Loading examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.ewald.16 0 → 100644 +92 −0 Original line number Diff line number Diff line LAMMPS (2 Aug 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task units lj atom_style charge read_data data.cloud_wall orthogonal box = (0 0 0) to (10 10 10) 2 by 2 by 4 MPI processor grid reading atoms ... 300 atoms velocity all set 0.0 0.0 0.0 mom no pair_style zero 1.0 pair_coeff * * neighbor 1.0 bin neigh_modify delay 0 fix 1 all nve kspace_style scafacos ewald 0.001 kspace_modify scafacos tolerance field timestep 0.005 thermo_style custom step atoms cpu temp pe ke etotal ecoul press run_style verlet #dump simple all custom 1000 id x y z vx vy vz #dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass #dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass #dump_modify dmpvtk pad 7 thermo 10 run 100 Setting up ScaFaCoS with solver ewald ... Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2 ghost atom cutoff = 2 binsize = 1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.313 | 3.501 | 3.689 Mbytes Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press 0 300 0 0 0.49647271 0 0.49647271 0 0 10 300 0.051135063 0.014582562 0.44286522 0.02180093 0.46466616 0 0.0043601861 20 300 0.10210872 0.058693359 0.37869251 0.087746571 0.46643909 0 0.017549314 30 300 0.15278506 0.13468789 0.26730177 0.2013584 0.46866017 0 0.040271679 40 300 0.19430375 0.50949535 0.083356437 0.76169555 0.84505198 0 0.15233911 50 300 0.23220921 1.1731116 -0.055261984 1.7538018 1.6985399 0 0.35076037 60 300 0.27002859 1.3589639 -0.33351524 2.031651 1.6981358 0 0.4063302 70 300 0.30781388 1.6482648 -0.76570045 2.4641559 1.6984554 0 0.49283118 80 300 0.34566283 2.8640899 -2.4038488 4.2818144 1.8779656 0 0.85636288 90 300 0.38424087 93.168442 -2.5911448 139.28682 136.69568 0 27.857364 100 300 0.42331123 94.146897 -1.3480439 140.74961 139.40157 0 28.149922 Loop time of 0.423331 on 16 procs for 100 steps with 300 atoms Performance: 102047.913 tau/day, 236.222 timesteps/s 99.2% CPU use with 16 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5988e-05 | 3.6508e-05 | 5.5075e-05 | 0.0 | 0.01 Kspace | 0.41852 | 0.41925 | 0.41976 | 0.1 | 99.04 Neigh | 0.00023413 | 0.00056887 | 0.0012875 | 0.0 | 0.13 Comm | 0.0019519 | 0.0022772 | 0.0027158 | 0.5 | 0.54 Output | 0.00028276 | 0.00030752 | 0.0003624 | 0.0 | 0.07 Modify | 8.3685e-05 | 0.0001286 | 0.00018764 | 0.0 | 0.03 Other | | 0.000758 | | | 0.18 Nlocal: 18.75 ave 39 max 6 min Histogram: 6 1 1 0 1 2 2 1 1 1 Nghost: 122.812 ave 195 max 63 min Histogram: 8 0 0 0 0 0 0 1 3 4 Neighs: 160.625 ave 598 max 13 min Histogram: 8 2 1 1 1 0 0 2 0 1 Total # of neighbors = 2570 Ave neighs/atom = 8.56667 Neighbor list builds = 23 Dangerous builds = 16 Total wall time: 0:00:00 examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.ewald.8 0 → 100644 +92 −0 Original line number Diff line number Diff line LAMMPS (2 Aug 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task units lj atom_style charge read_data data.cloud_wall orthogonal box = (0 0 0) to (10 10 10) 2 by 2 by 2 MPI processor grid reading atoms ... 300 atoms velocity all set 0.0 0.0 0.0 mom no pair_style zero 1.0 pair_coeff * * neighbor 1.0 bin neigh_modify delay 0 fix 1 all nve kspace_style scafacos ewald 0.001 kspace_modify scafacos tolerance field timestep 0.005 thermo_style custom step atoms cpu temp pe ke etotal ecoul press run_style verlet #dump simple all custom 1000 id x y z vx vy vz #dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass #dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass #dump_modify dmpvtk pad 7 thermo 10 run 100 Setting up ScaFaCoS with solver ewald ... Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2 ghost atom cutoff = 2 binsize = 1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.317 | 3.317 | 3.317 Mbytes Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press 0 300 0 0 0.49647271 0 0.49647271 0 0 10 300 0.057411432 0.014718629 0.45088339 0.02200435 0.47288774 0 0.00440087 20 300 0.11482716 0.05922597 0.38470912 0.088542825 0.47325194 0 0.017708565 30 300 0.17278481 0.13587829 0.27058048 0.20313804 0.47371852 0 0.040627608 40 300 0.23021507 0.51353118 0.088432648 0.76772911 0.85616176 0 0.15354582 50 300 0.28812647 1.1760001 -0.058088247 1.7581201 1.7000319 0 0.35162403 60 300 0.34651113 1.3627885 -0.33736672 2.0373688 1.7000021 0 0.40747376 70 300 0.40509939 1.6529365 -0.77082139 2.4711401 1.7003187 0 0.49422802 80 300 0.46342874 2.9569837 -2.4624654 4.4206907 1.9582253 0 0.88413814 90 300 0.52329254 81.642726 -2.5370215 122.05588 119.51885 0 24.411175 100 300 0.58335209 85.047974 -1.128107 127.14672 126.01861 0 25.429344 Loop time of 0.583369 on 8 procs for 100 steps with 300 atoms Performance: 74052.598 tau/day, 171.418 timesteps/s 99.7% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0531e-05 | 4.6492e-05 | 4.8876e-05 | 0.0 | 0.01 Kspace | 0.57805 | 0.5785 | 0.57893 | 0.0 | 99.17 Neigh | 0.00062275 | 0.00091892 | 0.0013313 | 0.0 | 0.16 Comm | 0.002604 | 0.0028289 | 0.0031538 | 0.3 | 0.48 Output | 0.0002265 | 0.0002434 | 0.00029039 | 0.0 | 0.04 Modify | 0.00016117 | 0.00017747 | 0.00019884 | 0.0 | 0.03 Other | | 0.00065 | | | 0.11 Nlocal: 37.5 ave 46 max 31 min Histogram: 2 0 0 2 1 0 2 0 0 1 Nghost: 203.875 ave 212 max 192 min Histogram: 1 0 1 0 0 2 1 0 0 3 Neighs: 321.625 ave 599 max 112 min Histogram: 1 2 0 1 1 0 1 1 0 1 Total # of neighbors = 2573 Ave neighs/atom = 8.57667 Neighbor list builds = 23 Dangerous builds = 16 Total wall time: 0:00:00 examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.1 0 → 100644 +99 −0 Original line number Diff line number Diff line LAMMPS (2 Aug 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task units lj atom_style charge read_data data.cloud_wall orthogonal box = (0 0 0) to (10 10 10) 1 by 1 by 1 MPI processor grid reading atoms ... 300 atoms velocity all set 0.0 0.0 0.0 mom no pair_style zero 1.0 pair_coeff * * neighbor 1.0 bin neigh_modify delay 0 fix 1 all nve #pair_style coul/long 3.0 #pair_coeff * * #kspace_style pppm 1.0e-3 kspace_style scafacos fmm 1.0e-3 kspace_modify scafacos tolerance energy_rel kspace_modify scafacos fmm_tuning 1 ScaFaCoS setting fmm inhomogen tuning ... timestep 0.005 thermo_style custom step atoms cpu temp pe ke etotal ecoul press run_style verlet #dump simple all custom 1000 id x y z vx vy vz #dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass #dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass #dump_modify dmpvtk pad 7 thermo 10 run 100 Setting up ScaFaCoS with solver fmm ... Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2 ghost atom cutoff = 2 binsize = 1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.34 | 3.34 | 3.34 Mbytes Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press 0 300 0 0 0.49646402 0 0.49646402 0 0.016548801 10 300 0.063865185 0.015455559 0.47335833 0.02310606 0.49646439 0 0.020399823 20 300 0.12760854 0.06229069 0.40334177 0.093124582 0.49646635 0 0.032069642 30 300 0.19143319 0.14310163 0.28254277 0.21393694 0.49647971 0 0.05220548 40 300 0.25553131 0.52929788 0.089669015 0.79130033 0.88096934 0 0.16124903 50 300 0.31961966 1.1963022 -0.082792461 1.7884718 1.7056794 0 0.35493462 60 300 0.38388991 1.3928167 -0.37659239 2.082261 1.7056686 0 0.40389911 70 300 0.44797421 1.7069009 -0.84571914 2.5518169 1.7060978 0 0.48217274 80 300 0.50961447 15.358343 -3.368063 22.960722 19.592659 0 4.4798757 90 300 0.57181501 42.280432 -2.1623864 63.209247 61.04686 0 12.56977 100 300 0.63501096 41.48079 -0.89904529 62.013782 61.114736 0 12.372788 Loop time of 0.635022 on 1 procs for 100 steps with 300 atoms Performance: 68029.122 tau/day, 157.475 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Kspace | 0.62877 | 0.62877 | 0.62877 | 0.0 | 99.01 Neigh | 0.0035319 | 0.0035319 | 0.0035319 | 0.0 | 0.56 Comm | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.16 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.16 Other | | 0.0004218 | | | 0.07 Nlocal: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 374 ave 374 max 374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2459 ave 2459 max 2459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2459 Ave neighs/atom = 8.19667 Neighbor list builds = 15 Dangerous builds = 0 Total wall time: 0:00:00 examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.16 0 → 100644 +99 −0 Original line number Diff line number Diff line LAMMPS (2 Aug 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task units lj atom_style charge read_data data.cloud_wall orthogonal box = (0 0 0) to (10 10 10) 2 by 2 by 4 MPI processor grid reading atoms ... 300 atoms velocity all set 0.0 0.0 0.0 mom no pair_style zero 1.0 pair_coeff * * neighbor 1.0 bin neigh_modify delay 0 fix 1 all nve #pair_style coul/long 3.0 #pair_coeff * * #kspace_style pppm 1.0e-3 kspace_style scafacos fmm 1.0e-3 kspace_modify scafacos tolerance energy_rel kspace_modify scafacos fmm_tuning 1 ScaFaCoS setting fmm inhomogen tuning ... timestep 0.005 thermo_style custom step atoms cpu temp pe ke etotal ecoul press run_style verlet #dump simple all custom 1000 id x y z vx vy vz #dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass #dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass #dump_modify dmpvtk pad 7 thermo 10 run 100 Setting up ScaFaCoS with solver fmm ... Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2 ghost atom cutoff = 2 binsize = 1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.313 | 3.501 | 3.689 Mbytes Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press 0 300 0 0 0.49646402 0 0.49646402 0 0.016548801 10 300 0.023007393 0.015455559 0.47335833 0.02310606 0.49646439 0 0.020399823 20 300 0.045746088 0.06229069 0.40334177 0.093124582 0.49646635 0 0.032069642 30 300 0.068123341 0.14310163 0.28254277 0.21393694 0.49647971 0 0.05220548 40 300 0.090359211 0.52929788 0.089669015 0.79130033 0.88096934 0 0.16124903 50 300 0.11304998 1.1963022 -0.082792461 1.7884718 1.7056794 0 0.35493462 60 300 0.13585806 1.3928167 -0.37659239 2.082261 1.7056686 0 0.40389911 70 300 0.15867376 1.7069009 -0.84571914 2.5518169 1.7060978 0 0.48217274 80 300 0.18324137 15.358343 -3.368063 22.960722 19.592659 0 4.4798757 90 300 0.20960689 42.280432 -2.1623864 63.209247 61.04686 0 12.56977 100 300 0.23539281 41.48079 -0.89904529 62.013782 61.114736 0 12.372788 Loop time of 0.235411 on 16 procs for 100 steps with 300 atoms Performance: 183509.107 tau/day, 424.790 timesteps/s 97.9% CPU use with 16 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2425e-05 | 4.4718e-05 | 6.1274e-05 | 0.0 | 0.02 