LAMMPS (23 Jun 2022) 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 = 3.0310889 3.0310889 3.0310889 Created orthogonal box = (0 0 0) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (30.310889 30.310889 30.310889) create_atoms CPU = 0.004 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 27848.129123109 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_912978207512_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10513.917 -10513.917 -10600 -10600 333.15 333.15 27848.129 27848.129 3301.7316 3301.7316 1000 -10419.039 -10419.039 -10513.294 -10513.294 364.77647 364.77647 28027.658 28027.658 2348.4054 2348.4054 Loop time of 175.427 on 1 procs for 1000 steps with 2000 atoms Performance: 0.493 ns/day, 48.730 hours/ns, 5.700 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 | 174.9 | 174.9 | 174.9 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09918 | 0.09918 | 0.09918 | 0.0 | 0.06 Output | 0.00022556 | 0.00022556 | 0.00022556 | 0.0 | 0.00 Modify | 0.36905 | 0.36905 | 0.36905 | 0.0 | 0.21 Other | | 0.0628 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10419.039 -10419.039 -10513.294 -10513.294 364.77647 364.77647 28027.658 28027.658 2348.4054 2348.4054 2000 -10424.62 -10424.62 -10506.748 -10506.748 317.84267 317.84267 28034.466 28034.466 2071.0491 2071.0491 Loop time of 196.411 on 1 procs for 1000 steps with 2000 atoms Performance: 0.440 ns/day, 54.559 hours/ns, 5.091 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.82 | 195.82 | 195.82 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10709 | 0.10709 | 0.10709 | 0.0 | 0.05 Output | 0.0002615 | 0.0002615 | 0.0002615 | 0.0 | 0.00 Modify | 0.41905 | 0.41905 | 0.41905 | 0.0 | 0.21 Other | | 0.06659 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135450 ave 135450 max 135450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135450 Ave neighs/atom = 67.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10424.62 -10424.62 -10506.748 -10506.748 317.84267 317.84267 28034.466 28034.466 2071.0491 2071.0491 3000 -10422.723 -10422.723 -10508.993 -10508.993 333.87291 333.87291 28057.549 28057.549 510.34591 510.34591 Loop time of 175.678 on 1 procs for 1000 steps with 2000 atoms Performance: 0.492 ns/day, 48.800 hours/ns, 5.692 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 | 175.16 | 175.16 | 175.16 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097089 | 0.097089 | 0.097089 | 0.0 | 0.06 Output | 0.00023362 | 0.00023362 | 0.00023362 | 0.0 | 0.00 Modify | 0.35491 | 0.35491 | 0.35491 | 0.0 | 0.20 Other | | 0.06164 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136048 ave 136048 max 136048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136048 Ave neighs/atom = 68.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update e every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10444.915 -10444.915 -10520.059 -10520.059 290.81275 290.81275 28010.515 28010.515 1791.5446 1791.5446 4000 -10444.654 -10444.654 -10517.275 -10517.275 281.04813 281.04813 28040.941 28040.941 192.57328 192.57328 Loop time of 179.991 on 1 procs for 1000 steps with 2000 atoms Performance: 0.480 ns/day, 49.998 hours/ns, 5.556 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.47 | 179.47 | 179.47 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099306 | 0.099306 | 0.099306 | 0.0 | 0.06 Output | 0.00021299 | 0.00021299 | 0.00021299 | 0.0 | 0.00 Modify | 0.36229 | 0.36229 | 0.36229 | 0.0 | 0.20 Other | | 0.06121 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135268 ave 135268 max 135268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135268 Ave neighs/atom = 67.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10444.654 -10444.654 -10517.275 -10517.275 281.04813 281.04813 28040.941 28040.941 192.57328 192.57328 5000 -10443.647 -10443.647 -10520.943 -10520.943 299.14291 299.14291 28088.505 28088.505 -2260.2648 -2260.2648 Loop time of 197.531 on 1 procs for 1000 steps with 2000 atoms Performance: 0.437 ns/day, 54.870 hours/ns, 5.062 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.95 | 196.95 | 196.95 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10663 | 0.10663 | 0.10663 | 0.0 | 0.05 Output | 0.00016919 | 0.00016919 | 0.00016919 | 0.0 | 0.00 Modify | 0.41111 | 0.41111 | 0.41111 | 0.0 | 0.21 Other | | 0.06509 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135260 ave 135260 max 135260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135260 Ave neighs/atom = 67.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.811334487172, Press = -357.223561345095 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10443.647 -10443.647 -10520.943 -10520.943 299.14291 299.14291 28088.505 28088.505 -2260.2648 -2260.2648 6000 -10443.558 -10443.558 -10519.883 -10519.883 295.38841 295.38841 27980.476 27980.476 3507.9573 3507.9573 Loop time of 174.436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.454 hours/ns, 5.733 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.9 | 173.9 | 173.9 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097079 | 0.097079 | 0.097079 | 0.0 | 0.06 Output | 0.00020479 | 0.00020479 | 0.00020479 | 0.0 | 0.00 Modify | 0.37494 | 0.37494 | 0.37494 | 0.0 | 0.21 Other | | 0.06181 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134344 ave 134344 max 134344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134344 Ave neighs/atom = 67.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.625270143878, Press = -13.3490647298068 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10443.558 -10443.558 -10519.883 -10519.883 295.38841 295.38841 27980.476 27980.476 3507.9573 3507.9573 7000 -10444.393 -10444.393 -10518.323 -10518.323 286.1155 286.1155 28044.034 28044.034 -70.343898 -70.343898 Loop time of 196.768 on 1 procs for 1000 steps with 2000 atoms Performance: 0.439 ns/day, 54.658 hours/ns, 5.082 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 | 196.17 | 196.17 | 196.17 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10622 | 0.10622 | 0.10622 | 0.0 | 0.05 Output | 0.00016757 | 0.00016757 | 0.00016757 | 0.0 | 0.00 Modify | 0.4229 | 0.4229 | 0.4229 | 0.0 | 0.21 Other | | 0.06508 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135340 ave 135340 max 135340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135340 Ave neighs/atom = 67.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.785167444732, Press = 31.8755659568526 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10444.393 -10444.393 -10518.323 -10518.323 286.1155 286.1155 28044.034 28044.034 -70.343898 -70.343898 8000 -10444.068 -10444.068 -10518.844 -10518.844 289.39337 289.39337 28061.954 28061.954 -1031.1159 -1031.1159 Loop time of 195.599 on 1 procs for 1000 steps with 2000 atoms Performance: 0.442 ns/day, 54.333 hours/ns, 5.112 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 | 195.01 | 195.01 | 195.01 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10599 | 0.10599 | 0.10599 | 0.0 | 0.05 Output | 0.00021365 | 0.00021365 | 0.00021365 | 0.0 | 0.00 Modify | 0.42074 | 0.42074 | 0.42074 | 0.0 | 0.22 Other | | 0.06459 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135220 ave 135220 max 135220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135220 Ave neighs/atom = 67.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.449502149359, Press = -3.27347487046044 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10444.068 -10444.068 -10518.844 -10518.844 289.39337 289.39337 28061.954 28061.954 -1031.1159 -1031.1159 9000 -10445.215 -10445.215 -10518.575 -10518.575 283.91054 283.91054 28005.631 28005.631 1896.4334 1896.4334 Loop time of 188.911 on 1 procs for 1000 steps with 2000 atoms Performance: 0.457 ns/day, 52.475 hours/ns, 5.293 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.32 | 188.32 | 188.32 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1049 | 0.1049 | 0.1049 | 0.0 | 0.06 Output | 0.00016797 | 0.00016797 | 0.00016797 | 0.0 | 0.00 Modify | 0.4181 | 0.4181 | 0.4181 | 0.0 | 0.22 Other | | 0.06562 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134816 ave 134816 max 134816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134816 Ave neighs/atom = 67.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.447026848868, Press = 4.91474401942027 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10445.215 -10445.215 -10518.575 -10518.575 283.91054 283.91054 28005.631 28005.631 1896.4334 1896.4334 10000 -10444.038 -10444.038 -10518.808 -10518.808 289.36818 289.36818 28053.845 28053.845 -706.866 -706.866 Loop time of 170.824 on 1 procs for 1000 steps with 2000 atoms Performance: 0.506 ns/day, 47.451 hours/ns, 5.854 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 | 170.31 | 170.31 | 170.31 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095938 | 0.095938 | 0.095938 | 0.0 | 0.06 Output | 0.00016848 | 0.00016848 | 0.00016848 | 0.0 | 0.00 Modify | 0.36106 | 0.36106 | 0.36106 | 0.0 | 0.21 Other | | 0.06118 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135396 ave 135396 max 135396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighborghbors = 134600 Ave neighs/atom = 67.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.152662292003, Press = -11.2830007203459 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10455.085 -10455.085 -10524.6 -10524.6 269.03036 269.03036 28033.579 28033.579 -200.0178 -200.0178 11000 -10456.432 -10456.432 -10524.456 -10524.456 263.26009 263.26009 28022.762 28022.762 367.49604 367.49604 Loop time of 197.625 on 1 procs for 1000 steps with 2000 atoms Performance: 0.437 ns/day, 54.896 hours/ns, 5.060 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 | 197.02 | 197.02 | 197.02 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10576 | 0.10576 | 0.10576 | 0.0 | 0.05 Output | 0.00017216 | 0.00017216 | 0.00017216 | 0.0 | 0.00 Modify | 0.43465 | 0.43465 | 0.43465 | 0.0 | 0.22 Other | | 0.06623 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134488 ave 134488 max 134488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134488 Ave neighs/atom = 67.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.125613681382, Press = -5.38185099267487 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10456.432 -10456.432 -10524.456 -10524.456 263.26009 263.26009 28022.762 28022.762 367.49604 367.49604 12000 -10455.516 -10455.516 -10525.039 -10525.039 269.06229 269.06229 28028.04 28028.04 222.16915 222.16915 Loop time of 197.358 on 1 procs for 1000 steps with 2000 atoms Performance: 0.438 ns/day, 54.822 hours/ns, 5.067 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 | 196.75 | 196.75 | 196.75 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10553 | 0.10553 | 0.10553 | 0.0 | 0.05 Output | 0.0001723 | 0.0001723 | 0.0001723 | 0.0 | 0.00 Modify | 0.43371 | 0.43371 | 0.43371 | 0.0 | 0.22 Other | | 0.06674 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134788 ave 134788 max 134788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134788 Ave neighs/atom = 67.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.151057245701, Press = -8.50185787112788 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10455.516 -10455.516 -10525.039 -10525.039 269.06229 269.06229 28028.04 28028.04 222.16915 222.16915 13000 -10455.146 -10455.146 -10525.075 -10525.075 270.63105 270.63105 28035.781 28035.781 -416.72634 -416.72634 Loop time of 197.249 on 1 procs for 1000 steps with 2000 atoms Performance: 0.438 ns/day, 54.791 hours/ns, 5.070 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 | 196.64 | 196.64 | 196.64 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10602 | 0.10602 | 0.10602 | 0.0 | 0.05 Output | 0.00021676 | 0.00021676 | 0.00021676 | 0.0 | 0.00 Modify | 0.43597 | 0.43597 | 0.43597 | 0.0 | 0.22 Other | | 0.06631 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134558 ave 134558 max 134558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134558 Ave neighs/atom = 67.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.267813596763, Press = -4.47113237974584 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10455.146 -10455.146 -10525.075 -10525.075 270.63105 270.63105 28035.781 28035.781 -416.72634 -416.72634 14000 -10453.949 -10453.949 -10525.952 -10525.952 278.65764 278.65764 28011.192 28011.192 924.18823 924.18823 Loop time of 197.973 on 1 procs for 1000 steps with 2000 atoms Performance: 0.436 ns/day, 54.993 hours/ns, 5.051 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 | 197.36 | 197.36 | 197.36 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10582 | 0.10582 | 0.10582 | 0.0 | 0.05 Output | 0.00023401 | 0.00023401 | 0.00023401 | 0.0 | 0.00 Modify | 0.4357 | 0.4357 | 0.4357 | 0.0 | 0.22 Other | | 0.06708 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134482 ave 134482 max 134482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134482 Ave neighs/atom = 67.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.271483058836, Press = -6.67203543302332 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10453.949 -10453.949 -10525.952 -10525.952 278.65764 278.65764 28011.192 28011.192 924.18823 924.18823 15000 -10458.763 -10458.763 -10527.685 -10527.685 266.73619 266.73619 28068.302 28068.302 -2481.5826 -2481.5826 Loop time of 175.804 on 1 procs for 1000 steps with 2000 atoms Performance: 0.491 ns/day, 48.834 hours/ns, 5.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.28 | 175.28 | 175.28 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094282 | 0.094282 | 0.094282 | 0.0 | 0.05 Output | 0.00017127 | 0.00017127 | 0.00017127 | 0.0 | 0.00 Modify | 0.36673 | 0.36673 | 0.36673 | 0.0 | 0.21 Other | | 0.06053 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134620 ave 134620 max 134620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134620 Ave neighs/atom = 67.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.055213591741, Press = -6.29818346208109 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10458.763 -10458.763 -10527.685 -10527.685 266.73619 266.73619 28068.302 28068.302 -2481.5826 -2481.5826 16000 -10454.68 -10454.68 -10521.835 -10521.835 259.89925 259.89925 27979.421 27979.421 2804.0853 2804.0853 Loop time of 196.375 on 1 procs for 1000 steps with 2000 atoms Performance: 0.440 ns/day, 54.549 hours/ns, 5.092 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.77 | 195.77 | 195.77 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1055 | 0.1055 | 0.1055 | 0.0 | 0.05 Output | 0.00020797 | 0.00020797 | 0.00020797 | 0.0 | 0.00 Modify | 0.43634 | 0.43634 | 0.43634 | 0.0 | 0.22 Other | | 0.06632 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134088 ave 134088 max 134088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134088 Ave neighs/atom = 67.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.942608457775, Press = -1.35837547072034 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10454.68 -10454.68 -10521.835 -10521.835 259.89925 259.89925 27979.421 27979.421 2804.0853 2804.0853 17000 -10454.247 -10454.247 -10526.128 -10526.128 278.18472 278.18472 28059.564 28059.564 -1636.4007 -1636.4007 Loop time of 195.778 on 1 procs for 1000 steps with 2000 atoms Performance: 0.441 ns/day, 54.383 hours/ns, 5.108 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 | 195.17 | 195.17 | 195.17 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10832 | 0.10832 | 0.10832 | 0.0 | 0.06 Output | 0.00017243 | 0.00017243 | 0.00017243 | 0.0 | 0.00 Modify | 0.43525 | 0.43525 | 0.43525 | 0.0 | 0.22 Other | | 0.06586 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135348 ave 135348 max 135348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135348 Ave neighs/atom = 67.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.937105727425, Press = -6.40001121846163 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10454.247 -10454.247 -10526.128 -10526.128 278.18472 278.18472 28059.564 28059.564 -1636.4007 -1636.4007 18000 -10453.987 -10453.987 -10524.215 -10524.215 271.79166 271.79166 28023.443 28023.443 339.64999 339.64999 Loop time of 192.063 on 1 procs for 1000 steps with 2000 atoms Performance: 0.450 ns/day, 53.351 hours/ns, 5.207 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 | 191.47 | 191.47 | 191.47 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10523 | 0.10523 | 0.10523 | 0.0 | 0.05 Output | 0.00017148 | 0.00017148 | 0.00017148 | 0.0 | 0.00 Modify | 0.42237 | 0.42237 | 0.42237 | 0.0 | 0.22 Other | | 0.06539 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134204 ave 134204 max 134204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134204 Ave neighs/atom = 67.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196245360933, Press = -1.97966656149512 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10453.987 -10453.987 -10524.215 -10524.215 271.79166 271.79166 28023.443 28023.443 339.64999 339.64999 19000 -10454.462 -10454.462 -10524.458 -10524.458 270.89052 270.89052 28028.35 28028.35 151.06261 151.06261 Loop time of 180.917 on 1 procs for 1000 steps with 2000 atoms Performance: 0.478 ns/day, 50.255 hours/ns, 5.527 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.36 | 180.36 | 180.36 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10088 | 0.10088 | 0.10088 | 0.0 | 0.06 Output | 0.00024054 | 0.00024054 | 0.00024054 | 0.0 | 0.00 Modify | 0.39265 | 0.39265 | 0.39265 | 0.0 | 0.22 Other | | 0.0633 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134620 ave 134620 max 134620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134620 Ave neighs/atom = 67.