diff --git a/examples/USER/misc/agni/log.9Nov16.adatom.g++.1 b/examples/USER/misc/agni/log.9Nov16.adatom.g++.1 deleted file mode 100644 index 1b39652b41..0000000000 --- a/examples/USER/misc/agni/log.9Nov16.adatom.g++.1 +++ /dev/null @@ -1,82 +0,0 @@ -LAMMPS (9 Nov 2016) - using 1 OpenMP thread(s) per MPI task - -processors * * 1 -units metal -boundary p p f -read_data adatom.data - orthogonal box = (0 0 0) to (17.1214 14.8276 39.3197) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 181 atoms - -pair_style agni -pair_coeff * * Al_prb.agni Al -Reading potential file Al_prb.agni with DATE: 2016-11-11 - -neighbor 0.3 bin -neigh_modify delay 2 check yes - -timestep 0.0005 -velocity all create 500 12345 -fix 1 all nvt temp 250 250 0.2 -fix 5 all momentum 1 linear 1 1 1 - -thermo 100 -thermo_style custom step ke temp - -# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz - -run 1000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 2 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.3 - ghost atom cutoff = 8.3 - binsize = 4.15 -> bins = 5 4 10 -Memory usage per processor = 2.37049 Mbytes -Step KinEng Temp - 0 11.633413 500 - 100 4.049974 174.06646 - 200 5.8983472 253.50889 - 300 5.3667309 230.66021 - 400 4.9343935 212.0785 - 500 5.4054496 232.32432 - 600 6.1779127 265.52452 - 700 6.3749266 273.9921 - 800 6.0701481 260.89283 - 900 6.4582394 277.57286 - 1000 6.4047444 275.27366 -Loop time of 20.8273 on 1 procs for 1000 steps with 181 atoms - -Performance: 2.074 ns/day, 11.571 hours/ns, 48.014 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 | 20.79 | 20.79 | 20.79 | 0.0 | 99.82 -Neigh | 0.022742 | 0.022742 | 0.022742 | 0.0 | 0.11 -Comm | 0.0040836 | 0.0040836 | 0.0040836 | 0.0 | 0.02 -Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 -Modify | 0.0089345 | 0.0089345 | 0.0089345 | 0.0 | 0.04 -Other | | 0.001819 | | | 0.01 - -Nlocal: 181 ave 181 max 181 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 562 ave 562 max 562 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: 18810 ave 18810 max 18810 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 18810 -Ave neighs/atom = 103.923 -Neighbor list builds = 33 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:20 diff --git a/examples/USER/misc/agni/log.9Nov16.adatom.g++.4 b/examples/USER/misc/agni/log.9Nov16.adatom.g++.4 deleted file mode 100644 index 132e6468e2..0000000000 --- a/examples/USER/misc/agni/log.9Nov16.adatom.g++.4 +++ /dev/null @@ -1,82 +0,0 @@ -LAMMPS (9 Nov 2016) - using 1 OpenMP thread(s) per MPI task - -processors * * 1 -units metal -boundary p p f -read_data adatom.data - orthogonal box = (0 0 0) to (17.1214 14.8276 39.3197) - 2 by 2 by 1 MPI processor grid - reading atoms ... - 181 atoms - -pair_style agni -pair_coeff * * Al_prb.agni Al -Reading potential file Al_prb.agni with DATE: 2016-11-11 - -neighbor 0.3 bin -neigh_modify delay 2 check yes - -timestep 0.0005 -velocity all create 500 12345 -fix 1 all nvt temp 250 250 0.2 -fix 5 all momentum 1 linear 1 1 1 - -thermo 100 -thermo_style custom step ke temp - -# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz - -run 1000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 2 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.3 - ghost atom cutoff = 8.3 - binsize = 4.15 -> bins = 5 4 10 -Memory usage per processor = 2.48695 Mbytes -Step KinEng Temp - 0 11.633413 500 - 100 4.049974 174.06646 - 200 5.8983472 253.50889 - 300 5.3667309 230.66021 - 400 4.9343935 212.0785 - 500 5.4054496 232.32432 - 600 6.1779127 265.52451 - 700 6.3749266 273.9921 - 800 6.0701481 260.89283 - 900 6.4582394 277.57286 - 1000 6.4047444 275.27366 -Loop time of 5.96868 on 4 procs for 1000 steps with 181 atoms - -Performance: 7.238 ns/day, 3.316 hours/ns, 167.541 timesteps/s -99.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 5.4176 | 5.4602 | 5.5505 | 2.3 | 91.48 -Neigh | 0.0056074 | 0.0060464 | 0.0062635 | 0.3 | 0.10 -Comm | 0.39544 | 0.48696 | 0.53111 | 7.9 | 8.16 -Output | 0.0001545 | 0.00015736 | 0.0001595 | 0.0 | 0.00 -Modify | 0.010492 | 0.011565 | 0.012588 | 0.9 | 0.19 -Other | | 0.003794 | | | 0.06 - -Nlocal: 45.25 ave 47 max 42 min -Histogram: 1 0 0 0 0 0 0 0 2 1 -Nghost: 374.75 ave 380 max 373 min -Histogram: 3 0 0 0 0 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 4702.5 ave 4868 max 4389 min -Histogram: 1 0 0 0 0 0 0 1 1 1 - -Total # of neighbors = 18810 -Ave neighs/atom = 103.923 -Neighbor list builds = 33 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:05 diff --git a/examples/USER/misc/agni/log.9Nov16.vacancy.g++.1 b/examples/USER/misc/agni/log.9Nov16.vacancy.g++.1 