282.78443 161976.79 161976.79 -226.72357 -226.72357 4000 -36469.886 -36469.886 -36749.311 -36749.311 270.24973 270.24973 161900.94 161900.94 196.00902 196.00902 Loop time of 242.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.356 ns/day, 67.389 hours/ns, 4.122 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 | 240.54 | 240.54 | 240.54 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27521 | 0.27521 | 0.27521 | 0.0 | 0.11 Output | 0.00031222 | 0.00031222 | 0.00031222 | 0.0 | 0.00 Modify | 1.6003 | 1.6003 | 1.6003 | 0.0 | 0.66 Other | | 0.1863 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577086.0 ave 577086 max 577086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577086 Ave neighs/atom = 72.135750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36469.886 -36469.886 -36749.311 -36749.311 270.24973 270.24973 161900.94 161900.94 196.00902 196.00902 5000 -36465.891 -36465.891 -36746.523 -36746.523 271.41713 271.41713 161853.74 161853.74 519.51848 519.51848 Loop time of 243.212 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.559 hours/ns, 4.112 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.13 | 241.13 | 241.13 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27683 | 0.27683 | 0.27683 | 0.0 | 0.11 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 1.6192 | 1.6192 | 1.6192 | 0.0 | 0.67 Other | | 0.1893 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578294.0 ave 578294 max 578294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578294 Ave neighs/atom = 72.286750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 275.050499547939, Press = -0.150603470521816 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 = 16 16 16 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36465.891 -36465.891 -36746.523 -36746.523 271.41713 271.41713 161853.74 161853.74 519.51848 519.51848 6000 -36465.958 -36465.958 -36743.142 -36743.142 268.08221 268.08221 161996.09 161996.09 -326.39012 -326.39012 Loop time of 243.729 on 1 procs for 1000 steps with 8000 atoms Performance: 0.354 ns/day, 67.703 hours/ns, 4.103 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.61 | 241.61 | 241.61 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27797 | 0.27797 | 0.27797 | 0.0 | 0.11 Output | 0.00030935 | 0.00030935 | 0.00030935 | 0.0 | 0.00 Modify | 1.6536 | 1.6536 | 1.6536 | 0.0 | 0.68 Other | | 0.1867 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579770.0 ave 579770 max 579770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579770 Ave neighs/atom = 72.471250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.907797417053, Press = 15.3348185806964 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 = 16 16 16 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36465.958 -36465.958 -36743.142 -36743.142 268.08221 268.08221 161996.09 161996.09 -326.39012 -326.39012 7000 -36469.908 -36469.908 -36747.029 -36747.029 268.0212 268.0212 162086.98 162086.98 -918.61768 -918.61768 Loop time of 243.382 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.606 hours/ns, 4.109 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.26 | 241.26 | 241.26 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27836 | 0.27836 | 0.27836 | 0.0 | 0.11 Output | 0.00023215 | 0.00023215 | 0.00023215 | 0.0 | 0.00 Modify | 1.653 | 1.653 | 1.653 | 0.0 | 0.68 Other | | 0.1867 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578740.0 ave 578740 max 578740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578740 Ave neighs/atom = 72.342500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.253877041187, Press = -8.1689367794858 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 = 16 16 16 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36469.908 -36469.908 -36747.029 -36747.029 268.0212 268.0212 162086.98 162086.98 -918.61768 -918.61768 8000 -36463.713 -36463.713 -36744.698 -36744.698 271.75857 271.75857 161914.18 161914.18 183.44598 183.44598 Loop time of 243.327 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.591 hours/ns, 4.110 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.21 | 241.21 | 241.21 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27579 | 0.27579 | 0.27579 | 0.0 | 0.11 Output | 0.00022533 | 0.00022533 | 0.00022533 | 0.0 | 0.00 Modify | 1.657 | 1.657 | 1.657 | 0.0 | 0.68 Other | | 0.1871 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578034.0 ave 578034 max 578034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578034 Ave neighs/atom = 72.254250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.103646104641, Press = -6.96405506708489 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 = 16 16 16 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36463.713 -36463.713 -36744.698 -36744.698 271.75857 271.75857 161914.18 161914.18 183.44598 183.44598 9000 -36471.321 -36471.321 -36753.285 -36753.285 272.70501 272.70501 161846.56 161846.56 429.49352 429.49352 Loop time of 243.466 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.629 hours/ns, 4.107 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.35 | 241.35 | 241.35 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27694 | 0.27694 | 0.27694 | 0.0 | 0.11 Output | 0.00032659 | 0.00032659 | 0.00032659 | 0.0 | 0.00 Modify | 1.651 | 1.651 | 1.651 | 0.0 | 0.68 Other | | 0.1875 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8597.00 ave 8597 max 8597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578852.0 ave 578852 max 578852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578852 Ave neighs/atom = 72.356500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18059890992, Press = -2.08440494758662 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 = 16 16 16 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36471.321 -36471.321 -36753.285 -36753.285 272.70501 272.70501 161846.56 161846.56 429.49352 429.49352 10000 -36463.27 -36463.27 -36746.516 -36746.516 273.94468 273.94468 161937.15 161937.15 62.750436 62.750436 Loop time of 242.