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.230421592417, Press = -4.28762951492117 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10454.462 -10454.462 -10524.458 -10524.458 270.89052 270.89052 28028.35 28028.35 151.06261 151.06261 20000 -10454.626 -10454.626 -10526.564 -10526.564 278.40751 278.40751 28035.641 28035.641 -408.65989 -408.65989 Loop time of 196.542 on 1 procs for 1000 steps with 2000 atoms Performance: 0.440 ns/day, 54.595 hours/ns, 5.088 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 | 195.93 | 195.93 | 195.93 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1056 | 0.1056 | 0.1056 | 0.0 | 0.05 Output | 0.00017147 | 0.00017147 | 0.00017147 | 0.0 | 0.00 Modify | 0.43568 | 0.43568 | 0.43568 | 0.0 | 0.22 Other | | 0.06711 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134502 ave 134502 max 134502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134502 Ave neighs/atom = 67.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.39137508668, Press = -3.95109106728772 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10454.626 -10454.626 -10526.564 -10526.564 278.40751 278.40751 28035.641 28035.641 -408.65989 -408.65989 21000 -10458.861 -10458.861 -10526.622 -10526.622 262.23882 262.23882 28011.452 28011.452 629.16949 629.16949 Loop time of 196.628 on 1 procs for 1000 steps with 2000 atoms Performance: 0.439 ns/day, 54.619 hours/ns, 5.086 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 | 196.01 | 196.01 | 196.01 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10725 | 0.10725 | 0.10725 | 0.0 | 0.05 Output | 0.0002575 | 0.0002575 | 0.0002575 | 0.0 | 0.00 Modify | 0.44367 | 0.44367 | 0.44367 | 0.0 | 0.23 Other | | 0.06776 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134346 ave 134346 max 134346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134346 Ave neighs/atom = 67.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.304484211872, Press = -2.93691095633167 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10458.861 -10458.861 -10526.622 -10526.622 262.23882 262.23882 28011.452 28011.452 629.16949 629.16949 22000 -10454.066 -10454.066 -10524.554 -10524.554 272.7943 272.7943 28047.747 28047.747 -1100.9771 -1100.9771 Loop time of 197.861 on 1 procs for 1000 steps with 2000 atoms Performance: 0.437 ns/day, 54.961 hours/ns, 5.054 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 | 197.23 | 197.23 | 197.23 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10941 | 0.10941 | 0.10941 | 0.0 | 0.06 Output | 0.00017108 | 0.00017108 | 0.00017108 | 0.0 | 0.00 Modify | 0.45138 | 0.45138 | 0.45138 | 0.0 | 0.23 Other | | 0.06867 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134500 ave 134500 max 134500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134500 Ave neighs/atom = 67.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.172128893679, Press = -3.45870862730421 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10454.066 -10454.066 -10524.554 -10524.554 272.7943 272.7943 28047.747 28047.747 -1100.9771 -1100.9771 23000 -10457.975 -10457.975 -10527.638 -10527.638 269.60578 269.60578 28001.137 28001.137 1182.6954 1182.6954 Loop time of 195.575 on 1 procs for 1000 steps with 2000 atoms Performance: 0.442 ns/day, 54.327 hours/ns, 5.113 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 | 194.98 | 194.98 | 194.98 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10476 | 0.10476 | 0.10476 | 0.0 | 0.05 Output | 0.00017282 | 0.00017282 | 0.00017282 | 0.0 | 0.00 Modify | 0.42225 | 0.42225 | 0.42225 | 0.0 | 0.22 Other | | 0.06503 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134178 ave 134178 max 134178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134178 Ave neighs/atom = 67.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.106720763777, Press = -1.20704507035724 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10457.975 -10457.975 -10527.638 -10527.638 269.60578 269.60578 28001.137 28001.137 1182.6954 1182.6954 24000 -10454.311 -10454.311 -10524.511 -10524.511 271.68138 271.68138 28045.85 28045.85 -913.95649 -913.95649 Loop time of 198.506 on 1 procs for 1000 steps with 2000 atoms Performance: 0.435 ns/day, 55.141 hours/ns, 5.038 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 | 197.89 | 197.89 | 197.89 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10762 | 0.10762 | 0.10762 | 0.0 | 0.05 Output | 0.0000279 | 0.000279 | 0.000279 | 0.0 | 0.00 Modify | 0.44341 | 0.44341 | 0.44341 | 0.0 | 0.23 Other | | 0.06753 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135848 ave 135848 max 135848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135848 Ave neighs/atom = 67.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.39200868346, Press = -1.91522935126476 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10422.336 -10422.336 -10507.922 -10507.922 331.22531 331.22531 28083.916 28083.916 -639.85038 -639.85038 25000 -10422.016 -10422.016 -10506.831 -10506.831 328.24384 328.24384 28082.958 28082.958 -531.02039 -531.02039 Loop time of 196.574 on 1 procs for 1000 steps with 2000 atoms Performance: 0.440 ns/day, 54.604 hours/ns, 5.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.95 | 195.95 | 195.95 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10815 | 0.10815 | 0.10815 | 0.0 | 0.06 Output | 0.0001713 | 0.0001713 | 0.0001713 | 0.0 | 0.00 Modify | 0.44325 | 0.44325 | 0.44325 | 0.0 | 0.23 Other | | 0.06757 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135550 ave 135550 max 135550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135550 Ave neighs/atom = 67.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.340353590559, Press = -0.913068356498378 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10422.016 -10422.016 -10506.831 -10506.831 328.24384 328.24384 28082.958 28082.958 -531.02039 -531.02039 26000 -10421.168 -10421.168 -10506.931 -10506.931 331.91456 331.91456 28076.424 28076.424 -129.51226 -129.51226 Loop time of 196.415 on 1 procs for 1000 steps with 2000 atoms Performance: 0.440 ns/day, 54.560 hours/ns, 5.091 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.8 | 195.8 | 195.8 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10732 | 0.10732 | 0.10732 | 0.0 | 0.05 Output | 0.00017041 | 0.00017041 | 0.00017041 | 0.0 | 0.00 Modify | 0.44237 | 0.44237 | 0.44237 | 0.0 | 0.23 Other | | 0.06681 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135690 ave 135690 max 135690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135690 Ave neighs/atom = 67.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.399734220347, Press = -0.0738491719389593 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10421.168 -10421.168 -10506.931 -10506.931 331.91456 331.91456 28076.424 28076.424 -129.51226 -129.51226 27000 -10420.952 -10420.952 -10507.877 -10507.877 336.40779 336.40779 28058.939 28058.939 837.93566 837.93566 Loop time of 195.95 on 1 procs for 1000 steps with 2000 atoms Performance: 0.441 ns/day, 54.431 hours/ns, 5.103 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 | 195.34 | 195.34 | 195.34 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10692 | 0.10692 | 0.10692 | 0.0 | 0.05 Output | 0.00020775 | 0.00020775 | 0.00020775 | 0.0 | 0.00 Modify | 0.44052 | 0.44052 | 0.44052 | 0.0 | 0.22 Other | | 0.06636 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135616 ave 135616 max 135616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135616 Ave neighs/atom = 67.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.339355052745, Press = 1.05162805864986 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10420.952 -10420.952 -10507.877 -10507.877 336.40779 336.40779 28058.939 28058.939 837.93566 837.93566 28000 -10424.209 -10424.209 -10508.49 -10508.49 326.17338 326.17338 28018.864 28018.864 2751.8087 2751.8087 Loop time of 196.624 on 1 procs for 1000 steps with 2000 atoms Performance: 0.439 ns/day, 54.618 hours/ns, 5.086 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 | 196.01 | 196.01 | 196.01 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10767 | 0.10767 | 0.10767 | 0.0 | 0.05 Output | 0.00016955 | 0.00016955 | 0.00016955 | 0.0 | 0.00 Modify | 0.44212 | 0.44212 | 0.44212 | 0.0 | 0.22 Other | | 0.06647 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135808 ave 135808 max 135808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135808 Ave neighs/atom = 67.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.398488309509, Press = 1.22992255434217 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10424.209 -10424.209 -10508.49 -10508.49 326.17338 326.17338 28018.864 28018.864 2751.8087 2751.8087 29000 -10418.134 -10418.134 -10507.399 -10507.399 345.46246 345.46246 28041.921 28041.921 1893.9757 1893.9757 Loop time of 197.008 on 1 procs for 1000 steps with 2000 atoms Performance: 0.439 ns/day, 54.725 hours/ns, 5.076 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.39 | 196.39 | 196.39 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10761 | 0.10761 | 0.10761 | 0.0 | 0.05 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.44742 | 0.44742 | 0.44742 | 0.0 | 0.23 Other | | 0.06602 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136012 ave 136012 max 136012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136012 Ave neighs/atom = 68.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.510552803346, Press = -1.00854841733898 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10418.134 -10418.134 -10507.399 -10507.399 345.46246 345.46246 28041.921 28041.921 1893.9757 1893.9757 30000 -10423.563 -10423.563 -10510.285 -10510.285 335.62382 335.62382 28051.317 28051.317 968.58495 968.58495 Loop time of 196.487 on 1 procs for 1000 steps with 2000 atoms Performance: 0.440 ns/day, 54.580 hours/ns, 5.089 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.87 | 195.87 | 195.87 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10798 | 0.10798 | 0.10798 | 0.0 | 0.05 Output | 0.00022279 | 0.00022279 | 0.00022279 | 0.0 | 0.00 Modify | 0.4464 | 0.4464 | 0.4464 | 0.0 | 0.23 Other | | 0.06626 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136074 ave 136074 max 136074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136074 Ave neighs/atom = 68.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.565836871796, Press = -1.7682703623924 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10423.563 -10423.563 -10510.285 -10510.285 335.62382 335.62382 28051.317 28051.317 968.58495 968.58495 31000 -10425.283 -10425.283 -10508.697 -10508.697 322.82108 322.82108 28045.967 28045.967 1382.3835 1382.3835 Loop time of 195.662 on 1 procs for 1000 steps with 2000 atoms Performance: 0.442 ns/day, 54.351 hours/ns, 5.111 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.05 | 195.05 | 195.05 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10694 | 0.10694 | 0.10694 | 0.0 | 0.05 Output | 0.00021547 | 0.00021547 | 0.00021547 | 0.0 | 0.00 Modify | 0.44357 | 0.44357 | 0.44357 | 0.0 | 0.23 Other | | 0.0658 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135846 ave 135846 max 135846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135846 Ave neighs/atom = 67.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.619433907916, Press = -2.29514912372753 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10425.283 -10425.283 -10508.697 -10508.697 322.82108 322.82108 28045.967 28045.967 1382.3835 1382.3835 32000 -10421.641 -10421.641 -10507.668 -10507.668 332.9346 332.9346 28048.855 28048.855 1197.3367 1197.3367 Loop time of 195.957 on 1 procs for 1000 steps with 2000 atoms Performance: 0.441 ns/day, 54.433 hours/ns, 5.103 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.34 | 195.34 | 195.34 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10746 | 0.10746 | 0.10746 | 0.0 | 0.05 Output | 0.00021673 | 0.00021673 | 0.00021673 | 0.0 | 0.00 Modify | 0.44517 | 0.44517 | 0.44517 | 0.0 | 0.23 Other | | 0.06561 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135666 ave 135666 max 135666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135666 Ave neighs/atom = 67.833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.525392789013, Press = -3.25119496868133 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10421.641 -10421.641 -10507.668 -10507.668 332.9346 332.9346 28048.855 28048.855 1197.3367 1197.3367 33000 -10427.597 -10427.597 -10512.248 -10512.248 327.60746 327.60746 28052.713 28052.713 584.33239 584.33239 Loop time of 195.866 on 1 procs for 1000 steps with 2000 atoms Performance: 0.441 ns/day, 54.407 hours/ns, 5.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.25 | 195.25 | 195.25 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10661 | 0.10661 | 0.10661 | 0.0 | 0.05 Output | 0.00025553 | 0.00025553 | 0.00025553 | 0.0 | 0.00 Modify | 0.4422 | 0.4422 | 0.4422 | 0.0 | 0.23 Other | | 0.06587 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136002 ave 136002 max 136002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136002 Ave neighs/atom = 68.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.46744519932, Press = -5.02896905534863 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10427.597 -10427.597 -10512.248 -10512.248 327.60746 327.60746 28052.713 28052.713 584.33239 584.33239 34000 -10421.761 -10421.761 -10508.177 -10508.177 334.43859 334.43859 28086.81 28086.81 -766.09334 -766.09334 Loop time of 195.911 on 1 procs for 1000 steps with 2000 atoms Performance: 0.441 ns/day, 54.420 hours/ns, 5.104 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.3 | 195.3 | 195.3 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10689 | 0.10689 | 0.10689 | 0.0 | 0.05 Output | 0.00016996 | 0.00016996 | 0.00016996 | 0.0 | 0.00 Modify | 0.43876 | 0.43876 | 0.43876 | 0.0 | 0.22 Other | | 0.0659 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135462 ave 135462 max 135462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135462 Ave neighs/atom = 67.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.37329391175, Press = -4.24149123040911 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10421.761 -10421.761 -10508.177 -10508.177 334.43859 334.43859 28086.81 28086.81 -766.09334 -766.09334 35000 -10426.376 -10426.376 -10511.186 -10511.186 328.22411 328.22411 28079.119 28079.119 -653.82012 -653.82012 Loop time of 196.32 on 1 procs for 1000 steps with 2000 atoms Performance: 0.440 ns/day, 54.533 hours/ns, 5.094 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.7 | 195.7 | 195.7 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10827 | 0.10827 | 0.10827 | 0.0 | 0.06 Output | 0.00026649 | 0.00026649 | 0.00026649 | 0.0 | 0.00 Modify | 0.44332 | 0.44332 | 0.44332 | 0.0 | 0.23 Other | | 0.06707 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135518 ave 135518 max 135518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135518 Ave neighs/atom = 67.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.305444859598, Press = -1.99956547374466 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10426.376 -10426.376 -10511.186 -10511.186 328.22411 328.22411 28079.119 28079.119 -653.82012 -653.82012 36000 -10423.16 -10423.16 -10508.966 -10508.966 332.07661 332.07661 28086.527 28086.527 -908.95169 -908.95169 Loop time of 185.634 on 1 procs for 1000 steps with 2000 atoms Performance: 0.465 ns/day, 51.565 hours/ns, 5.387 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.06 | 185.06 | 185.06 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10189 | 0.10189 | 0.10189 | 0.0 | 0.05 Output | 0.00016909 | 0.00016909 | 0.00016909 | 0.0 | 0.00 Modify | 0.41241 | 0.41241 | 0.41241 | 0.0 | 0.22 Other | | 0.06428 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135250 ave 135250 max 135250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135250 Ave neighs/atom = 67.