Kspace | 0.23097 | 0.23143 | 0.2318 | 0.1 | 98.31 Neigh | 0.00015116 | 0.00035347 | 0.00075746 | 0.0 | 0.15 Comm | 0.0020316 | 0.002282 | 0.0025339 | 0.3 | 0.97 Output | 0.00034404 | 0.00037053 | 0.00042701 | 0.0 | 0.16 Modify | 9.3937e-05 | 0.00014532 | 0.00018811 | 0.0 | 0.06 Other | | 0.0007878 | | | 0.33 Nlocal: 18.75 ave 36 max 6 min Histogram: 4 3 1 0 0 1 2 1 2 2 Nghost: 127 ave 196 max 71 min Histogram: 8 0 0 0 0 0 0 1 6 1 Neighs: 153.688 ave 491 max 10 min Histogram: 8 1 1 1 1 1 0 0 0 3 Total # of neighbors = 2459 Ave neighs/atom = 8.19667 Neighbor list builds = 15 Dangerous builds = 0 Total wall time: 0:00:01 examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.2 0 → 100644 +99 −0 Original line number Diff line number Diff line LAMMPS (2 Aug 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task units lj atom_style charge read_data data.cloud_wall orthogonal box = (0 0 0) to (10 10 10) 1 by 1 by 2 MPI processor grid reading atoms ... 300 atoms velocity all set 0.0 0.0 0.0 mom no pair_style zero 1.0 pair_coeff * * neighbor 1.0 bin neigh_modify delay 0 fix 1 all nve #pair_style coul/long 3.0 #pair_coeff * * #kspace_style pppm 1.0e-3 kspace_style scafacos fmm 1.0e-3 kspace_modify scafacos tolerance energy_rel kspace_modify scafacos fmm_tuning 1 ScaFaCoS setting fmm inhomogen tuning ... timestep 0.005 thermo_style custom step atoms cpu temp pe ke etotal ecoul press run_style verlet #dump simple all custom 1000 id x y z vx vy vz #dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass #dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass #dump_modify dmpvtk pad 7 thermo 10 run 100 Setting up ScaFaCoS with solver fmm ... Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2 ghost atom cutoff = 2 binsize = 1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.355 Mbytes Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press 0 300 0 0 0.49646402 0 0.49646402 0 0.016548801 10 300 0.038181543 0.015455559 0.47335833 0.02310606 0.49646439 0 0.020399823 20 300 0.076276302 0.06229069 0.40334177 0.093124582 0.49646635 0 0.032069642 30 300 0.11437607 0.14310163 0.28254277 0.21393694 0.49647971 0 0.05220548 40 300 0.15244293 0.52929788 0.089669015 0.79130033 0.88096934 0 0.16124903 50 300 0.19081283 1.1963022 -0.082792461 1.7884718 1.7056794 0 0.35493462 60 300 0.22923493 1.3928167 -0.37659239 2.082261 1.7056686 0 0.40389911 70 300 0.26754427 1.7069009 -0.84571914 2.5518169 1.7060978 0 0.48217274 80 300 0.30721259 15.358343 -3.368063 22.960722 19.592659 0 4.4798757 90 300 0.34865618 42.280432 -2.1623864 63.209247 61.04686 0 12.56977 100 300 0.39100981 41.48079 -0.89904529 62.013782 61.114736 0 12.372788 Loop time of 0.391022 on 2 procs for 100 steps with 300 atoms Performance: 110479.760 tau/day, 255.740 timesteps/s 99.6% CPU use with 2 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0109e-05 | 8.1539e-05 | 8.297e-05 | 0.0 | 0.02 Kspace | 0.38534 | 0.38582 | 0.3863 | 0.1 | 98.67 Neigh | 0.0014851 | 0.0019699 | 0.0024548 | 1.1 | 0.50 Comm | 0.0019314 | 0.0020101 | 0.0020888 | 0.2 | 0.51 Output | 0.00014496 | 0.00017297 | 0.00020099 | 0.0 | 0.04 Modify | 0.0005033 | 0.00052273 | 0.00054216 | 0.0 | 0.13 Other | | 0.0004461 | | | 0.11 Nlocal: 150 ave 159 max 141 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 392 ave 395 max 389 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1229.5 ave 1773 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2459 Ave neighs/atom = 8.19667 Neighbor list builds = 15 Dangerous builds = 0 Total wall time: 0:00:01 Loading
examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.ewald.16 0 → 100644 +92 −0 Original line number Diff line number Diff line LAMMPS (2 Aug 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task units lj atom_style charge read_data data.cloud_wall orthogonal box = (0 0 0) to (10 10 10) 2 by 2 by 4 MPI processor grid reading atoms ... 300 atoms velocity all set 0.0 0.0 0.0 mom no pair_style zero 1.0 pair_coeff * * neighbor 1.0 bin neigh_modify delay 0 fix 1 all nve kspace_style scafacos ewald 0.001 kspace_modify scafacos tolerance field timestep 0.005 thermo_style custom step atoms cpu temp pe ke etotal ecoul press run_style verlet #dump simple all custom 1000 id x y z vx vy vz #dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass #dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass #dump_modify dmpvtk pad 7 thermo 10 run 100 Setting up ScaFaCoS with solver ewald ... Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2 ghost atom cutoff = 2 binsize = 1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.313 | 3.501 | 3.689 Mbytes Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press 0 300 0 0 0.49647271 0 0.49647271 0 0 10 300 0.051135063 0.014582562 0.44286522 0.02180093 0.46466616 0 0.0043601861 20 300 0.10210872 0.058693359 0.37869251 0.087746571 0.46643909 0 0.017549314 30 300 0.15278506 0.13468789 0.26730177 0.2013584 0.46866017 0 0.040271679 40 300 0.19430375 0.50949535 0.083356437 0.76169555 0.84505198 0 0.15233911 50 300 0.23220921 1.1731116 -0.055261984 1.7538018 1.6985399 0 0.35076037 60 300 0.27002859 1.3589639 -0.33351524 2.031651 1.6981358 0 0.4063302 70 300 0.30781388 1.6482648 -0.76570045 2.4641559 1.6984554 0 0.49283118 80 300 0.34566283 2.8640899 -2.4038488 4.2818144 1.8779656 0 0.85636288 90 300 0.38424087 93.168442 -2.5911448 139.28682 136.69568 0 27.857364 100 300 0.42331123 94.146897 -1.3480439 140.74961 139.40157 0 28.149922 Loop time of 0.423331 on 16 procs for 100 steps with 300 atoms Performance: 102047.913 tau/day, 236.222 timesteps/s 99.2% CPU use with 16 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5988e-05 | 3.6508e-05 | 5.5075e-05 | 0.0 | 0.01 Kspace | 0.41852 | 0.41925 | 0.41976 | 0.1 | 99.04 Neigh | 0.00023413 | 0.00056887 | 0.0012875 | 0.0 | 0.13 Comm | 0.0019519 | 0.0022772 | 0.0027158 | 0.5 | 0.54 Output | 0.00028276 | 0.00030752 | 0.0003624 | 0.0 | 0.07 Modify | 8.3685e-05 | 0.0001286 | 0.00018764 | 0.0 | 0.03 Other | | 0.000758 | | | 0.18 Nlocal: 18.75 ave 39 max 6 min Histogram: 6 1 1 0 1 2 2 1 1 1 Nghost: 122.812 ave 195 max 63 min Histogram: 8 0 0 0 0 0 0 1 3 4 Neighs: 160.625 ave 598 max 13 min Histogram: 8 2 1 1 1 0 0 2 0 1 Total # of neighbors = 2570 Ave neighs/atom = 8.56667 Neighbor list builds = 23 Dangerous builds = 16 Total wall time: 0:00:00
examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.ewald.8 0 → 100644 +92 −0 Original line number Diff line number Diff line LAMMPS (2 Aug 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task units lj atom_style charge read_data data.cloud_wall orthogonal box = (0 0 0) to (10 10 10) 2 by 2 by 2 MPI processor grid reading atoms ... 300 atoms velocity all set 0.0 0.0 0.0 mom no pair_style zero 1.0 pair_coeff * * neighbor 1.0 bin neigh_modify delay 0 fix 1 all nve kspace_style scafacos ewald 0.001 kspace_modify scafacos tolerance field timestep 0.005 thermo_style custom step atoms cpu temp pe ke etotal ecoul press run_style verlet #dump simple all custom 1000 id x y z vx vy vz #dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass #dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass #dump_modify dmpvtk pad 7 thermo 10 run 100 Setting up ScaFaCoS with solver ewald ... Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2 ghost atom cutoff = 2 binsize = 1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.317 | 3.317 | 3.317 Mbytes Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press 0 300 0 0 0.49647271 0 0.49647271 0 0 10 300 0.057411432 0.014718629 0.45088339 0.02200435 0.47288774 0 0.00440087 20 300 0.11482716 0.05922597 0.38470912 0.088542825 0.47325194 0 0.017708565 30 300 0.17278481 0.13587829 0.27058048 0.20313804 0.47371852 0 0.040627608 40 300 0.23021507 0.51353118 0.088432648 0.76772911 0.85616176 0 0.15354582 50 300 0.28812647 1.1760001 -0.058088247 1.7581201 1.7000319 0 0.35162403 60 300 0.34651113 1.3627885 -0.33736672 2.0373688 1.7000021 0 0.40747376 70 300 0.40509939 1.6529365 -0.77082139 2.4711401 1.7003187 0 0.49422802 80 300 0.46342874 2.9569837 -2.4624654 4.4206907 1.9582253 0 0.88413814 90 300 0.52329254 81.642726 -2.5370215 122.05588 119.51885 0 24.411175 100 300 0.58335209 85.047974 -1.128107 127.14672 126.01861 0 25.429344 Loop time of 0.583369 on 8 procs for 100 steps with 300 atoms Performance: 74052.598 tau/day, 171.418 timesteps/s 99.7% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0531e-05 | 4.6492e-05 | 4.8876e-05 | 0.0 | 0.01 Kspace | 0.57805 | 0.5785 | 0.57893 | 0.0 | 99.17 Neigh | 0.00062275 | 0.00091892 | 0.0013313 | 0.0 | 0.16 Comm | 0.002604 | 0.0028289 | 0.0031538 | 0.3 | 0.48 Output | 0.0002265 | 0.0002434 | 0.00029039 | 0.0 | 0.04 Modify | 0.00016117 | 0.00017747 | 0.00019884 | 0.0 | 0.03 Other | | 0.00065 | | | 0.11 Nlocal: 37.5 ave 46 max 31 min Histogram: 2 0 0 2 1 0 2 0 0 1 Nghost: 203.875 ave 212 max 192 min Histogram: 1 0 1 0 0 2 1 0 0 3 Neighs: 321.625 ave 599 max 112 min Histogram: 1 2 0 1 1 0 1 1 0 1 Total # of neighbors = 2573 Ave neighs/atom = 8.57667 Neighbor list builds = 23 Dangerous builds = 16 Total wall time: 0:00:00
examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.1 0 → 100644 +99 −0 Original line number Diff line number Diff line LAMMPS (2 Aug 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task units lj atom_style charge read_data data.cloud_wall orthogonal box = (0 0 0) to (10 10 10) 1 by 1 by 1 MPI processor grid reading atoms ... 300 atoms velocity all set 0.0 0.0 0.0 mom no pair_style zero 1.0 pair_coeff * * neighbor 1.0 bin neigh_modify delay 0 fix 1 all nve #pair_style coul/long 3.0 #pair_coeff * * #kspace_style pppm 1.0e-3 kspace_style scafacos fmm 1.0e-3 kspace_modify scafacos tolerance energy_rel kspace_modify scafacos fmm_tuning 1 ScaFaCoS setting fmm inhomogen tuning ... timestep 0.005 thermo_style custom step atoms cpu temp pe ke etotal ecoul press run_style verlet #dump simple all custom 1000 id x y z vx vy vz #dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass #dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass #dump_modify dmpvtk pad 7 thermo 10 run 100 Setting up ScaFaCoS with solver fmm ... Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2 ghost atom cutoff = 2 binsize = 1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.34 | 3.34 | 3.34 Mbytes Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press 0 300 0 0 0.49646402 0 0.49646402 0 0.016548801 10 300 0.063865185 0.015455559 0.47335833 0.02310606 0.49646439 0 0.020399823 20 300 0.12760854 0.06229069 0.40334177 0.093124582 0.49646635 0 0.032069642 30 300 0.19143319 0.14310163 0.28254277 0.21393694 0.49647971 0 0.05220548 40 300 0.25553131 0.52929788 0.089669015 0.79130033 0.88096934 0 0.16124903 50 300 0.31961966 1.1963022 -0.082792461 1.7884718 1.7056794 0 0.35493462 60 300 0.38388991 1.3928167 -0.37659239 2.082261 1.7056686 0 0.40389911 70 300 0.44797421 1.7069009 -0.84571914 2.5518169 1.7060978 0 0.48217274 80 300 0.50961447 15.358343 -3.368063 22.960722 19.592659 0 4.4798757 90 300 0.57181501 42.280432 -2.1623864 63.209247 61.04686 0 12.56977 100 300 0.63501096 41.48079 -0.89904529 62.013782 61.114736 0 12.372788 Loop time of 0.635022 on 1 procs for 100 steps with 300 atoms Performance: 68029.122 tau/day, 157.475 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Kspace | 0.62877 | 0.62877 | 0.62877 | 0.0 | 99.01 Neigh | 0.0035319 | 0.0035319 | 0.0035319 | 0.0 | 0.56 Comm | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.16 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.16 Other | | 0.0004218 | | | 0.07 Nlocal: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 374 ave 374 max 374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2459 ave 2459 max 2459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2459 Ave neighs/atom = 8.19667 Neighbor list builds = 15 Dangerous builds = 0 Total wall time: 0:00:00
examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.16 0 → 100644 +99 −0 Original line number Diff line number Diff line LAMMPS (2 Aug 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task units lj atom_style charge read_data data.cloud_wall orthogonal box = (0 0 0) to (10 10 10) 2 by 2 by 4 MPI processor grid reading atoms ... 300 atoms velocity all set 0.0 0.0 0.0 mom no pair_style zero 1.0 pair_coeff * * neighbor 1.0 bin neigh_modify delay 0 fix 1 all nve #pair_style coul/long 3.0 #pair_coeff * * #kspace_style pppm 1.0e-3 kspace_style scafacos fmm 1.0e-3 kspace_modify scafacos tolerance energy_rel kspace_modify scafacos fmm_tuning 1 ScaFaCoS setting fmm inhomogen tuning ... timestep 0.005 thermo_style custom step atoms cpu temp pe ke etotal ecoul press run_style verlet #dump simple all custom 1000 id x y z vx vy vz #dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass #dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass #dump_modify dmpvtk pad 7 thermo 10 run 100 Setting up ScaFaCoS with solver fmm ... Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2 ghost atom cutoff = 2 binsize = 1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.313 | 3.501 | 3.689 Mbytes Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press 0 300 0 0 0.49646402 0 0.49646402 0 0.016548801 10 300 0.023007393 0.015455559 0.47335833 0.02310606 0.49646439 0 0.020399823 20 300 0.045746088 0.06229069 0.40334177 0.093124582 0.49646635 0 0.032069642 30 300 0.068123341 0.14310163 0.28254277 0.21393694 0.49647971 0 0.05220548 40 300 0.090359211 0.52929788 0.089669015 0.79130033 0.88096934 0 0.16124903 50 300 0.11304998 1.1963022 -0.082792461 1.7884718 1.7056794 0 0.35493462 60 300 0.13585806 1.3928167 -0.37659239 2.082261 1.7056686 0 0.40389911 70 300 0.15867376 1.7069009 -0.84571914 2.5518169 1.7060978 0 0.48217274 80 300 0.18324137 15.358343 -3.368063 22.960722 19.592659 0 4.4798757 90 300 0.20960689 42.280432 -2.1623864 63.209247 61.04686 0 12.56977 100 300 0.23539281 41.48079 -0.89904529 62.013782 61.114736 0 12.372788 Loop time of 0.235411 on 16 procs for 100 steps with 300 atoms Performance: 183509.107 tau/day, 424.790 timesteps/s 97.9% CPU use with 16 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2425e-05 | 4.4718e-05 | 6.1274e-05 | 0.0 | 0.02 