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.356 ns/day, 67.433 hours/ns, 4.119 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 | 240.66 | 240.66 | 240.66 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27497 | 0.27497 | 0.27497 | 0.0 | 0.11 Output | 0.00037153 | 0.00037153 | 0.00037153 | 0.0 | 0.00 Modify | 1.6417 | 1.6417 | 1.6417 | 0.0 | 0.68 Other | | 0.1872 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600.00 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578230.0 ave 578230 max 578230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578230 Ave neighs/atom = 72.278750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.165344748836, Press = 1.50521605456248 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 = 16 16 16 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36463.27 -36463.27 -36746.516 -36746.516 273.94468 273.94468 161937.15 161937.15 62.750436 62.750436 11000 -36467.583 -36467.583 -36743.822 -36743.822 267.16779 267.16779 162018.28 162018.28 -410.36136 -410.36136 Loop time of 242.267 on 1 procs for 1000 steps with 8000 atoms Performance: 0.357 ns/day, 67.296 hours/ns, 4.128 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.16 | 240.16 | 240.16 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27503 | 0.27503 | 0.27503 | 0.0 | 0.11 Output | 0.00030762 | 0.00030762 | 0.00030762 | 0.0 | 0.00 Modify | 1.648 | 1.648 | 1.648 | 0.0 | 0.68 Other | er | | 0.1616 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8589.00 ave 8589 max 8589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578896.0 ave 578896 max 578896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578896 Ave neighs/atom = 72.362000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.096842727363, Press = 2.04365231786787 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 = 16 16 16 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36341.501 -36341.501 -36684.395 -36684.395 331.63364 331.63364 162279.92 162279.92 270.18299 270.18299 12000 -36338.434 -36338.434 -36680.751 -36680.751 331.07663 331.07663 162296.91 162296.91 247.05328 247.05328 Loop time of 206.881 on 1 procs for 1000 steps with 8000 atoms Performance: 0.418 ns/day, 57.467 hours/ns, 4.834 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.16 | 205.16 | 205.16 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24067 | 0.24067 | 0.24067 | 0.0 | 0.12 Output | 0.00022764 | 0.00022764 | 0.00022764 | 0.0 | 0.00 Modify | 1.3172 | 1.3172 | 1.3172 | 0.0 | 0.64 Other | | 0.1627 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8596.00 ave 8596 max 8596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578806.0 ave 578806 max 578806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578806 Ave neighs/atom = 72.350750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.231338326829, Press = -1.93580315756039 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 = 16 16 16 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36338.434 -36338.434 -36680.751 -36680.751 331.07663 331.07663 162296.91 162296.91 247.05328 247.05328 13000 -36343.944 -36343.944 -36684.087 -36684.087 328.9745 328.9745 162514.72 162514.72 -1130.4959 -1130.4959 Loop time of 207.009 on 1 procs for 1000 steps with 8000 atoms Performance: 0.417 ns/day, 57.502 hours/ns, 4.831 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.29 | 205.29 | 205.29 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24202 | 0.24202 | 0.24202 | 0.0 | 0.12 Output | 0.00023044 | 0.00023044 | 0.00023044 | 0.0 | 0.00 Modify | 1.3173 | 1.3173 | 1.3173 | 0.0 | 0.64 Other | | 0.1621 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579028.0 ave 579028 max 579028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579028 Ave neighs/atom = 72.378500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.296827629858, Press = 0.651714899652072 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 = 16 16 16 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36343.944 -36343.944 -36684.087 -36684.087 328.9745 328.9745 162514.72 162514.72 -1130.4959 -1130.4959 14000 -36346.256 -36346.256 -36689.572 -36689.572 332.04237 332.04237 162211.26 162211.26 509.97424 509.97424 Loop time of 233.364 on 1 procs for 1000 steps with 8000 atoms Performance: 0.370 ns/day, 64.823 hours/ns, 4.285 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.34 | 231.34 | 231.34 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26419 | 0.26419 | 0.26419 | 0.0 | 0.11 Output | 0.00022825 | 0.00022825 | 0.00022825 | 0.0 | 0.00 Modify | 1.5751 | 1.5751 | 1.5751 | 0.0 | 0.67 Other | | 0.1818 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8595.00 ave 8595 max 8595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577912.0 ave 577912 max 577912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577912 Ave neighs/atom = 72.239000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.264656869482, Press = 2.81798560704122 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 = 16 16 16 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36346.256 -36346.256 -36689.572 -36689.572 332.04237 332.04237 162211.26 162211.26 509.97424 509.97424 15000 -36335.629 -36335.629 -36673.142 -36673.142 326.42956 326.42956 162330.74 162330.74 242.5178 242.5178 Loop time of 241.907 on 1 procs for 1000 steps with 8000 atoms Performance: 0.357 ns/day, 67.196 hours/ns, 4.134 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.78 | 239.78 | 239.78 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27166 | 0.27166 | 0.27166 | 0.0 | 0.11 Output | 0.00022855 | 0.00022855 | 0.00022855 | 0.0 | 0.00 Modify | 1.6657 | 1.6657 | 1.6657 | 0.0 | 0.69 Other | | 0.1901 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8595.00 ave 8595 max 8595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579242.0 ave 579242 max 579242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579242 Ave neighs/atom = 72.405250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.110106777433, Press = -0.594001281162314 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 = 16 16 16 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36335.629 -36335.629 -36673.142 -36673.142 326.42956 326.42956 162330.74 162330.74 242.5178 242.5178 16000 -36342.437 -36342.437 -36681.092 -36681.092 327.53504 327.53504 162366.45 162366.45 -209.96119 -209.96119 Loop time of 242.959 on 1 procs for 1000 steps with 8000 atoms Performance: 0.356 ns/day, 67.489 hours/ns, 4.116 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.84 | 240.84 | 240.84 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27157 | 0.27157 | 0.27157 | 0.0 | 0.11 Output | 0.00032609 | 0.00032609 | 0.00032609 | 0.0 | 0.00 Modify | 1.6614 | 1.6614 | 1.6614 | 0.0 | 0.68 Other | | 0.188 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8593.00 ave 8593 max 8593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579484.0 ave 579484 max 579484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579484 Ave neighs/atom = 72.435500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.021993294054, Press = 0.622350037061967 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 = 16 16 16 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36342.437 -36342.437 -36681.092 -36681.092 327.53504 327.53504 162366.45 162366.45 -209.96119 -209.96119 17000 -36337.91 -36337.91 -36681.545 -36681.545 332.35136 332.35136 162276.33 162276.33 358.78149 358.78149 Loop time of 243.071 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.520 hours/ns, 4.114 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.96 | 240.96 | 240.96 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27165 | 0.27165 | 0.27165 | 0.0 | 0.11 Output | 0.00022735 | 0.00022735 | 0.00022735 | 0.0 | 0.00 Modify | 1.6489 | 1.6489 | 1.6489 | 0.0 | 0.68 Other | | 0.1866 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8598.00 ave 8598 max 8598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579338.0 ave 579338 max 579338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579338 Ave neighs/atom = 72.417250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.941812962821, Press = 1.2413095129551 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 = 16 16 16 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) = 8.145 | 8.145 | 8.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36337.91 -36337.91 -36681.545 -36681.545 332.35136 332.35136 162276.33 162276.33 358.78149 358.78149 18000 -36345.305 -36345.305 -36680.859 -36680.859 324.53539 324.53539 162272.13 162272.13 330.19406 330.19406 Loop time of 242.187 on 1 procs for 1000 steps with 8000 atoms Performance: 0.357 ns/day, 67.274 hours/ns, 4.129 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 | 240.07 | 240.07 | 240.07 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27217 | 0.27217 | 0.27217 | 0.0 | 0.11 Output | 0.00027655 | 0.00027655 | 0.00027655 | 0.0 | 0.00 Modify | 1.6579 | 1.6579 | 1.6579 | 0.0 | 0.68 Other | | 0.1873 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8592.00 ave 8592 max 8592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579928.0 ave 579928 max 579928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579928 Ave neighs/atom = 72.491000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.928185824702, Press = -0.9683850278694 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 = 16 16 16 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) = 8.145 | 8.145 | 8.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36345.305 -36345.305 -36680.859 -36680.859 324.53539 324.53539 162272.13 162272.13 330.19406 330.19406 19000 -36328.078 -36328.078 -36682.058 -36682.058 342.35634 342.35634 162532.99 162532.99 -1055.1282 -1055.1282 Loop time of 242.757 on 1 procs for 1000 steps with 8000 atoms Performance: 0.356 ns/day, 67.432 hours/ns, 4.119 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 | 240.66 | 240.66 | 240.66 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26775 | 0.26775 | 0.26775 | 0.0 | 0.11 Output | 0.00028341 | 0.00028341 | 0.00028341 | 0.0 | 0.00 Modify | 1.6394 | 1.6394 | 1.6394 | 0.0 | 0.68 Other | | 0.1867 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8586.00 ave 8586 max 8586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580052.0 ave 580052 max 580052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580052 Ave neighs/atom = 