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.330929943952, Press = -1.30917609892697 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10423.16 -10423.16 -10508.966 -10508.966 332.07661 332.07661 28086.527 28086.527 -908.95169 -908.95169 37000 -10425.1 -10425.1 -10510.558 -10510.558 330.73038 330.73038 28090.093 28090.093 -1374.3237 -1374.3237 Loop time of 183.374 on 1 procs for 1000 steps with 2000 atoms Performance: 0.471 ns/day, 50.937 hours/ns, 5.453 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 | 182.81 | 182.81 | 182.81 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10053 | 0.10053 | 0.10053 | 0.0 | 0.05 Output | 0.00016807 | 0.00016807 | 0.00016807 | 0.0 | 0.00 Modify | 0.402 | 0.402 | 0.402 | 0.0 | 0.22 Other | | 0.06346 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135464 ave 135464 max 135464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135464 Ave neighs/atom = 67.732 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.413493017043, Press = -1.06592154104479 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10425.1 -10425.1 -10510.558 -10510.558 330.73038 330.73038 28090.093 28090.093 -1374.3237 -1374.3237 38000 -10417.933 -10417.933 -10506.483 -10506.483 342.69825 342.69825 28116.14 28116.14 -2124.9998 -2124.9998 Loop time of 168.398 on 1 procs for 1000 steps with 2000 atoms Performance: 0.513 ns/day, 46.777 hours/ns, 5.938 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 | 167.89 | 167.89 | 167.89 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093345 | 0.093345 | 0.093345 | 0.0 | 0.06 Output | 0.00044603 | 0.00044603 | 0.00044603 | 0.0 | 0.00 Modify | 0.35551 | 0.35551 | 0.35551 | 0.0 | 0.21 Other | | 0.05982 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135444 ave 135444 max 135444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135444 Ave neighs/atom = 67.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.446501221129, Press = 0.358649771528909 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10417.933 -10417.933 -10506.483 -10506.483 342.69825 342.69825 28116.14 28116.14 -2124.9998 -2124.9998 39000 -10423.411 -10423.411 -10508.341 -10508.341 328.6889 328.6889 28084.057 28084.057 -572.19434 -572.19434 Loop time of 168.387 on 1 procs for 1000 steps with 2000 atoms Performance: 0.513 ns/day, 46.774 hours/ns, 5.939 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.88 | 167.88 | 167.88 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093502 | 0.093502 | 0.093502 | 0.0 | 0.06 Output | 0.00016906 | 0.00016906 | 0.00016906 | 0.0 | 0.00 Modify | 0.35561 | 0.35561 | 0.35561 | 0.0 | 0.21 Other | | 0.06026 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135442 ave 135442 max 135442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135442 Ave neighs/atom = 67.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.532325533433, Press = 1.03330551286991 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10423.411 -10423.411 -10508.341 -10508.341 328.6889 328.6889 28084.057 28084.057 -572.19434 -572.19434 40000 -10418.655 -10418.655 -10509.068 -10509.068 349.90785 349.90785 28067.407 28067.407 236.54274 236.54274 Loop time of 168.517 on 1 procs for 1000 steps with 2000 atoms Performance: 0.513 ns/day, 46.810 hours/ns, 5.934 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.01 | 168.01 | 168.01 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093249 | 0.093249 | 0.093249 | 0.0 | 0.06 Output | 0.00016963 | 0.00016963 | 0.00016963 | 0.0 | 0.00 Modify | 0.35578 | 0.35578 | 0.35578 | 0.0 | 0.21 Other | | 0.0604 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135400 ave 135400 max 135400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135400 Ave neighs/atom = 67.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.546033509495, Press = 0.777225872691017 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10418.655 -10418.655 -10509.068 -10509.068 349.90785 349.90785 28067.407 28067.407 236.54274 236.54274 41000 -10423.74 -10423.74 -10512.09 -10512.09 341.92581 341.92581 28054.072 28054.072 537.66821 537.66821 Loop time of 168.442 on 1 procs for 1000 steps with 2000 atoms Performance: 0.513 ns/day, 46.789 hours/ns, 5.937 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.93 | 167.93 | 167.93 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09261 | 0.09261 | 0.09261 | 0.0 | 0.05 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.35549 | 0.35549 | 0.35549 | 0.0 | 0.21 Other | | 0.06028 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135530 ave 135530 max 135530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135530 Ave neighs/atom = 67.765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.55088540388, Press = 0.379517493652237 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10423.74 -10423.74 -10512.09 -10512.09 341.92581 341.92581 28054.072 28054.072 537.66821 537.66821 42000 -10425.209 -10425.209 -10509.073 -10509.073 324.56222 324.56222 28041.927 28041.927 1520.7216 1520.7216 Loop time of 171.478 on 1 procs for 1000 steps with 2000 atoms Performance: 0.504 ns/day, 47.633 hours/ns, 5.832 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.96 | 170.96 | 170.96 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094774 | 0.094774 | 0.094774 | 0.0 | 0.06 Output | 0.00017144 | 0.00017144 | 0.00017144 | 0.0 | 0.00 Modify | 0.36505 | 0.36505 | 0.36505 | 0.0 | 0.21 Other | | 0.06092 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135606 ave 135606 max 135606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135606 Ave neighs/atom = 67.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.523714461008, Press = -0.226012283379854 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10425.209 -10425.209 -10509.073 -10509.073 324.56222 324.56222 28041.927 28041.927 1520.7216 1520.7216 43000 -10421.801 -10421.801 -10508.203 -10508.203 334.38606 334.38606 28026.45 28026.45 2369.0641 2369.0641 Loop time of 179.92 on 1 procs for 1000 steps with 2000 atoms Performance: 0.480 ns/day, 49.978 hours/ns, 5.558 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.37 | 179.37 | 179.37 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098469 | 0.098469 | 0.098469 | 0.0 | 0.05 Output | 0.00017338 | 0.00017338 | 0.00017338 | 0.0 | 0.00 Modify | 0.39125 | 0.39125 | 0.39125 | 0.0 | 0.22 Other | | 0.06233 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135890 ave 135890 max 135890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135890 Ave neighs/atom = 67.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.448165513032, Press = -0.575630121458925 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10421.801 -10421.801 -10508.203 -10508.203 334.38606 334.38606 28026.45 28026.45 2369.0641 2369.0641 44000 -10425.152 -10425.152 -10510.681 -10510.681 331.00752 331.00752 27994.587 27994.587 3925.5764 3925.5764 Loop time of 170.151 on 1 procs for 1000 steps with 2000 atoms Performance: 0.508 ns/day, 47.264 hours/ns, 5.877 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.64 | 169.64 | 169.64 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094245 | 0.094245 | 0.094245 | 0.0 | 0.06 Output | 0.00017042 | 0.00017042 | 0.00017042 | 0.0 | 0.00 Modify | 0.35716 | 0.35716 | 0.35716 | 0.0 | 0.21 Other | | 0.05913 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136200 ave 136200 max 136200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136200 Ave neighs/atom = 68.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.420555357672, Press = -1.43088081892247 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10425.152 -10425.152 -10510.681 -10510.681 331.00752 331.00752 27994.587 27994.587 3925.5764 3925.5764 45000 -10420.785 -10420.785 -10506.871 -10506.871 333.16033 333.16033 28013.973 28013.973 3282.3529 3282.3529 Loop time of 169.711 on 1 procs for 1000 steps with 2000 atoms Performance: 0.509 ns/day, 47.142 hours/ns, 5.892 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 | 169.2 | 169.2 | 169.2 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09436 | 0.09436 | 0.09436 | 0.0 | 0.06 Output | 0.00017001 | 0.00017001 | 0.00017001 | 0.0 | 0.00 Modify | 0.3574 | 0.3574 | 0.3574 | 0.0 | 0.21 Other | | 0.0591 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135890 ave 135890 max 135890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135890 Ave neighs/atom = 67.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.419432014598, Press = -2.70786189520975 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10420.785 -10420.785 -10506.871 -10506.871 333.16033 333.16033 28013.973 28013.973 3282.3529 3282.3529 46000 -10423.868 -10423.868 -10511.729 -10511.729 340.03151 340.03151 28051.319 28051.319 661.74971 661.74971 Loop time of 179.303 on 1 procs for 1000 steps with 2000 atoms Performance: 0.482 ns/day, 49.806 hours/ns, 5.577 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.76 | 178.76 | 178.76 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098205 | 0.098205 | 0.098205 | 0.0 | 0.05 Output | 0.00022551 | 0.00022551 | 0.00022551 | 0.0 | 0.00 Modify | 0.38706 | 0.38706 | 0.38706 | 0.0 | 0.22 Other | | 0.06129 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136158 ave 136158 max 136158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136158 Ave neighs/atom = 68.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.464061877578, Press = -1.81582328696641 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10423.868 -10423.868 -10511.729 -10511.729 340.03151 340.03151 28051.319 28051.319 661.74971 661.74971 47000 -10421.152 -10421.152 -10508.883 -10508.883 339.52883 339.52883 28067.99 28067.99 201.0459 201.0459 Loop time of 196.031 on 1 procs for 1000 steps with 2000 atoms Performance: 0.441 ns/day, 54.453 hours/ns, 5.101 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.42 | 195.42 | 195.42 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10583 | 0.10583 | 0.10583 | 0.0 | 0.05 Output | 0.00022801 | 0.00022801 | 0.00022801 | 0.0 | 0.00 Modify | 0.44079 | 0.44079 | 0.44079 | 0.0 | 0.22 Other | | 0.06573 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135630 ave 135630 max 135630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135630 Ave neighs/atom = 67.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.453208336665, Press = -1.74477845916484 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10421.152 -10421.152 -10508.883 -10508.883 339.52883 339.52883 28067.99 28067.99 201.0459 201.0459 48000 -10424.175 -10424.175 -10509.985 -10509.985 332.09451 332.09451 28078.562 28078.562 -469.97772 -469.97772 Loop time of 178.947 on 1 procs for 1000 steps with 2000 atoms Performance: 0.483 ns/day, 49.708 hours/ns, 5.588 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 | 178.4 | 178.4 | 178.4 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097643 | 0.097643 | 0.097643 | 0.0 | 0.05 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.00 Modify | 0.38771 | 0.38771 | 0.38771 | 0.0 | 0.22 Other | | 0.06155 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135652 ave 135652 max 135652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135652 Ave neighs/atom = 67.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.429186377042, Press = -2.02418545178704 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10424.175 -10424.175 -10509.985 -10509.985 332.09451 332.09451 28078.562 28078.562 -469.97772 -469.97772 49000 -10419.274 -10419.274 -10507.16 -10507.16 340.12926 340.12926 28108.347 28108.347 -1869.813 -1869.813 Loop time of 190.637 on 1 procs for 1000 steps with 2000 atoms Performance: 0.453 ns/day, 52.955 hours/ns, 5.246 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 | 190.06 | 190.06 | 190.06 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10304 | 0.10304 | 0.10304 | 0.0 | 0.05 Output | 0.00018037 | 0.00018037 | 0.00018037 | 0.0 | 0.00 Modify | 0.41072 | 0.41072 | 0.41072 | 0.0 | 0.22 Other | | 0.06373 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135308 ave 135308 max 135308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135308 Ave neighs/atom = 67.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.379935839324, Press = -2.24413601864398 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10419.274 -10419.274 -10507.16 -10507.16 340.12926 340.12926 28108.347 28108.347 -1869.813 -1869.813 50000 -10422.944 -10422.944 -10508.809 -10508.809 332.3047 332.3047 28132.891 28132.891 -3520.8692 -3520.8692 Loop time of 194.121 on 1 procs for 1000 steps with 2000 atoms Performance: 0.445 ns/day, 53.923 hours/ns, 5.151 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 | 193.52 | 193.52 | 193.52 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10594 | 0.10594 | 0.10594 | 0.0 | 0.05 Output | 0.000169 | 0.000169 | 0.000169 | 0.0 | 0.00 Modify | 0.43268 | 0.43268 | 0.43268 | 0.0 | 0.22 Other | | 0.06568 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135462 ave 135462 max 135462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135462 Ave neighs/atom = 67.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.40137043703, Press = -1.61758999973592 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10422.944 -10422.944 -10508.809 -10508.809 332.3047 332.3047 28132.891 28132.891 -3520.8692 -3520.8692 51000 -10418.991 -10418.991 -10507.971 -10507.971 344.36185 344.36185 28118.605 28118.605 -2542.9582 -2542.9582 Loop time of 194.568 on 1 procs for 1000 steps with 2000 atoms Performance: 0.444 ns/day, 54.047 hours/ns, 5.140 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.96 | 193.96 | 193.96 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1069 | 0.1069 | 0.1069 | 0.0 | 0.05 Output | 0.00016828 | 0.00016828 | 0.00016828 | 0.0 | 0.00 Modify | 0.43943 | 0.43943 | 0.43943 | 0.0 | 0.23 Other | | 0.06492 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135158 ave 135158 max 135158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135158 Ave neighs/atom = 67.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.472577452148, Press = -0.69466565566731 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10418.991 -10418.991 -10507.971 -10507.971 344.36185 344.36185 28118.605 28118.605 -2542.9582 -2542.9582 52000 -10422.134 -10422.134 -10508.323 -10508.323 333.56029 333.56029 28092.128 28092.128 -1204.6611 -1204.6611 Loop time of 179.927 on 1 procs for 1000 steps with 2000 atoms Performance: 0.480 ns/day, 49.980 hours/ns, 5.558 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 | 179.38 | 179.38 | 179.38 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098746 | 0.098746 | 0.098746 | 0.0 | 0.05 Output | 0.00023044 | 0.00023044 | 0.00023044 | 0.0 | 0.00 Modify | 0.38969 | 0.38969 | 0.38969 | 0.0 | 0.22 Other | | 0.06158 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135474 ave 135474 max 135474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135474 Ave neighs/atom = 67.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.475477745506, Press = -0.235646341157684 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10422.134 -10422.134 -10508.323 -10508.323 333.56029 333.56029 28092.128 28092.128 -1204.6611 -1204.6611 53000 -10427.63 -10427.63 -10510.308 -10510.308 319.97389 319.97389 28071.024 28071.024 -411.97084 -411.97084 Loop time of 197.136 on 1 procs for 1000 steps with 2000 atoms Performance: 0.438 ns/day, 54.760 hours/ns, 5.073 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 | 196.54 | 196.54 | 196.54 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1048 | 0.1048 | 0.1048 | 0.0 | 0.05 Output | 0.00021114 | 0.00021114 | 0.00021114 | 0.0 | 0.00 Modify | 0.42978 | 0.42978 | 0.42978 | 0.0 | 0.22 Other | | 0.06478 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135504 ave 135504 max 135504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135504 Ave neighs/atom = 67.752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.456031654227, Press = -0.0649866971883368 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10427.63 -10427.63 -10510.308 -10510.308 319.97389 319.97389 28071.024 28071.024 -411.97084 -411.97084 54000 -10422.126 -10422.126 -10509.313 -10509.313 337.41989 337.41989 28064.62 28064.62 207.65059 207.65059 Loop time of 197.602 on 1 procs for 1000 steps with 2000 atoms Performance: 0.437 ns/day, 54.889 hours/ns, 5.061 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 | 197.01 | 197.01 | 197.01 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10482 | 0.10482 | 0.10482 | 0.0 | 0.05 Output | 0.0001694 | 0.0001694 | 0.0001694 | 0.0 | 0.00 Modify | 0.4279 | 0.4279 | 0.4279 | 0.0 | 0.22 Other | | 0.064 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135478 ave 135478 max 135478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135478 Ave neighs/atom = 67.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.389755508226, Press = 0.302214954479423 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10422.126 -10422.126 -10509.313 -10509.313 337.41989 337.41989 28064.62 28064.62 207.65059 207.65059 55000 -10423.436 -10423.436 -10509.467 -10509.467 332.94716 332.94716 28012.324 28012.324 3168.3125 3168.3125 Loop time of 193.021 on 1 procs for 1000 steps with 2000 atoms Performance: 0.448 ns/day, 53.617 hours/ns, 5.181 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 | 192.42 | 192.42 | 192.42 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10458 | 0.10458 | 0.10458 | 0.0 | 0.05 Output | 0.00027844 | 0.00027844 | 0.00027844 | 0.0 | 0.00 Modify | 0.4297 | 0.4297 | 0.4297 | 0.0 | 0.22 Other | | 0.06497 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135656 ave 135656 max 135656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135656 Ave neighs/atom = 67.828 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.375634742804, Press = 1.27638331531542 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10423.436 -10423.436 -10509.467 -10509.467 332.94716 332.94716 28012.324 28012.324 3168.3125 3168.3125 56000 -10416.893 -10416.893 -10507.93 -10507.93 352.32188 352.32188 28023.585 28023.585 3013.2574 3013.2574 Loop time of 196.341 on 1 procs for 1000 steps with 2000 atoms Performance: 0.440 ns/day, 54.539 hours/ns, 5.093 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.72 | 195.72 | 195.72 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10782 | 0.10782 | 0.10782 | 0.0 | 0.05 Output | 0.00021268 | 0.00021268 | 0.00021268 | 0.0 | 0.00 Modify | 0.44464 | 0.44464 | 0.44464 | 0.0 | 0.23 Other | | 0.06567 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135976 ave 135976 max 135976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135976 Ave neighs/atom = 67.