Kspace | 0.23097 | 0.23143 | 0.2318 | 0.1 | 98.31 Neigh | 0.00015116 | 0.00035347 | 0.00075746 | 0.0 | 0.15 Comm | 0.0020316 | 0.002282 | 0.0025339 | 0.3 | 0.97 Output | 0.00034404 | 0.00037053 | 0.00042701 | 0.0 | 0.16 Modify | 9.3937e-05 | 0.00014532 | 0.00018811 | 0.0 | 0.06 Other | | 0.0007878 | | | 0.33 Nlocal: 18.75 ave 36 max 6 min Histogram: 4 3 1 0 0 1 2 1 2 2 Nghost: 127 ave 196 max 71 min Histogram: 8 0 0 0 0 0 0 1 6 1 Neighs: 153.688 ave 491 max 10 min Histogram: 8 1 1 1 1 1 0 0 0 3 Total # of neighbors = 2459 Ave neighs/atom = 8.19667 Neighbor list builds = 15 Dangerous builds = 0 Total wall time: 0:00:01
examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.2 0 → 100644 +99 −0 Original line number Diff line number Diff line LAMMPS (2 Aug 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task units lj atom_style charge read_data data.cloud_wall orthogonal box = (0 0 0) to (10 10 10) 1 by 1 by 2 MPI processor grid reading atoms ... 300 atoms velocity all set 0.0 0.0 0.0 mom no pair_style zero 1.0 pair_coeff * * neighbor 1.0 bin neigh_modify delay 0 fix 1 all nve #pair_style coul/long 3.0 #pair_coeff * * #kspace_style pppm 1.0e-3 kspace_style scafacos fmm 1.0e-3 kspace_modify scafacos tolerance energy_rel kspace_modify scafacos fmm_tuning 1 ScaFaCoS setting fmm inhomogen tuning ... timestep 0.005 thermo_style custom step atoms cpu temp pe ke etotal ecoul press run_style verlet #dump simple all custom 1000 id x y z vx vy vz #dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass #dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass #dump_modify dmpvtk pad 7 thermo 10 run 100 Setting up ScaFaCoS with solver fmm ... Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2 ghost atom cutoff = 2 binsize = 1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.355 Mbytes Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press 0 300 0 0 0.49646402 0 0.49646402 0 0.016548801 10 300 0.038181543 0.015455559 0.47335833 0.02310606 0.49646439 0 0.020399823 20 300 0.076276302 0.06229069 0.40334177 0.093124582 0.49646635 0 0.032069642 30 300 0.11437607 0.14310163 0.28254277 0.21393694 0.49647971 0 0.05220548 40 300 0.15244293 0.52929788 0.089669015 0.79130033 0.88096934 0 0.16124903 50 300 0.19081283 1.1963022 -0.082792461 1.7884718 1.7056794 0 0.35493462 60 300 0.22923493 1.3928167 -0.37659239 2.082261 1.7056686 0 0.40389911 70 300 0.26754427 1.7069009 -0.84571914 2.5518169 1.7060978 0 0.48217274 80 300 0.30721259 15.358343 -3.368063 22.960722 19.592659 0 4.4798757 90 300 0.34865618 42.280432 -2.1623864 63.209247 61.04686 0 12.56977 100 300 0.39100981 41.48079 -0.89904529 62.013782 61.114736 0 12.372788 Loop time of 0.391022 on 2 procs for 100 steps with 300 atoms Performance: 110479.760 tau/day, 255.740 timesteps/s 99.6% CPU use with 2 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0109e-05 | 8.1539e-05 | 8.297e-05 | 0.0 | 0.02 Kspace | 0.38534 | 0.38582 | 0.3863 | 0.1 | 98.67 Neigh | 0.0014851 | 0.0019699 | 0.0024548 | 1.1 | 0.50 Comm | 0.0019314 | 0.0020101 | 0.0020888 | 0.2 | 0.51 Output | 0.00014496 | 0.00017297 | 0.00020099 | 0.0 | 0.04 Modify | 0.0005033 | 0.00052273 | 0.00054216 | 0.0 | 0.13 Other | | 0.0004461 | | | 0.11 Nlocal: 150 ave 159 max 141 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 392 ave 395 max 389 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1229.5 ave 1773 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2459 Ave neighs/atom = 8.19667 Neighbor list builds = 15 Dangerous builds = 0 Total wall time: 0:00:01