deleted file mode 100644 index 07912609ba..0000000000 --- a/examples/USER/misc/agni/log.9Nov16.vacancy.g++.1 +++ /dev/null @@ -1,82 +0,0 @@ -LAMMPS (9 Nov 2016) - using 1 OpenMP thread(s) per MPI task - -units metal -boundary p p p -read_data vac.data - orthogonal box = (0 0 0) to (8.07113 8.07113 8.07113) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 31 atoms - -pair_style agni -pair_coeff * * Al_prb.agni Al -Reading potential file Al_prb.agni with DATE: 2016-11-11 -neighbor 0.3 bin -neigh_modify delay 2 check yes - - -timestep 0.0005 -velocity all create 1000 12345 -fix 1 all nvt temp 900 900 200 -fix 5 all momentum 1 linear 1 1 1 - - -thermo 100 -thermo_style custom step ke etotal temp - -# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz - -run 1000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 2 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.3 - ghost atom cutoff = 8.3 - binsize = 4.15 -> bins = 2 2 2 -Memory usage per processor = 2.40842 Mbytes -Step KinEng TotEng Temp - 0 3.8778043 3.8778043 1000 - 100 2.8126642 2.8126642 725.32391 - 200 3.7110413 3.7110413 956.9955 - 300 3.2361084 3.2361084 834.52081 - 400 3.4625769 3.4625769 892.92201 - 500 3.4563307 3.4563307 891.31126 - 600 2.8486344 2.8486344 734.59982 - 700 3.1183057 3.1183057 804.14208 - 800 2.9164818 2.9164818 752.09618 - 900 3.464416 3.464416 893.39629 - 1000 3.5954546 3.5954546 927.18825 -Loop time of 3.86777 on 1 procs for 1000 steps with 31 atoms - -Performance: 11.169 ns/day, 2.149 hours/ns, 258.547 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 | 3.8463 | 3.8463 | 3.8463 | 0.0 | 99.44 -Neigh | 0.011294 | 0.011294 | 0.011294 | 0.0 | 0.29 -Comm | 0.0057271 | 0.0057271 | 0.0057271 | 0.0 | 0.15 -Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.00 -Modify | 0.0029459 | 0.0029459 | 0.0029459 | 0.0 | 0.08 -Other | | 0.001395 | | | 0.04 - -Nlocal: 31 ave 31 max 31 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 878 ave 878 max 878 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: 4334 ave 4334 max 4334 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 4334 -Ave neighs/atom = 139.806 -Neighbor list builds = 51 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:03 diff --git a/examples/USER/misc/agni/log.9Nov16.vacancy.g++.4 b/examples/USER/misc/agni/log.9Nov16.vacancy.g++.4 deleted file mode 100644 index 82bd4467bc..0000000000 --- a/examples/USER/misc/agni/log.9Nov16.vacancy.g++.4 +++ /dev/null @@ -1,82 +0,0 @@ -LAMMPS (9 Nov 2016) - using 1 OpenMP thread(s) per MPI task - -units metal -boundary p p p -read_data vac.data - orthogonal box = (0 0 0) to (8.07113 8.07113 8.07113) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 31 atoms - -pair_style agni -pair_coeff * * Al_prb.agni Al -Reading potential file Al_prb.agni with DATE: 2016-11-11 -neighbor 0.3 bin -neigh_modify delay 2 check yes - - -timestep 0.0005 -velocity all create 1000 12345 -fix 1 all nvt temp 900 900 200 -fix 5 all momentum 1 linear 1 1 1 - - -thermo 100 -thermo_style custom step ke etotal temp - -# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz - -run 1000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 2 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.3 - ghost atom cutoff = 8.3 - binsize = 4.15 -> bins = 2 2 2 -Memory usage per processor = 2.3974 Mbytes -Step KinEng TotEng Temp - 0 3.8778044 3.8778044 1000 - 100 2.8126642 2.8126642 725.32391 - 200 3.7110413 3.7110413 956.99549 - 300 3.2361084 3.2361084 834.52081 - 400 3.4625769 3.4625769 892.92201 - 500 3.4563307 3.4563307 891.31126 - 600 2.8486343 2.8486343 734.59981 - 700 3.1183057 3.1183057 804.14208 - 800 2.9164819 2.9164819 752.09618 - 900 3.4644161 3.4644161 893.39631 - 1000 3.5954546 3.5954546 927.18824 -Loop time of 1.11007 on 4 procs for 1000 steps with 31 atoms - -Performance: 38.916 ns/day, 0.617 hours/ns, 900.843 timesteps/s -99.8% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.906 | 0.99469 | 1.0291 | 5.1 | 89.61 -Neigh | 0.0026186 | 0.0027665 | 0.0028622 | 0.2 | 0.25 -Comm | 0.066125 | 0.10079 | 0.1896 | 16.2 | 9.08 -Output | 0.00012875 | 0.00014615 | 0.00018787 | 0.2 | 0.01 -Modify | 0.0080338 | 0.0083079 | 0.00861 | 0.2 | 0.75 -Other | | 0.003372 | | | 0.30 - -Nlocal: 7.75 ave 8 max 7 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Nghost: 623.5 ave 630 max 616 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 1083.5 ave 1131 max 988 min -Histogram: 1 0 0 0 0 0 0 1 1 1 - -Total # of neighbors = 4334 -Ave neighs/atom = 139.806 -Neighbor list builds = 51 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:01