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.40429779333, Press = 0.181427664153462 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10416.893 -10416.893 -10507.93 -10507.93 352.32188 352.32188 28023.585 28023.585 3013.2574 3013.2574 57000 -10424.994 -10424.994 -10510.723 -10510.723 331.7813 331.7813 28036.244 28036.244 1809.138 1809.138 Loop time of 196.381 on 1 procs for 1000 steps with 2000 atoms Performance: 0.440 ns/day, 54.550 hours/ns, 5.092 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.77 | 195.77 | 195.77 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10582 | 0.10582 | 0.10582 | 0.0 | 0.05 Output | 0.00021179 | 0.00021179 | 0.00021179 | 0.0 | 0.00 Modify | 0.44131 | 0.44131 | 0.44131 | 0.0 | 0.22 Other | | 0.06473 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135896 ave 135896 max 135896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135896 Ave neighs/atom = 67.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.439721283475, Press = -0.493737899829826 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10424.994 -10424.994 -10510.723 -10510.723 331.7813 331.7813 28036.244 28036.244 1809.138 1809.138 58000 -10419.909 -10419.909 -10507.034 -10507.034 337.18036 337.18036 28050.403 28050.403 1409.2585 1409.2585 Loop time of 185.104 on 1 procs for 1000 steps with 2000 atoms Performance: 0.467 ns/day, 51.418 hours/ns, 5.402 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 | 184.54 | 184.54 | 184.54 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10085 | 0.10085 | 0.10085 | 0.0 | 0.05 Output | 0.00022541 | 0.00022541 | 0.00022541 | 0.0 | 0.00 Modify | 0.40433 | 0.40433 | 0.40433 | 0.0 | 0.22 Other | | 0.06267 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135688 ave 135688 max 135688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135688 Ave neighs/atom = 67.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.459989789635, Press = -0.801993801795456 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10419.909 -10419.909 -10507.034 -10507.034 337.18036 337.18036 28050.403 28050.403 1409.2585 1409.2585 59000 -10424.013 -10424.013 -10508.466 -10508.466 326.84113 326.84113 28048.719 28048.719 1166.623 1166.623 Loop time of 197.309 on 1 procs for 1000 steps with 2000 atoms Performance: 0.438 ns/day, 54.808 hours/ns, 5.068 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 | 196.7 | 196.7 | 196.7 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10486 | 0.10486 | 0.10486 | 0.0 | 0.05 Output | 0.0001714 | 0.0001714 | 0.0001714 | 0.0 | 0.00 Modify | 0.43693 | 0.43693 | 0.43693 | 0.0 | 0.22 Other | | 0.06482 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135830 ave 135830 max 135830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135830 Ave neighs/atom = 67.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.490795552119, Press = -1.07465948854091 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10424.013 -10424.013 -10508.466 -10508.466 326.84113 326.84113 28048.719 28048.719 1166.623 1166.623 60000 -10426.205 -10426.205 -10509.421 -10509.421 322.05613 322.05613 28055.709 28055.709 636.79679 636.79679 Loop time of 197.411 on 1 procs for 1000 steps with 2000 atoms Performance: 0.438 ns/day, 54.836 hours/ns, 5.066 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 | 196.79 | 196.79 | 196.79 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10771 | 0.10771 | 0.10771 | 0.0 | 0.05 Output | 0.00017163 | 0.00017163 | 0.00017163 | 0.0 | 0.00 Modify | 0.44518 | 0.44518 | 0.44518 | 0.0 | 0.23 Other | | 0.06598 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135704 ave 135704 max 135704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135704 Ave neighs/atom = 67.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.492502882143, Press = -2.62553697220844 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10426.205 -10426.205 -10509.421 -10509.421 322.05613 322.05613 28055.709 28055.709 636.79679 636.79679 61000 -10420.953 -10420.953 -10509.339 -10509.339 342.06343 342.06343 28093.321 28093.321 -1205.1461 -1205.1461 Loop time of 197.653 on 1 procs for 1000 steps with 2000 atoms Performance: 0.437 ns/day, 54.904 hours/ns, 5.059 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 | 197.05 | 197.05 | 197.05 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10645 | 0.10645 | 0.10645 | 0.0 | 0.05 Output | 0.00017022 | 0.00017022 | 0.00017022 | 0.0 | 0.00 Modify | 0.43516 | 0.43516 | 0.43516 | 0.0 | 0.22 Other | | 0.06571 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135884 ave 135884 max 135884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135884 Ave neighs/atom = 67.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.458850581314, Press = -1.93187744549109 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10420.953 -10420.953 -10509.339 -10509.339 342.06343 342.06343 28093.321 28093.321 -1205.1461 -1205.1461 62000 -10426.596 -10426.596 -10509.216 -10509.216 319.74837 319.74837 28090.051 28090.051 -1172.8049 -1172.8049 Loop time of 188.124 on 1 procs for 1000 steps with 2000 atoms Performance: 0.459 ns/day, 52.257 hours/ns, 5.316 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 | 187.54 | 187.54 | 187.54 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10328 | 0.10328 | 0.10328 | 0.0 | 0.05 Output | 0.00016917 | 0.00016917 | 0.00016917 | 0.0 | 0.00 Modify | 0.4191 | 0.4191 | 0.4191 | 0.0 | 0.22 Other | | 0.06381 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135314 ave 135314 max 135314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135314 Ave neighs/atom = 67.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.443350139183, Press = -0.984371361914757 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10426.596 -10426.596 -10509.216 -10509.216 319.74837 319.74837 28090.051 28090.051 -1172.8049 -1172.8049 63000 -10423.054 -10423.054 -10508.583 -10508.583 331.00482 331.00482 28101.674 28101.674 -1704.8347 -1704.8347 Loop time of 187.809 on 1 procs for 1000 steps with 2000 atoms Performance: 0.460 ns/day, 52.169 hours/ns, 5.325 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 | 187.23 | 187.23 | 187.23 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10399 | 0.10399 | 0.10399 | 0.0 | 0.06 Output | 0.00026289 | 0.00026289 | 0.00026289 | 0.0 | 0.00 Modify | 0.41638 | 0.41638 | 0.41638 | 0.0 | 0.22 Other | | 0.06347 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135452 ave 135452 max 135452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135452 Ave neighs/atom = 67.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.393028217356, Press = -0.565573607410187 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10423.054 -10423.054 -10508.583 -10508.583 331.00482 331.00482 28101.674 28101.674 -1704.8347 -1704.8347 64000 -10416.732 -10416.732 -10504.067 -10504.067 337.99802 337.99802 28109.26 28109.26 -1514.3371 -1514.3371 Loop time of 195.867 on 1 procs for 1000 steps with 2000 atoms Performance: 0.441 ns/day, 54.407 hours/ns, 5.106 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 | 195.24 | 195.24 | 195.24 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10828 | 0.10828 | 0.10828 | 0.0 | 0.06 Output | 0.00017021 | 0.00017021 | 0.00017021 | 0.0 | 0.00 Modify | 0.44911 | 0.44911 | 0.44911 | 0.0 | 0.23 Other | | 0.06677 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135272 ave 135272 max 135272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135272 Ave neighs/atom = 67.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.440122984417, Press = -0.395904050055103 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10416.732 -10416.732 -10504.067 -10504.067 337.99802 337.99802 28109.26 28109.26 -1514.3371 -1514.3371 65000 -10425.067 -10425.067 -10510.649 -10510.649 331.20925 331.20925 28111.576 28111.576 -2525.2406 -2525.2406 Loop time of 195.613 on 1 procs for 1000 steps with 2000 atoms Performance: 0.442 ns/day, 54.337 hours/ns, 5.112 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195 | 195 | 195 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10824 | 0.10824 | 0.10824 | 0.0 | 0.06 Output | 0.00017226 | 0.00017226 | 0.00017226 | 0.0 | 0.00 Modify | 0.44178 | 0.44178 | 0.44178 | 0.0 | 0.23 Other | | 0.06662 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135722 ave 135722 max 135722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135722 Ave neighs/atom = 67.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.451649097174, Press = 0.182446226624661 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10425.067 -10425.067 -10510.649 -10510.649 331.20925 331.20925 28111.576 28111.576 -2525.2406 -2525.2406 66000 -10420.37 -10420.37 -10507.761 -10507.761 338.21497 338.21497 28116.872 28116.872 -2429.156 -2429.156 Loop time of 195.559 on 1 procs for 1000 steps with 2000 atoms Performance: 0.442 ns/day, 54.322 hours/ns, 5.114 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.94 | 194.94 | 194.94 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10882 | 0.10882 | 0.10882 | 0.0 | 0.06 Output | 0.00017167 | 0.00017167 | 0.00017167 | 0.0 | 0.00 Modify | 0.44442 | 0.44442 | 0.44442 | 0.0 | 0.23 Other | | 0.06642 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135130 ave 135130 max 135130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135130 Ave neighs/atom = 67.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.453461146593, Press = 1.21553546215498 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10420.37 -10420.37 -10507.761 -10507.761 338.21497 338.21497 28116.872 28116.872 -2429.156 -2429.156 67000 -10425.198 -10425.198 -10510.39 -10510.39 329.7034 329.7034 28075.102 28075.102 -416.95931 -416.95931 Loop time of 195.756 on 1 procs for 1000 steps with 2000 atoms Performance: 0.441 ns/day, 54.377 hours/ns, 5.108 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.14 | 195.14 | 195.14 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10874 | 0.10874 | 0.10874 | 0.0 | 0.06 Output | 0.00017223 | 0.00017223 | 0.00017223 | 0.0 | 0.00 Modify | 0.44475 | 0.44475 | 0.44475 | 0.0 | 0.23 Other | | 0.06661 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135456 ave 135456 max 135456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135456 Ave neighs/atom = 67.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.466332720048, Press = 0.713287412692582 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10425.198 -10425.198 -10510.39 -10510.39 329.7034 329.7034 28075.102 28075.102 -416.95931 -416.95931 68000 -10419.392 -10419.392 -10508.485 -10508.485 344.79977 344.79977 28064.653 28064.653 499.67041 499.67041 Loop time of 197.205 on 1 procs for 1000 steps with 2000 atoms Performance: 0.438 ns/day, 54.779 hours/ns, 5.071 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 | 196.59 | 196.59 | 196.59 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10758 | 0.10758 | 0.10758 | 0.0 | 0.05 Output | 0.00022427 | 0.00022427 | 0.00022427 | 0.0 | 0.00 Modify | 0.43681 | 0.43681 | 0.43681 | 0.0 | 0.22 Other | | 0.06618 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135412 ave 135412 max 135412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135412 Ave neighs/atom = 67.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.42689208288, Press = 0.424696107667424 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10419.392 -10419.392 -10508.485 -10508.485 344.79977 344.79977 28064.653 28064.653 499.67041 499.67041 69000 -10426.277 -10426.277 -10511.522 -10511.522 329.90408 329.90408 28041.56 28041.56 1224.1176 1224.1176 Loop time of 197.606 on 1 procs for 1000 steps with 2000 atoms Performance: 0.437 ns/day, 54.890 hours/ns, 5.061 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 | 196.98 | 196.98 | 196.98 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10875 | 0.10875 | 0.10875 | 0.0 | 0.06 Output | 0.00048951 | 0.00048951 | 0.00048951 | 0.0 | 0.00 Modify | 0.44752 | 0.44752 | 0.44752 | 0.0 | 0.23 Other | | 0.0672 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135632 ave 135632 max 135632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135632 Ave neighs/atom = 67.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.408450924052, Press = 0.309523465044469 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10426.277 -10426.277 -10511.522 -10511.522 329.90408 329.90408 28041.56 28041.56 1224.1176 1224.1176 70000 -10421.797 -10421.797 -10506.327 -10506.327 327.13927 327.13927 28012.553 28012.553 3386.4039 3386.4039 Loop time of 184.713 on 1 procs for 1000 steps with 2000 atoms Performance: 0.468 ns/day, 51.309 hours/ns, 5.414 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.14 | 184.14 | 184.14 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10217 | 0.10217 | 0.10217 | 0.0 | 0.06 Output | 0.00017011 | 0.00017011 | 0.00017011 | 0.0 | 0.00 Modify | 0.40995 | 0.40995 | 0.40995 | 0.0 | 0.22 Other | | 0.06336 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135508 ave 135508 max 135508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135508 Ave neighs/atom = 67.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.352126387701, Press = 0.168477981959523 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10421.797 -10421.797 -10506.327 -10506.327 327.13927 327.13927 28012.553 28012.553 3386.4039 3386.4039 71000 -10425.39 -10425.39 -10511.768 -10511.768 334.29021 334.29021 27976.481 27976.481 4803.3629 4803.3629 Loop time of 169.259 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.016 hours/ns, 5.908 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.75 | 168.75 | 168.75 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093634 | 0.093634 | 0.093634 | 0.0 | 0.06 Output | 0.00016906 | 0.00016906 | 0.00016906 | 0.0 | 0.00 Modify | 0.35707 | 0.35707 | 0.35707 | 0.0 | 0.21 Other | | 0.05943 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136024 ave 136024 max 136024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136024 Ave neighs/atom = 68.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.32805056955, Press = -0.629783727059891 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10425.39 -10425.39 -10511.768 -10511.768 334.29021 334.29021 27976.481 27976.481 4803.3629 4803.3629 72000 -10420.824 -10420.824 -10507.49 -10507.49 335.4084 335.4084 28045.486 28045.486 1640.8986 1640.8986 Loop time of 169.287 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.024 hours/ns, 5.907 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.78 | 168.78 | 168.78 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093443 | 0.093443 | 0.093443 | 0.0 | 0.06 Output | 0.00021202 | 0.00021202 | 0.00021202 | 0.0 | 0.00 Modify | 0.35833 | 0.35833 | 0.35833 | 0.0 | 0.21 Other | | 0.05916 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136190 ave 136190 max 136190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136190 Ave neighs/atom = 68.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.301120653314, Press = -0.554806195250536 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10420.824 -10420.824 -10507.49 -10507.49 335.4084 335.4084 28045.486 28045.486 1640.8986 1640.8986 73000 -10423.621 -10423.621 -10509.905 -10509.905 333.92842 333.92842 28061.825 28061.825 322.03138 322.03138 Loop time of 168.658 on 1 procs for 1000 steps with 2000 atoms Performance: 0.512 ns/day, 46.849 hours/ns, 5.929 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.15 | 168.15 | 168.15 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093398 | 0.093398 | 0.093398 | 0.0 | 0.06 Output | 0.00016939 | 0.00016939 | 0.00016939 | 0.0 | 0.00 Modify | 0.35735 | 0.35735 | 0.35735 | 0.0 | 0.21 Other | | 0.05949 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135770 ave 135770 max 135770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135770 Ave neighs/atom = 67.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.288123280803, Press = -0.589616819466736 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10423.621 -10423.621 -10509.905 -10509.905 333.92842 333.92842 28061.825 28061.825 322.03138 322.03138 74000 -10420.239 -10420.239 -10509.763 -10509.763 346.4683 346.4683 28079.58 28079.58 -481.97883 -481.97883 Loop time of 193.638 on 1 procs for 1000 steps with 2000 atoms Performance: 0.446 ns/day, 53.788 hours/ns, 5.164 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 | 193.04 | 193.04 | 193.04 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10563 | 0.10563 | 0.10563 | 0.0 | 0.05 Output | 0.00017072 | 0.00017072 | 0.00017072 | 0.0 | 0.00 Modify | 0.4273 | 0.4273 | 0.4273 | 0.0 | 0.22 Other | | 0.06423 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135610 ave 135610 max 135610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135610 Ave neighs/atom = 67.