72.506500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.997354612118, Press = 0.563955946000652 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 = 16 16 16 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36328.078 -36328.078 -36682.058 -36682.058 342.35634 342.35634 162532.99 162532.99 -1055.1282 -1055.1282 20000 -36340.789 -36340.789 -36681.107 -36681.107 329.14248 329.14248 162177.22 162177.22 933.87877 933.87877 Loop time of 242.599 on 1 procs for 1000 steps with 8000 atoms Performance: 0.356 ns/day, 67.389 hours/ns, 4.122 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.5 | 240.5 | 240.5 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26956 | 0.26956 | 0.26956 | 0.0 | 0.11 Output | 0.00036488 | 0.00036488 | 0.00036488 | 0.0 | 0.00 Modify | 1.6458 | 1.6458 | 1.6458 | 0.0 | 0.68 Other | | 0.1875 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577026.0 ave 577026 max 577026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577026 Ave neighs/atom = 72.128250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.066641760677, Press = 2.21067812216785 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 = 16 16 16 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36340.789 -36340.789 -36681.107 -36681.107 329.14248 329.14248 162177.22 162177.22 933.87877 933.87877 21000 -36333.003 -36333.003 -36682.111 -36682.111 337.64387 337.64387 162328.56 162328.56 66.256855 66.256855 Loop time of 243.447 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.624 hours/ns, 4.108 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.33 | 241.33 | 241.33 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26904 | 0.26904 | 0.26904 | 0.0 | 0.11 Output | 0.00022807 | 0.00022807 | 0.00022807 | 0.0 | 0.00 Modify | 1.6584 | 1.6584 | 1.6584 | 0.0 | 0.68 Other | | 0.1882 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8596.00 ave 8596 max 8596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580218.0 ave 580218 max 580218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580218 Ave neighs/atom = 72.527250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.074239752253, Press = -0.535839389169172 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 = 16 16 16 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36333.003 -36333.003 -36682.111 -36682.111 337.64387 337.64387 162328.56 162328.56 66.256855 66.256855 22000 -36340.985 -36340.985 -36684.135 -36684.135 331.88114 331.88114 162354.52 162354.52 -177.16771 -177.16771 Loop time of 243.358 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.599 hours/ns, 4.109 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.24 | 241.24 | 241.24 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27032 | 0.27032 | 0.27032 | 0.0 | 0.11 Output | 0.00029824 | 0.00029824 | 0.00029824 | 0.0 | 0.00 Modify | 1.6586 | 1.6586 | 1.6586 | 0.0 | 0.68 Other | | 0.1889 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8596.00 ave 8596 max 8596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579242.0 ave 579242 max 579242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579242 Ave neighs/atom = 72.405250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.185180724963, Press = 0.23146758902934 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 = 16 16 16 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 : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.145 | 8.145 | 8.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36340.985 -36340.985 -36684.135 -36684.135 331.88114 331.88114 162354.52 162354.52 -177.16771 -177.16771 23000 -36333.311 -36333.311 -36673.783 -36673.783 329.29164 329.29164 162305.1 162305.1 419.19946 419.19946 Loop time of 243.219 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.561 hours/ns, 4.112 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.08 | 241.08 | 241.08 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27102 | 0.27102 | 0.27102 | 0.0 | 0.11 Output | 0.00030258 | 0.00030258 | 0.00030258 | 0.0 | 0.00 Modify | 1.6799 | 1.6799 | 1.6799 | 0.0 | 0.69 Other | | 0.188 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8585.00 ave 8585 max 8585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578928.0 ave 578928 max 578928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578928 Ave neighs/atom = 72.366000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.176470509516, Press = 0.489042785169561 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 = 16 16 16 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 : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36333.311 -36333.311 -36673.783 -36673.783 329.29164 329.29164 162305.1 162305.1 419.19946 419.19946 24000 -36336.225 -36336.225 -36682.923 -36682.923 335.31363 335.31363 162344.12 162344.12 -34.322445 -34.322445 Loop time of 221.434 on 1 procs for 1000 steps with 8000 atoms Performance: 0.390 ns/day, 61.510 hours/ns, 4.516 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.56 | 219.56 | 219.56 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25198 | 0.25198 | 0.25198 | 0.0 | 0.11 Output | 0.00022654 | 0.00022654 | 0.00022654 | 0.0 | 0.00 Modify | 1.4466 | 1.4466 | 1.4466 | 0.0 | 0.65 Other | | 0.1721 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579370.0 ave 579370 max 579370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579370 Ave neighs/atom = 72.421250 Neighbor list builds = 0 Dangerous builds = 0 162333.197037151 LAMMPS calculation completed