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.329150793447, Press = -0.787212985076996 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10420.239 -10420.239 -10509.763 -10509.763 346.4683 346.4683 28079.58 28079.58 -481.97883 -481.97883 75000 -10424.903 -10424.903 -10508.765 -10508.765 324.55484 324.55484 28092.073 28092.073 -1212.8089 -1212.8089 Loop time of 196.611 on 1 procs for 1000 steps with 2000 atoms Performance: 0.439 ns/day, 54.614 hours/ns, 5.086 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 | 195.99 | 195.99 | 195.99 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10827 | 0.10827 | 0.10827 | 0.0 | 0.06 Output | 0.00017024 | 0.00017024 | 0.00017024 | 0.0 | 0.00 Modify | 0.44589 | 0.44589 | 0.44589 | 0.0 | 0.23 Other | | 0.06642 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135386 ave 135386 max 135386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135386 Ave neighs/atom = 67.693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.321364564888, Press = -1.076454232849 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume ress v_P_metal 75000 -10442.879 -10442.879 -10519.465 -10519.465 296.39688 296.39688 28028.342 28028.342 952.52312 952.52312 76000 -10448.125 -10448.125 -10522.525 -10522.525 287.93672 287.93672 28047.695 28047.695 -679.83568 -679.83568 Loop time of 196.961 on 1 procs for 1000 steps with 2000 atoms Performance: 0.439 ns/day, 54.711 hours/ns, 5.077 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.35 | 196.35 | 196.35 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10677 | 0.10677 | 0.10677 | 0.0 | 0.05 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.4391 | 0.4391 | 0.4391 | 0.0 | 0.22 Other | | 0.06504 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134982 ave 134982 max 134982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134982 Ave neighs/atom = 67.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.781503316714, Press = 0.1450860029328 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -10448.125 -10448.125 -10522.525 -10522.525 287.93672 287.93672 28047.695 28047.695 -679.83568 -679.83568 77000 -10443.565 -10443.565 -10520.197 -10520.197 296.57686 296.57686 28048.974 28048.974 -448.66554 -448.66554 Loop time of 196.445 on 1 procs for 1000 steps with 2000 atoms Performance: 0.440 ns/day, 54.568 hours/ns, 5.090 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.83 | 195.83 | 195.83 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10695 | 0.10695 | 0.10695 | 0.0 | 0.05 Output | 0.00021227 | 0.00021227 | 0.00021227 | 0.0 | 0.00 Modify | 0.44721 | 0.44721 | 0.44721 | 0.0 | 0.23 Other | | 0.06567 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134506 ave 134506 max 134506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134506 Ave neighs/atom = 67.253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.774552761431, Press = -0.480028144951583 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -10443.565 -10443.565 -10520.197 -10520.197 296.57686 296.57686 28048.974 28048.974 -448.66554 -448.66554 78000 -10446.771 -10446.771 -10521.825 -10521.825 290.46801 290.46801 28008.574 28008.574 1593.7831 1593.7831 Loop time of 194.631 on 1 procs for 1000 steps with 2000 atoms Performance: 0.444 ns/day, 54.064 hours/ns, 5.138 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 | 194.02 | 194.02 | 194.02 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10574 | 0.10574 | 0.10574 | 0.0 | 0.05 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.438 | 0.438 | 0.438 | 0.0 | 0.23 Other | | 0.06668 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134844 ave 134844 max 134844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134844 Ave neighs/atom = 67.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.757517540316, Press = 0.0438043545222928 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -10446.771 -10446.771 -10521.825 -10521.825 290.46801 290.46801 28008.574 28008.574 1593.7831 1593.7831 79000 -10444.59 -10444.59 -10521.086 -10521.086 296.04724 296.04724 28063.107 28063.107 -1126.78 -1126.78 Loop time of 180.702 on 1 procs for 1000 steps with 2000 atoms Performance: 0.478 ns/day, 50.195 hours/ns, 5.534 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 | 180.15 | 180.15 | 180.15 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099119 | 0.099119 | 0.099119 | 0.0 | 0.05 Output | 0.00016855 | 0.00016855 | 0.00016855 | 0.0 | 0.00 Modify | 0.39115 | 0.39115 | 0.39115 | 0.0 | 0.22 Other | | 0.06319 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135030 ave 135030 max 135030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135030 Ave neighs/atom = 67.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.773154297783, Press = 0.48414916264188 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -10444.59 -10444.59 -10521.086 -10521.086 296.04724 296.04724 28063.107 28063.107 -1126.78 -1126.78 80000 -10445.187 -10445.187 -10519.75 -10519.75 288.56599 288.56599 28055.978 28055.978 -837.49863 -837.49863 Loop time of 169.135 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 46.982 hours/ns, 5.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.62 | 168.62 | 168.62 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094341 | 0.094341 | 0.094341 | 0.0 | 0.06 Output | 0.00021074 | 0.00021074 | 0.00021074 | 0.0 | 0.00 Modify | 0.35679 | 0.35679 | 0.35679 | 0.0 | 0.21 Other | | 0.06036 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134726 ave 134726 max 134726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134726 Ave neighs/atom = 67.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.759601933776, Press = -0.947875442014829 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -10445.187 -10445.187 -10519.75 -10519.75 288.56599 288.56599 28055.978 28055.978 -837.49863 -837.49863 81000 -10446.983 -10446.983 -10522.159 -10522.159 290.94084 290.94084 28001.49 28001.49 1959.022 1959.022 Loop time of 169.137 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 46.983 hours/ns, 5.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.63 | 168.63 | 168.63 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094091 | 0.094091 | 0.094091 | 0.0 | 0.06 Output | 0.00016929 | 0.00016929 | 0.00016929 | 0.0 | 0.00 Modify | 0.35764 | 0.35764 | 0.35764 | 0.0 | 0.21 Other | | 0.06009 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134732 ave 134732 max 134732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134732 Ave neighs/atom = 67.366 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.77279502112, Press = 0.0251351055278009 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -10446.983 -10446.983 -10522.159 -10522.159 290.94084 290.94084 28001.49 28001.49 1959.022 1959.022 82000 -10443.981 -10443.981 -10518.545 -10518.545 288.57226 288.57226 28056.788 28056.788 -618.32901 -618.32901 Loop time of 173.136 on 1 procs for 1000 steps with 2000 atoms Performance: 0.499 ns/day, 48.093 hours/ns, 5.776 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.61 | 172.61 | 172.61 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094563 | 0.094563 | 0.094563 | 0.0 | 0.05 Output | 0.00023882 | 0.00023882 | 0.00023882 | 0.0 | 0.00 Modify | 0.36681 | 0.36681 | 0.36681 | 0.0 | 0.21 Other | | 0.06026 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134930 ave 134930 max 134930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134930 Ave neighs/atom = 67.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.74480271265, Press = 0.170259882422016 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -10443.981 -10443.981 -10518.545 -10518.545 288.57226 288.57226 28056.788 28056.788 -618.32901 -618.32901 83000 -10446.093 -10446.093 -10521.346 -10521.346 291.23848 291.23848 28039.999 28039.999 -26.442459 -26.442459 Loop time of 188.913 on 1 procs for 1000 steps with 2000 atoms Performance: 0.457 ns/day, 52.476 hours/ns, 5.293 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.34 | 188.34 | 188.34 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10226 | 0.10226 | 0.10226 | 0.0 | 0.05 Output | 0.00015921 | 0.00015921 | 0.00015921 | 0.0 | 0.00 Modify | 0.40958 | 0.40958 | 0.40958 | 0.0 | 0.22 Other | | 0.06523 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134828 ave 134828 max 134828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134828 Ave neighs/atom = 67.414 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.733326730013, Press = -0.365514643915847 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -10446.093 -10446.093 -10521.346 -10521.346 291.23848 291.23848 28039.999 28039.999 -26.442459 -26.442459 84000 -10443.876 -10443.876 -10520.39 -10520.39 296.11887 296.11887 28027.739 28027.739 662.4905 662.4905 Loop time of 171.769 on 1 procs for 1000 steps with 2000 atoms Performance: 0.503 ns/day, 47.714 hours/ns, 5.822 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.25 | 171.25 | 171.25 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095855 | 0.095855 | 0.095855 | 0.0 | 0.06 Output | 0.00016643 | 0.00016643 | 0.00016643 | 0.0 | 0.00 Modify | 0.36603 | 0.36603 | 0.36603 | 0.0 | 0.21 Other | | 0.05964 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134760 ave 134760 max 134760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134760 Ave neighs/atom = 67.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.720531675584, Press = -0.158986475014063 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -10443.876 -10443.876 -10520.39 -10520.39 296.11887 296.11887 28027.739 28027.739 662.4905 662.4905 85000 -10447.411 -10447.411 -10522.515 -10522.515 290.65908 290.65908 28028.347 28028.347 565.01815 565.01815 Loop time of 169.178 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 46.994 hours/ns, 5.911 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.66 | 168.66 | 168.66 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094573 | 0.094573 | 0.094573 | 0.0 | 0.06 Output | 0.00016898 | 0.00016898 | 0.00016898 | 0.0 | 0.00 Modify | 0.35996 | 0.35996 | 0.35996 | 0.0 | 0.21 Other | | 0.05945 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134816 ave 134816 max 134816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134816 Ave neighs/atom = 67.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.72304667023, Press = 0.114002895096039 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -10447.411 -10447.411 -10522.515 -10522.515 290.65908 290.65908 28028.347 28028.347 565.01815 565.01815 86000 -10443.333 -10443.333 -10518.173 -10518.173 289.64122 289.64122 28092.913 28092.913 -2677.8992 -2677.8992 Loop time of 169.205 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 47.001 hours/ns, 5.910 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 | 168.69 | 168.69 | 168.69 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093954 | 0.093954 | 0.093954 | 0.0 | 0.06 Output | 0.0001699 | 0.0001699 | 0.0001699 | 0.0 | 0.00 Modify | 0.35948 | 0.35948 | 0.35948 | 0.0 | 0.21 Other | | 0.05944 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134746 ave 134746 max 134746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134746 Ave neighs/atom = 67.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.702278987213, Press = -0.140089492094772 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -10443.333 -10443.333 -10518.173 -10518.173 289.64122 289.64122 28092.913 28092.913 -2677.8992 -2677.8992 87000 -10446.8 -10446.8 -10522.787 -10522.787 294.07783 294.07783 28019.173 28019.173 868.77672 868.77672 Loop time of 169.387 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.052 hours/ns, 5.904 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 | 168.87 | 168.87 | 168.87 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094243 | 0.094243 | 0.094243 | 0.0 | 0.06 Output | 0.0001682 | 0.0001682 | 0.0001682 | 0.0 | 0.00 Modify | 0.36048 | 0.36048 | 0.36048 | 0.0 | 0.21 Other | | 0.05973 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134652 ave 134652 max 134652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134652 Ave neighs/atom = 67.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.706579041416, Press = -0.813753256113192 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -10446.8 -10446.8 -10522.787 -10522.787 294.07783 294.07783 28019.173 28019.173 868.77672 868.77672 88000 -10443.563 -10443.563 -10519.67 -10519.67 294.54149 294.54149 28025.908 28025.908 972.97185 972.97185 Loop time of 169.465 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.074 hours/ns, 5.901 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 | 168.95 | 168.95 | 168.95 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093754 | 0.093754 | 0.093754 | 0.0 | 0.06 Output | 0.00021157 | 0.00021157 | 0.00021157 | 0.0 | 0.00 Modify | 0.35943 | 0.35943 | 0.35943 | 0.0 | 0.21 Other | | 0.05914 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134828 ave 134828 max 134828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134828 Ave neighs/atom = 67.414 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.693378959967, Press = 0.337893122781448 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -10443.563 -10443.563 -10519.67 -10519.67 294.54149 294.54149 28025.908 28025.908 972.97185 972.97185 89000 -10444.521 -10444.521 -10519.072 -10519.072 288.52108 288.52108 28062.275 28062.275 -1031.7219 -1031.7219 Loop time of 169.566 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.102 hours/ns, 5.897 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 | 169.05 | 169.05 | 169.05 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094277 | 0.094277 | 0.094277 | 0.0 | 0.06 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.00 Modify | 0.36057 | 0.36057 | 0.36057 | 0.0 | 0.21 Other | | 0.05932 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134902 ave 134902 max 134902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134902 Ave neighs/atom = 67.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.687984143001, Press = -0.152579973974211 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -10444.521 -10444.521 -10519.072 -10519.072 288.52108 288.52108 28062.275 28062.275 -1031.7219 -1031.7219 90000 -10443.997 -10443.997 -10521.193 -10521.193 298.75774 298.75774 28034.773 28034.773 305.27399 305.27399 Loop time of 169.352 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.042 hours/ns, 5.905 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 | 168.84 | 168.84 | 168.84 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09445 | 0.09445 | 0.09445 | 0.0 | 0.06 Output | 0.00021116 | 0.00021116 | 0.00021116 | 0.0 | 0.00 Modify | 0.36017 | 0.36017 | 0.36017 | 0.0 | 0.21 Other | | 0.05961 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134592 ave 134592 max 134592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134592 Ave neighs/atom = 67.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.695713246444, Press = -0.477637564507222 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -10443.997 -10443.997 -10521.193 -10521.193 298.75774 298.75774 28034.773 28034.773 305.27399 305.27399 91000 -10446.953 -10446.953 -10520.186 -10520.186 283.417 283.417 28015.797 28015.797 1289.3265 1289.3265 Loop time of 169.316 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.032 hours/ns, 5.906 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.8 | 168.8 | 168.8 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094089 | 0.094089 | 0.094089 | 0.0 | 0.06 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.36002 | 0.36002 | 0.36002 | 0.0 | 0.21 Other | | 0.05965 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134788 ave 134788 max 134788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134788 Ave neighs/atom = 67.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.722113961682, Press = 0.154579119339676 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -10446.953 -10446.953 -10520.186 -10520.186 283.417 283.417 28015.797 28015.797 1289.3265 1289.3265 92000 -10447.541 -10447.541 -10521.618 -10521.618 286.68519 286.68519 28085.615 28085.615 -2515.8978 -2515.8978 Loop time of 169.282 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.023 hours/ns, 5.907 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 | 168.77 | 168.77 | 168.77 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095015 | 0.095015 | 0.095015 | 0.0 | 0.06 Output | 0.00021218 | 0.00021218 | 0.00021218 | 0.0 | 0.00 Modify | 0.3599 | 0.3599 | 0.3599 | 0.0 | 0.21 Other | | 0.05974 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134922 ave 134922 max 134922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134922 Ave neighs/atom = 67.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.721793455313, Press = 0.337340643151531 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -10447.541 -10447.541 -10521.618 -10521.618 286.68519 286.68519 28085.615 28085.615 -2515.8978 -2515.8978 93000 -10443.02 -10443.02 -10520.211 -10520.211 298.73852 298.73852 28056.58 28056.58 -729.81772 -729.81772 Loop time of 169.114 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 46.976 hours/ns, 5.913 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 | 168.6 | 168.6 | 168.6 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09457 | 0.09457 | 0.09457 | 0.0 | 0.06 Output | 0.00016827 | 0.00016827 | 0.00016827 | 0.0 | 0.00 Modify | 0.359 | 0.359 | 0.359 | 0.0 | 0.21 Other | | 0.06001 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134374 ave 134374 max 134374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134374 Ave neighs/atom = 67.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.710036900193, Press = -0.981183981893984 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -10443.02 -10443.02 -10520.211 -10520.211 298.73852 298.73852 28056.58 28056.58 -729.81772 -729.81772 94000 -10447.603 -10447.603 -10522.409 -10522.409 289.50554 289.50554 28005.725 28005.725 1689.7506 1689.7506 Loop time of 169.193 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 46.998 hours/ns, 5.910 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.68 | 168.68 | 168.68 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094344 | 0.094344 | 0.094344 | 0.0 | 0.06 Output | 0.00016848 | 0.00016848 | 0.00016848 | 0.0 | 0.00 Modify | 0.35809 | 0.35809 | 0.35809 | 0.0 | 0.21 Other | | 0.0598 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134760 ave 134760 max 134760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134760 Ave neighs/atom = 67.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.704775534955, Press = 0.0114404480294158 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -10447.603 -10447.603 -10522.409 -10522.409 289.50554 289.50554 28005.725 28005.725 1689.7506 1689.7506 95000 -10442.791 -10442.791 -10517.436 -10517.436 288.88333 288.88333 28061.468 28061.468 -870.60694 -870.60694 Loop time of 169.429 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.064 hours/ns, 5.902 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.92 | 168.92 | 168.92 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093993 | 0.093993 | 0.093993 | 0.0 | 0.06 Output | 0.00021884 | 0.00021884 | 0.00021884 | 0.0 | 0.00 Modify | 0.35822 | 0.35822 | 0.35822 | 0.0 | 0.21 Other | | 0.05951 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134736 ave 134736 max 134736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134736 Ave neighs/atom = 67.368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.684837193402, Press = 0.110181467620866 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -10442.791 -10442.791 -10517.436 -10517.436 288.88333 288.88333 28061.468 28061.468 -870.60694 -870.60694 96000 -10445.173 -10445.173 -10519.988 -10519.988 289.54043 289.54043 28046.358 28046.358 -264.55968 -264.55968 Loop time of 169.766 on 1 procs for 1000 steps with 2000 atoms Performance: 0.509 ns/day, 47.157 hours/ns, 5.890 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.25 | 169.25 | 169.25 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093799 | 0.093799 | 0.093799 | 0.0 | 0.06 Output | 0.00016772 | 0.00016772 | 0.00016772 | 0.0 | 0.00 Modify | 0.35887 | 0.35887 | 0.35887 | 0.0 | 0.21 Other | | 0.05983 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134950 ave 134950 max 134950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134950 Ave neighs/atom = 67.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.686816024657, Press = -0.371552418436462 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -10445.173 -10445.173 -10519.988 -10519.988 289.54043 289.54043 28046.358 28046.358 -264.55968 -264.55968 97000 -10441.732 -10441.732 -10517.941 -10517.941 294.93966 294.93966 28024.134 28024.134 1289.0323 1289.0323 Loop time of 169.297 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.027 hours/ns, 5.907 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.79 | 168.79 | 168.79 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093812 | 0.093812 | 0.093812 | 0.0 | 0.06 Output | 0.00016735 | 0.00016735 | 0.00016735 | 0.0 | 0.00 Modify | 0.35744 | 0.35744 | 0.35744 | 0.0 | 0.21 Other | | 0.06014 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134710 ave 134710 max 134710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134710 Ave neighs/atom = 67.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.704707717234, Press = 0.00881856666834861 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -10441.732 -10441.732 -10517.941 -10517.941 294.93966 294.93966 28024.134 28024.134 1289.0323 1289.0323 98000 -10445.511 -10445.511 -10520.597 -10520.597 290.59294 290.59294 28053.758 28053.758 -721.26651 -721.26651 Loop time of 169.582 on 1 procs for 1000 steps with 2000 atoms Performance: 0.509 ns/day, 47.106 hours/ns, 5.897 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.07 | 169.07 | 169.07 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093626 | 0.093626 | 0.093626 | 0.0 | 0.06 Output | 0.00016828 | 0.00016828 | 0.00016828 | 0.0 | 0.00 Modify | 0.35776 | 0.35776 | 0.35776 | 0.0 | 0.21 Other | | 0.05957 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135130 ave 135130 max 135130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135130 Ave neighs/atom = 67.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.708040931228, Press = 0.220340479179909 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -10445.511 -10445.511 -10520.597 -10520.597 290.59294 290.59294 28053.758 28053.758 -721.26651 -721.26651 99000 -10447.178 -10447.178 -10521.762 -10521.762 288.64862 288.64862 28062.868 28062.868 -1467.6485 -1467.6485 Loop time of 169.482 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.078 hours/ns, 5.900 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.97 | 168.97 | 168.97 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093806 | 0.093806 | 0.093806 | 0.0 | 0.06 Output | 0.00021561 | 0.00021561 | 0.00021561 | 0.0 | 0.00 Modify | 0.35914 | 0.35914 | 0.35914 | 0.0 | 0.21 Other | | 0.05974 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134722 ave 134722 max 134722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134722 Ave neighs/atom = 67.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.708846202572, Press = -0.76258235612139 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -10447.178 -10447.178 -10521.762 -10521.762 288.64862 288.64862 28062.868 28062.868 -1467.6485 -1467.6485 100000 -10445.534 -10445.534 -10520.709 -10520.709 290.93331 290.93331 27996.645 27996.645 2297.7205 2297.7205 Loop time of 169.459 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.072 hours/ns, 5.901 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.95 | 168.95 | 168.95 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093673 | 0.093673 | 0.093673 | 0.0 | 0.06 Output | 0.00047345 | 0.00047345 | 0.00047345 | 0.0 | 0.00 Modify | 0.35886 | 0.35886 | 0.35886 | 0.0 | 0.21 Other | | 0.0597 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134628 ave 134628 max 134628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134628 Ave neighs/atom = 67.314 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.677963811934, Press = -0.0907513027930122 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -10445.534 -10445.534 -10520.709 -10520.709 290.93331 290.93331 27996.645 27996.645 2297.7205 2297.7205 101000 -10443.024 -10443.024 -10518.737 -10518.737 293.01761 293.01761 28053.473 28053.473 -546.90269 -546.90269 Loop time of 169.833 on 1 procs for 1000 steps with 2000 atoms Performance: 0.509 ns/day, 47.176 hours/ns, 5.888 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.32 | 169.32 | 169.32 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094035 | 0.094035 | 0.094035 | 0.0 | 0.06 Output | 0.00017062 | 0.00017062 | 0.00017062 | 0.0 | 0.00 Modify | 0.35798 | 0.35798 | 0.35798 | 0.0 | 0.21 Other | | 0.05963 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135188 ave 135188 max 135188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135188 Ave neighs/atom = 67.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.684000780181, Press = 0.367189253303821 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -10443.024 -10443.024 -10518.737 -10518.737 293.01761 293.01761 28053.473 28053.473 -546.90269 -546.90269 102000 -10443.5 -10443.5 -10518.606 -10518.606 290.66822 290.66822 28061.65 28061.65 -927.65689 -927.65689 Loop time of 169.655 on 1 procs for 1000 steps with 2000 atoms Performance: 0.509 ns/day, 47.126 hours/ns, 5.894 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.14 | 169.14 | 169.14 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094334 | 0.094334 | 0.094334 | 0.0 | 0.06 Output | 0.00016988 | 0.00016988 | 0.00016988 | 0.0 | 0.00 Modify | 0.35808 | 0.35808 | 0.35808 | 0.0 | 0.21 Other | | 0.05937 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134962 ave 134962 max 134962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134962 Ave neighs/atom = 67.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.674119834503, Press = -0.514909091722364 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -10443.5 -10443.5 -10518.606 -10518.606 290.66822 290.66822 28061.65 28061.65 -927.65689 -927.65689 103000 -10441.912 -10441.912 -10519.849 -10519.849 301.62512 301.62512 28005.807 28005.807 2050.7446 2050.7446 Loop time of 169.077 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 46.966 hours/ns, 5.914 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.57 | 168.57 | 168.57 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093722 | 0.093722 | 0.093722 | 0.0 | 0.06 Output | 0.00016781 | 0.00016781 | 0.00016781 | 0.0 | 0.00 Modify | 0.35716 | 0.35716 | 0.35716 | 0.0 | 0.21 Other | | 0.06009 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134730 ave 134730 max 134730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134730 Ave neighs/atom = 67.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.687022340565, Press = -0.123486463382346 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -10441.912 -10441.912 -10519.849 -10519.849 301.62512 301.62512 28005.807 28005.807 2050.7446 2050.7446 104000 -10448.23 -10448.23 -10521.473 -10521.473 283.4609 283.4609 28056.086 28056.086 -1008.6893 -1008.6893 Loop time of 169.292 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.025 hours/ns, 5.907 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.78 | 168.78 | 168.78 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093754 | 0.093754 | 0.093754 | 0.0 | 0.06 Output | 0.0001662 | 0.0001662 | 0.0001662 | 0.0 | 0.00 Modify | 0.35718 | 0.35718 | 0.35718 | 0.0 | 0.21 Other | | 0.06014 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135156 ave 135156 max 135156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135156 Ave neighs/atom = 67.578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.680664835151, Press = 0.608210647436393 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -10448.23 -10448.23 -10521.473 -10521.473 283.4609 283.4609 28056.086 28056.086 -1008.6893 -1008.6893 105000 -10442.613 -10442.613 -10520.135 -10520.135 300.01832 300.01832 28097.856 28097.856 -2924.5724 -2924.5724 Loop time of 169.574 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.104 hours/ns, 5.897 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.06 | 169.06 | 169.06 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094745 | 0.094745 | 0.094745 | 0.0 | 0.06 Output | 0.00020737 | 0.00020737 | 0.00020737 | 0.0 | 0.00 Modify | 0.35855 | 0.35855 | 0.35855 | 0.0 | 0.21 Other | | 0.06019 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134554 ave 134554 max 134554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134554 Ave neighs/atom = 67.277 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.665198979815, Press = -0.808450913201651 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -10442.613 -10442.613 -10520.135 -10520.135 300.01832 300.01832 28097.856 28097.856 -2924.5724 -2924.5724 106000 -10444.933 -10444.933 -10520.525 -10520.525 292.55033 292.55033 28011.49 28011.49 1678.7424 1678.7424 Loop time of 169.251 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.014 hours/ns, 5.908 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.74 | 168.74 | 168.74 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094816 | 0.094816 | 0.094816 | 0.0 | 0.06 Output | 0.0001674 | 0.0001674 | 0.0001674 | 0.0 | 0.00 Modify | 0.35977 | 0.35977 | 0.35977 | 0.0 | 0.21 Other | | 0.05994 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134542 ave 134542 max 134542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134542 Ave neighs/atom = 67.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.675079904467, Press = -0.176813932285255 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -10444.933 -10444.933 -10520.525 -10520.525 292.55033 292.55033 28011.49 28011.49 1678.7424 1678.7424 107000 -10441.406 -10441.406 -10518.754 -10518.754 299.34582 299.34582 28049.429 28049.429 -205.95433 -205.95433 Loop time of 169.267 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.018 hours/ns, 5.908 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.76 | 168.76 | 168.76 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093679 | 0.093679 | 0.093679 | 0.0 | 0.06 Output | 0.00016831 | 0.00016831 | 0.00016831 | 0.0 | 0.00 Modify | 0.35696 | 0.35696 | 0.35696 | 0.0 | 0.21 Other | | 0.05953 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135098 ave 135098 max 135098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135098 Ave neighs/atom = 67.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.701629298139, Press = 0.136649351034383 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -10441.406 -10441.406 -10518.754 -10518.754 299.34582 299.34582 28049.429 28049.429 -205.95433 -205.95433 108000 -10446.279 -10446.279 -10521.093 -10521.093 289.53445 289.53445 28046.945 28046.945 -535.05083 -535.05083 Loop time of 169.286 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.024 hours/ns, 5.907 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.77 | 168.77 | 168.77 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093647 | 0.093647 | 0.093647 | 0.0 | 0.06 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.35851 | 0.35851 | 0.35851 | 0.0 | 0.21 Other | | 0.05956 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134880 ave 134880 max 134880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134880 Ave neighs/atom = 67.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.716342292575, Press = -0.341684461962542 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -10446.279 -10446.279 -10521.093 -10521.093 289.53445 289.53445 28046.945 28046.945 -535.05083 -535.05083 109000 -10446.941 -10446.941 -10520.934 -10520.934 286.36141 286.36141 28003.379 28003.379 1891.8983 1891.8983 Loop time of 169.218 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 47.005 hours/ns, 5.910 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.71 | 168.71 | 168.71 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093587 | 0.093587 | 0.093587 | 0.0 | 0.06 Output | 0.00016926 | 0.00016926 | 0.00016926 | 0.0 | 0.00 Modify | 0.35874 | 0.35874 | 0.35874 | 0.0 | 0.21 Other | | 0.06021 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 67.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.726354353207, Press = 0.0369678586337528 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -10446.941 -10446.941 -10520.934 -10520.934 286.36141 286.36141 28003.379 28003.379 1891.8983 1891.8983 110000 -10445.487 -10445.487 -10521.633 -10521.633 294.69053 294.69053 28075.071 28075.071 -1891.5168 -1891.5168 Loop time of 169.56 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.100 hours/ns, 5.898 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.05 | 169.05 | 169.05 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094031 | 0.094031 | 0.094031 | 0.0 | 0.06 Output | 0.00016956 | 0.00016956 | 0.00016956 | 0.0 | 0.00 Modify | 0.35862 | 0.35862 | 0.35862 | 0.0 | 0.21 Other | | 0.05932 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135146 ave 135146 max 135146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135146 Ave neighs/atom = 67.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.704735801906, Press = 0.433956399423236 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -10445.487 -10445.487 -10521.633 -10521.633 294.69053 294.69053 28075.071 28075.071 -1891.5168 -1891.5168 111000 -10443.976 -10443.976 -10520.574 -10520.574 296.4433 296.4433 28056.775 28056.775 -1009.2676 -1009.2676 Loop time of 169.017 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 46.949 hours/ns, 5.917 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.51 | 168.51 | 168.51 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093817 | 0.093817 | 0.093817 | 0.0 | 0.06 Output | 0.00016835 | 0.00016835 | 0.00016835 | 0.0 | 0.00 Modify | 0.3579 | 0.3579 | 0.3579 | 0.0 | 0.21 Other | | 0.05951 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134532 ave 134532 max 134532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134532 Ave neighs/atom = 67.266 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.703396166549, Press = -0.631322409580152 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -10443.976 -10443.976 -10520.574 -10520.574 296.4433 296.4433 28056.775 28056.775 -1009.2676 -1009.2676 112000 -10444.794 -10444.794 -10520.839 -10520.839 294.30236 294.30236 28012.292 28012.292 1472.1793 1472.1793 Loop time of 169.44 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.067 hours/ns, 5.902 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.93 | 168.93 | 168.93 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093857 | 0.093857 | 0.093857 | 0.0 | 0.06 Output | 0.00016747 | 0.00016747 | 0.00016747 | 0.0 | 0.00 Modify | 0.35923 | 0.35923 | 0.35923 | 0.0 | 0.21 Other | | 0.05969 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134734 ave 134734 max 134734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134734 Ave neighs/atom = 67.367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.705070207502, Press = -0.013284467711726 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -10444.794 -10444.794 -10520.839 -10520.839 294.30236 294.30236 28012.292 28012.292 1472.1793 1472.1793 113000 -10440.981 -10440.981 -10518.814 -10518.814 301.22524 301.22524 28058.808 28058.808 -896.6849 -896.6849 Loop time of 174.326 on 1 procs for 1000 steps with 2000 atoms Performance: 0.496 ns/day, 48.424 hours/ns, 5.736 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.79 | 173.79 | 173.79 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097098 | 0.097098 | 0.097098 | 0.0 | 0.06 Output | 0.00024587 | 0.00024587 | 0.00024587 | 0.0 | 0.00 Modify | 0.37519 | 0.37519 | 0.37519 | 0.0 | 0.22 Other | | 0.06146 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135046 ave 135046 max 135046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135046 Ave neighs/atom = 67.523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.730246564198, Press = 0.0566791496516128 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -10440.981 -10440.981 -10518.814 -10518.814 301.22524 301.22524 28058.808 28058.808 -896.6849 -896.6849 114000 -10444.891 -10444.891 -10519.232 -10519.232 287.70497 287.70497 28044.271 28044.271 -268.99315 -268.99315 Loop time of 185.006 on 1 procs for 1000 steps with 2000 atoms Performance: 0.467 ns/day, 51.391 hours/ns, 5.405 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 | 184.44 | 184.44 | 184.44 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10175 | 0.10175 | 0.10175 | 0.0 | 0.06 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.40266 | 0.40266 | 0.40266 | 0.0 | 0.22 Other | | 0.06355 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134968 ave 134968 max 134968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134968 Ave neighs/atom = 67.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.732760264049, Press = -0.243064265979502 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -10444.891 -10444.891 -10519.232 -10519.232 287.70497 287.70497 28044.271 28044.271 -268.99315 -268.99315 115000 -10444.784 -10444.784 -10520.135 -10520.135 291.6148 291.6148 28026.914 28026.914 815.44894 815.44894 Loop time of 169.144 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 46.985 hours/ns, 5.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.63 | 168.63 | 168.63 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093673 | 0.093673 | 0.093673 | 0.0 | 0.06 Output | 0.00016822 | 0.00016822 | 0.00016822 | 0.0 | 0.00 Modify | 0.35853 | 0.35853 | 0.35853 | 0.0 | 0.21 Other | | 0.06007 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135118 ave 135118 max 135118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135118 Ave neighs/atom = 67.559 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.752561005025, Press = -0.107701739829409 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -10444.784 -10444.784 -10520.135 -10520.135 291.6148 291.6148 28026.914 28026.914 815.44894 815.44894 116000 -10446.07 -10446.07 -10521.093 -10521.093 290.34779 290.34779 28049.299 28049.299 -511.3897 -511.3897 Loop time of 169.391 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.053 hours/ns, 5.904 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.88 | 168.88 | 168.88 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093512 | 0.093512 | 0.093512 | 0.0 | 0.06 Output | 0.00016905 | 0.00016905 | 0.00016905 | 0.0 | 0.00 Modify | 0.35786 | 0.35786 | 0.35786 | 0.0 | 0.21 Other | | 0.05957 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134816 ave 134816 max 134816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134816 Ave neighs/atom = 67.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.750370203534, Press = -0.0136926317295519 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -10446.07 -10446.07 -10521.093 -10521.093 290.34779 290.34779 28049.299 28049.299 -511.3897 -511.3897 117000 -10443.459 -10443.459 -10519.19 -10519.19 293.08746 293.08746 28040.494 28040.494 23.079066 23.079066 Loop time of 169.565 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.101 hours/ns, 5.897 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.06 | 169.06 | 169.06 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093384 | 0.093384 | 0.093384 | 0.0 | 0.06 Output | 0.00016743 | 0.00016743 | 0.00016743 | 0.0 | 0.00 Modify | 0.3562 | 0.3562 | 0.3562 | 0.0 | 0.21 Other | | 0.05954 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134724 ave 134724 max 134724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134724 Ave neighs/atom = 67.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.754555665614, Press = -0.609785976682305 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -10443.459 -10443.459 -10519.19 -10519.19 293.08746 293.08746 28040.494 28040.494 23.079066 23.079066 118000 -10443.494 -10443.494 -10519.723 -10519.723 295.01494 295.01494 28003.294 28003.294 2149.8242 2149.8242 Loop time of 169.554 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.098 hours/ns, 5.898 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.04 | 169.04 | 169.04 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093795 | 0.093795 | 0.093795 | 0.0 | 0.06 Output | 0.00016834 | 0.00016834 | 0.00016834 | 0.0 | 0.00 Modify | 0.35725 | 0.35725 | 0.35725 | 0.0 | 0.21 Other | | 0.05967 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134954 ave 134954 max 134954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134954 Ave neighs/atom = 67.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.740219914508, Press = 0.273681471322072 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -10443.494 -10443.494 -10519.723 -10519.723 295.01494 295.01494 28003.294 28003.294 2149.8242 2149.8242 119000 -10447.35 -10447.35 -10522.59 -10522.59 291.18534 291.18534 28078.419 28078.419 -2255.5214 -2255.5214 Loop time of 169.725 on 1 procs for 1000 steps with 2000 atoms Performance: 0.509 ns/day, 47.146 hours/ns, 5.892 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 | 169.21 | 169.21 | 169.21 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094532 | 0.094532 | 0.094532 | 0.0 | 0.06 Output | 0.00015944 | 0.00015944 | 0.00015944 | 0.0 | 0.00 Modify | 0.35778 | 0.35778 | 0.35778 | 0.0 | 0.21 Other | | 0.05985 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135068 ave 135068 max 135068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135068 Ave neighs/atom = 67.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.738877231422, Press = 0.0322856742989006 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -10447.35 -10447.35 -10522.59 -10522.59 291.18534 291.18534 28078.419 28078.419 -2255.5214 -2255.5214 120000 -10443.683 -10443.683 -10519.323 -10519.323 292.73794 292.73794 28036.519 28036.519 389.56349 389.56349 Loop time of 171.799 on 1 procs for 1000 steps with 2000 atoms Performance: 0.503 ns/day, 47.722 hours/ns, 5.821 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.28 | 171.28 | 171.28 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095106 | 0.095106 | 0.095106 | 0.0 | 0.06 Output | 0.00016848 | 0.00016848 | 0.00016848 | 0.0 | 0.00 Modify | 0.36284 | 0.36284 | 0.36284 | 0.0 | 0.21 Other | | 0.06028 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134446 ave 134446 max 134446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134446 Ave neighs/atom = 67.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.743098043083, Press = -0.434163772824773 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -10443.683 -10443.683 -10519.323 -10519.323 292.73794 292.73794 28036.519 28036.519 389.56349 389.56349 121000 -10444.31 -10444.31 -10520.008 -10520.008 292.96002 292.96002 28029.129 28029.129 763.19665 763.19665 Loop time of 169.455 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.071 hours/ns, 5.901 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.94 | 168.94 | 168.94 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093762 | 0.093762 | 0.093762 | 0.0 | 0.06 Output | 0.00016895 | 0.00016895 | 0.00016895 | 0.0 | 0.00 Modify | 0.35782 | 0.35782 | 0.35782 | 0.0 | 0.21 Other | | 0.0599 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134926 ave 134926 max 134926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134926 Ave neighs/atom = 67.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.757010815777, Press = 0.00152448994971248 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -10444.31 -10444.31 -10520.008 -10520.008 292.96002 292.96002 28029.129 28029.129 763.19665 763.19665 122000 -10445.874 -10445.874 -10521.541 -10521.541 292.83671 292.83671 28040.41 28040.41 -194.98315 -194.98315 Loop time of 169.411 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.059 hours/ns, 5.903 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.9 | 168.9 | 168.9 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093096 | 0.093096 | 0.093096 | 0.0 | 0.05 Output | 0.00016947 | 0.00016947 | 0.00016947 | 0.0 | 0.00 Modify | 0.35819 | 0.35819 | 0.35819 | 0.0 | 0.21 Other | | 0.06082 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134832 ave 134832 max 134832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134832 Ave neighs/atom = 67.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.780383725868, Press = -0.112387566017671 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -10445.874 -10445.874 -10521.541 -10521.541 292.83671 292.83671 28040.41 28040.41 -194.98315 -194.98315 123000 -10440.293 -10440.293 -10517.026 -10517.026 296.96269 296.96269 28046.225 28046.225 -4.6327994 -4.6327994 Loop time of 169.359 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.044 hours/ns, 5.905 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.85 | 168.85 | 168.85 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092956 | 0.092956 | 0.092956 | 0.0 | 0.05 Output | 0.00016493 | 0.00016493 | 0.00016493 | 0.0 | 0.00 Modify | 0.35767 | 0.35767 | 0.35767 | 0.0 | 0.21 Other | | 0.06075 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134802 ave 134802 max 134802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134802 Ave neighs/atom = 67.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.791620437978, Press = -0.236454966275399 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -10440.293 -10440.293 -10517.026 -10517.026 296.96269 296.96269 28046.225 28046.225 -4.6327994 -4.6327994 124000 -10445.132 -10445.132 -10520.716 -10520.716 292.51761 292.51761 28008.316 28008.316 1565.255 1565.255 Loop time of 168.791 on 1 procs for 1000 steps with 2000 atoms Performance: 0.512 ns/day, 46.886 hours/ns, 5.924 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.28 | 168.28 | 168.28 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093966 | 0.093966 | 0.093966 | 0.0 | 0.06 Output | 0.00016977 | 0.00016977 | 0.00016977 | 0.0 | 0.00 Modify | 0.35789 | 0.35789 | 0.35789 | 0.0 | 0.21 Other | | 0.06042 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135054 ave 135054 max 135054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135054 Ave neighs/atom = 67.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810929188315, Press = 0.0433188387642817 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -10445.132 -10445.132 -10520.716 -10520.716 292.51761 292.51761 28008.316 28008.316 1565.255 1565.255 125000 -10438.379 -10438.379 -10517.052 -10517.052 304.47519 304.47519 28082.173 28082.173 -1927.8561 -1927.8561 Loop time of 169.248 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.013 hours/ns, 5.908 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.74 | 168.74 | 168.74 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093933 | 0.093933 | 0.093933 | 0.0 | 0.06 Output | 0.0001691 | 0.0001691 | 0.0001691 | 0.0 | 0.00 Modify | 0.35752 | 0.35752 | 0.35752 | 0.0 | 0.21 Other | | 0.05967 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135198 ave 135198 max 135198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135198 Ave neighs/atom = 67.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.828295280445, Press = 0.11274616695935 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -10438.379 -10438.379 -10517.052 -10517.052 304.47519 304.47519 28082.173 28082.173 -1927.8561 -1927.8561 126000 -10446.116 -10446.116 -10520.988 -10520.988 289.76404 289.76404 28041.775 28041.775 -215.47133 -215.47133 Loop time of 168.881 on 1 procs for 1000 steps with 2000 atoms Performance: 0.512 ns/day, 46.912 hours/ns, 5.921 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.37 | 168.37 | 168.37 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093456 | 0.093456 | 0.093456 | 0.0 | 0.06 Output | 0.00016789 | 0.00016789 | 0.00016789 | 0.0 | 0.00 Modify | 0.3559 | 0.3559 | 0.3559 | 0.0 | 0.21 Other | | 0.06 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134896 ave 134896 max 134896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134896 Ave neighs/atom = 67.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.838337154152, Press = -0.687788904691075 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -10446.116 -10446.116 -10520.988 -10520.988 289.76404 289.76404 28041.775 28041.775 -215.47133 -215.47133 127000 -10443.988 -10443.988 -10521.044 -10521.044 298.21736 298.21736 28003.42 28003.42 1976.2877 1976.2877 Loop time of 168.956 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 46.932 hours/ns, 5.919 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.44 | 168.44 | 168.44 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093391 | 0.093391 | 0.093391 | 0.0 | 0.06 Output | 0.00016869 | 0.00016869 | 0.00016869 | 0.0 | 0.00 Modify | 0.35783 | 0.35783 | 0.35783 | 0.0 | 0.21 Other | | 0.06012 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134792 ave 134792 max 134792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134792 Ave neighs/atom = 67.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.844104714898, Press = 0.108439849347349 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -10443.988 -10443.988 -10521.044 -10521.044 298.21736 298.21736 28003.42 28003.42 1976.2877 1976.2877 128000 -10440.193 -10440.193 -10516.472 -10516.472 295.20837 295.20837 28070.268 28070.268 -1190.6352 -1190.6352 Loop time of 169.17 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 46.992 hours/ns, 5.911 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.66 | 168.66 | 168.66 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093389 | 0.093389 | 0.093389 | 0.0 | 0.06 Output | 0.0001676 | 0.0001676 | 0.0001676 | 0.0 | 0.00 Modify | 0.35657 | 0.35657 | 0.35657 | 0.0 | 0.21 Other | | 0.06067 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135076 ave 135076 max 135076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135076 Ave neighs/atom = 67.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.859885598848, Press = 0.0308154060551764 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -10440.193 -10440.193 -10516.472 -10516.472 295.20837 295.20837 28070.268 28070.268 -1190.6352 -1190.6352 129000 -10446.656 -10446.656 -10521.683 -10521.683 290.35884 290.35884 28033.308 28033.308 349.90471 349.90471 Loop time of 169.33 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.036 hours/ns, 5.906 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.82 | 168.82 | 168.82 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09423 | 0.09423 | 0.09423 | 0.0 | 0.06 Output | 0.00016919 | 0.00016919 | 0.00016919 | 0.0 | 0.00 Modify | 0.35784 | 0.35784 | 0.35784 | 0.0 | 0.21 Other | | 0.0602 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134934 ave 134934 max 134934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134934 Ave neighs/atom = 67.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.878955652126, Press = -0.327628640863794 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -10446.656 -10446.656 -10521.683 -10521.683 290.35884 290.35884 28033.308 28033.308 349.90471 349.90471 130000 -10447.413 -10447.413 -10520.988 -10520.988 284.73972 284.73972 28021.754 28021.754 852.60255 852.60255 Loop time of 169.306 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.029 hours/ns, 5.906 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.79 | 168.79 | 168.79 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094837 | 0.094837 | 0.094837 | 0.0 | 0.06 Output | 0.00017172 | 0.00017172 | 0.00017172 | 0.0 | 0.00 Modify | 0.35671 | 0.35671 | 0.35671 | 0.0 | 0.21 Other | | 0.05992 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134706 ave 134706 max 134706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134706 Ave neighs/atom = 67.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.870164260175, Press = -0.0120304728634973 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -10447.413 -10447.413 -10520.988 -10520.988 284.73972 284.73972 28021.754 28021.754 852.60255 852.60255 131000 -10445.933 -10445.933 -10522.069 -10522.069 294.65531 294.65531 28056.918 28056.918 -1112.8258 -1112.8258 Loop time of 169.217 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 47.005 hours/ns, 5.910 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.7 | 168.7 | 168.7 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09442 | 0.09442 | 0.09442 | 0.0 | 0.06 Output | 0.00016844 | 0.00016844 | 0.00016844 | 0.0 | 0.00 Modify | 0.35695 | 0.35695 | 0.35695 | 0.0 | 0.21 Other | | 0.06039 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134962 ave 134962 max 134962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134962 Ave neighs/atom = 67.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.874737862073, Press = -0.124032074723317 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -10445.933 -10445.933 -10522.069 -10522.069 294.65531 294.65531 28056.918 28056.918 -1112.8258 -1112.8258 132000 -10440.749 -10440.749 -10520.704 -10520.704 309.43576 309.43576 28026.268 28026.268 981.2224 981.2224 Loop time of 169.095 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 46.971 hours/ns, 5.914 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.58 | 168.58 | 168.58 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093435 | 0.093435 | 0.093435 | 0.0 | 0.06 Output | 0.00016721 | 0.00016721 | 0.00016721 | 0.0 | 0.00 Modify | 0.35801 | 0.35801 | 0.35801 | 0.0 | 0.21 Other | | 0.06026 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134666 ave 134666 max 134666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134666 Ave neighs/atom = 67.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893916322414, Press = -0.649916882444264 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -10440.749 -10440.749 -10520.704 -10520.704 309.43576 309.43576 28026.268 28026.268 981.2224 981.2224 133000 -10444.635 -10444.635 -10521.001 -10521.001 295.54542 295.54542 28011.527 28011.527 1550.8108 1550.8108 Loop time of 169.393 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.054 hours/ns, 5.903 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.88 | 168.88 | 168.88 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093327 | 0.093327 | 0.093327 | 0.0 | 0.06 Output | 0.00016945 | 0.00016945 | 0.00016945 | 0.0 | 0.00 Modify | 0.35821 | 0.35821 | 0.35821 | 0.0 | 0.21 Other | | 0.06006 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134862 ave 134862 max 134862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134862 Ave neighs/atom = 67.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900361630881, Press = 0.587807957406047 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -10444.635 -10444.635 -10521.001 -10521.001 295.54542 295.54542 28011.527 28011.527 1550.8108 1550.8108 134000 -10443.927 -10443.927 -10520.894 -10520.894 297.87163 297.87163 28083.944 28083.944 -2311.8265 -2311.8265 Loop time of 169.402 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.056 hours/ns, 5.903 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.89 | 168.89 | 168.89 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093295 | 0.093295 | 0.093295 | 0.0 | 0.06 Output | 0.00016814 | 0.00016814 | 0.00016814 | 0.0 | 0.00 Modify | 0.35806 | 0.35806 | 0.35806 | 0.0 | 0.21 Other | | 0.05998 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134916 ave 134916 max 134916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134916 Ave neighs/atom = 67.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91519667379, Press = -0.209793161731948 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -10443.927 -10443.927 -10520.894 -10520.894 297.87163 297.87163 28083.944 28083.944 -2311.8265 -2311.8265 135000 -10440.508 -10440.508 -10517.387 -10517.387 297.52966 297.52966 28027.985 28027.985 1183.7863 1183.7863 Loop time of 168.801 on 1 procs for 1000 steps with 2000 atoms Performance: 0.512 ns/day, 46.889 hours/ns, 5.924 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.29 | 168.29 | 168.29 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093849 | 0.093849 | 0.093849 | 0.0 | 0.06 Output | 0.00016858 | 0.00016858 | 0.00016858 | 0.0 | 0.00 Modify | 0.35655 | 0.35655 | 0.35655 | 0.0 | 0.21 Other | | 0.06064 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134418 ave 134418 max 134418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134418 Ave neighs/atom = 67.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918379209825, Press = -0.33321107901521 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -10440.508 -10440.508 -10517.387 -10517.387 297.52966 297.52966 28027.985 28027.985 1183.7863 1183.7863 136000 -10445.39 -10445.39 -10520.649 -10520.649 291.26048 291.26048 28029.135 28029.135 692.81357 692.81357 Loop time of 169.359 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.044 hours/ns, 5.905 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.85 | 168.85 | 168.85 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093491 | 0.093491 | 0.093491 | 0.0 | 0.06 Output | 0.00017008 | 0.00017008 | 0.00017008 | 0.0 | 0.00 Modify | 0.35792 | 0.35792 | 0.35792 | 0.0 | 0.21 Other | | 0.06084 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135150 ave 135150 max 135150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135150 Ave neighs/atom = 67.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.935611636495, Press = 0.160014907528645 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -10445.39 -10445.39 -10520.649 -10520.649 291.26048 291.26048 28029.135 28029.135 692.81357 692.81357 137000 -10444.834 -10444.834 -10520.532 -10520.532 292.95713 292.95713 28080.843 28080.843 -2259.8121 -2259.8121 Loop time of 169.605 on 1 procs for 1000 steps with 2000 atoms Performance: 0.509 ns/day, 47.113 hours/ns, 5.896 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.09 | 169.09 | 169.09 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093764 | 0.093764 | 0.093764 | 0.0 | 0.06 Output | 0.00016855 | 0.00016855 | 0.00016855 | 0.0 | 0.00 Modify | 0.35703 | 0.35703 | 0.35703 | 0.0 | 0.21 Other | | 0.06047 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135018 ave 135018 max 135018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135018 Ave neighs/atom = 67.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.949763679278, Press = -0.2005894841077 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -10444.834 -10444.834 -10520.532 -10520.532 292.95713 292.95713 28080.843 28080.843 -2259.8121 -2259.8121 138000 -10444.869 -10444.869 -10521.819 -10521.819 297.80324 297.80324 28001.547 28001.547 2010.0235 2010.0235 Loop time of 169.404 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.057 hours/ns, 5.903 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.89 | 168.89 | 168.89 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093244 | 0.093244 | 0.093244 | 0.0 | 0.06 Output | 0.0001682 | 0.0001682 | 0.0001682 | 0.0 | 0.00 Modify | 0.35816 | 0.35816 | 0.35816 | 0.0 | 0.21 Other | | 0.06057 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134456 ave 134456 max 134456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134456 Ave neighs/atom = 67.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.940470022937, Press = -0.886328729803692 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -10444.869 -10444.869 -10521.819 -10521.819 297.80324 297.80324 28001.547 28001.547 2010.0235 2010.0235 139000 -10445.23 -10445.23 -10521.581 -10521.581 295.48746 295.48746 28007.703 28007.703 1706.6901 1706.6901 Loop time of 169.561 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.100 hours/ns, 5.898 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.05 | 169.05 | 169.05 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093348 | 0.093348 | 0.093348 | 0.0 | 0.06 Output | 0.00016877 | 0.00016877 | 0.00016877 | 0.0 | 0.00 Modify | 0.35741 | 0.35741 | 0.35741 | 0.0 | 0.21 Other | | 0.06012 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135060 ave 135060 max 135060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135060 Ave neighs/atom = 67.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941723772379, Press = 0.341506701786356 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -10445.23 -10445.23 -10521.581 -10521.581 295.48746 295.48746 28007.703 28007.703 1706.6901 1706.6901 140000 -10445.29 -10445.29 -10519.584 -10519.584 287.52457 287.52457 28073.256 28073.256 -1722.3753 -1722.3753 Loop time of 169.668 on 1 procs for 1000 steps with 2000 atoms Performance: 0.509 ns/day, 47.130 hours/ns, 5.894 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.16 | 169.16 | 169.16 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093775 | 0.093775 | 0.093775 | 0.0 | 0.06 Output | 0.00016723 | 0.00016723 | 0.00016723 | 0.0 | 0.00 Modify | 0.35744 | 0.35744 | 0.35744 | 0.0 | 0.21 Other | | 0.06049 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135074 ave 135074 max 135074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135074 Ave neighs/atom = 67.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924926218697, Press = 0.0435045115656134 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -10445.29 -10445.29 -10519.584 -10519.584 287.52457 287.52457 28073.256 28073.256 -1722.3753 -1722.3753 141000 -10442.852 -10442.852 -10519.887 -10519.887 298.13408 298.13408 28043.331 28043.331 -108.31077 -108.31077 Loop time of 169.307 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.030 hours/ns, 5.906 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.79 | 168.79 | 168.79 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093711 | 0.093711 | 0.093711 | 0.0 | 0.06 Output | 0.00016704 | 0.00016704 | 0.00016704 | 0.0 | 0.00 Modify | 0.35787 | 0.35787 | 0.35787 | 0.0 | 0.21 Other | | 0.0601 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134502 ave 134502 max 134502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134502 Ave neighs/atom = 67.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.932874473941, Press = -0.379785703746625 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -10442.852 -10442.852 -10519.887 -10519.887 298.13408 298.13408 28043.331 28043.331 -108.31077 -108.31077 142000 -10446.804 -10446.804 -10524.552 -10524.552 300.89294 300.89294 28014.615 28014.615 1065.162 1065.162 Loop time of 169.705 on 1 procs for 1000 steps with 2000 atoms Performance: 0.509 ns/day, 47.140 hours/ns, 5.893 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.19 | 169.19 | 169.19 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09371 | 0.09371 | 0.09371 | 0.0 | 0.06 Output | 0.00016805 | 0.00016805 | 0.00016805 | 0.0 | 0.00 Modify | 0.35657 | 0.35657 | 0.35657 | 0.0 | 0.21 Other | | 0.06027 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134958 ave 134958 max 134958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134958 Ave neighs/atom = 67.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.928122196936, Press = 0.134215602451742 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -10446.804 -10446.804 -10524.552 -10524.552 300.89294 300.89294 28014.615 28014.615 1065.162 1065.162 143000 -10443.958 -10443.958 -10520.391 -10520.391 295.80408 295.80408 28091.548 28091.548 -2762.6343 -2762.6343 Loop time of 169.649 on 1 procs for 1000 steps with 2000 atoms Performance: 0.509 ns/day, 47.125 hours/ns, 5.895 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.14 | 169.14 | 169.14 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09378 | 0.09378 | 0.09378 | 0.0 | 0.06 Output | 0.00016932 | 0.00016932 | 0.00016932 | 0.0 | 0.00 Modify | 0.3564 | 0.3564 | 0.3564 | 0.0 | 0.21 Other | | 0.06035 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134712 ave 134712 max 134712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134712 Ave neighs/atom = 67.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.926170743854, Press = 0.10901022666855 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -10443.958 -10443.958 -10520.391 -10520.391 295.80408 295.80408 28091.548 28091.548 -2762.6343 -2762.6343 144000 -10447.481 -10447.481 -10520.745 -10520.745 283.54067 283.54067 28037.134 28037.134 126.86543 126.86543 Loop time of 169.327 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.035 hours/ns, 5.906 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.81 | 168.81 | 168.81 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095056 | 0.095056 | 0.095056 | 0.0 | 0.06 Output | 0.00016903 | 0.00016903 | 0.00016903 | 0.0 | 0.00 Modify | 0.35703 | 0.35703 | 0.35703 | 0.0 | 0.21 Other | | 0.06055 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134414 ave 134414 max 134414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134414 Ave neighs/atom = 67.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912211963867, Press = -0.764739190042602 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -10447.481 -10447.481 -10520.745 -10520.745 283.54067 283.54067 28037.134 28037.134 126.86543 126.86543 145000 -10444.833 -10444.833 -10520.106 -10520.106 291.31278 291.31278 28013.575 28013.575 1683.9084 1683.9084 Loop time of 169.47 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.075 hours/ns, 5.901 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.96 | 168.96 | 168.96 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094419 | 0.094419 | 0.094419 | 0.0 | 0.06 Output | 0.00016949 | 0.00016949 | 0.00016949 | 0.0 | 0.00 Modify | 0.35767 | 0.35767 | 0.35767 | 0.0 | 0.21 Other | | 0.05966 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134862 ave 134862 max 134862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134862 Ave neighs/atom = 67.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921385600354, Press = 0.139072494245139 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -10444.833 -10444.833 -10520.106 -10520.106 291.31278 291.31278 28013.575 28013.575 1683.9084 1683.9084 146000 -10446.855 -10446.855 -10521.206 -10521.206 287.74549 287.74549 28058.379 28058.379 -971.87887 -971.87887 Loop time of 169.491 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.081 hours/ns, 5.900 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.98 | 168.98 | 168.98 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093531 | 0.093531 | 0.093531 | 0.0 | 0.06 Output | 0.00016826 | 0.00016826 | 0.00016826 | 0.0 | 0.00 Modify | 0.35669 | 0.35669 | 0.35669 | 0.0 | 0.21 Other | | 0.06093 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134968 ave 134968 max 134968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134968 Ave neighs/atom = 67.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.942647806066, Press = 0.0626370040331776 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -10446.855 -10446.855 -10521.206 -10521.206 287.74549 287.74549 28058.379 28058.379 -971.87887 -971.87887 147000 -10444.023 -10444.023 -10518.467 -10518.467 288.10845 288.10845 28044.052 28044.052 156.63363 156.63363 Loop time of 168.982 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 46.940 hours/ns, 5.918 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.47 | 168.47 | 168.47 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093987 | 0.093987 | 0.093987 | 0.0 | 0.06 Output | 0.0001677 | 0.0001677 | 0.0001677 | 0.0 | 0.00 Modify | 0.35725 | 0.35725 | 0.35725 | 0.0 | 0.21 Other | | 0.06012 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134444 ave 134444 max 134444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134444 Ave neighs/atom = 67.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.948368114569, Press = -0.356042774583884 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -10444.023 -10444.023 -10518.467 -10518.467 288.10845 288.10845 28044.052 28044.052 156.63363 156.63363 148000 -10445.27 -10445.27 -10521.656 -10521.656 295.62399 295.62399 28007.41 28007.41 1749.5846 1749.5846 Loop time of 169.243 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 47.012 hours/ns, 5.909 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.73 | 168.73 | 168.73 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093485 | 0.093485 | 0.093485 | 0.0 | 0.06 Output | 0.00016673 | 0.00016673 | 0.00016673 | 0.0 | 0.00 Modify | 0.35706 | 0.35706 | 0.35706 | 0.0 | 0.21 Other | | 0.06006 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135030 ave 135030 max 135030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135030 Ave neighs/atom = 67.515 Neighbor list builds = 0 Dangerous builds = 0 28041.0190829827 LAMMPS calculation completed