removed deprecated log files (will be replaced with more current ones) (7f5476b4) · Commits · 郑智淋 / lammps

examples/USER/scafacos/log.23Jul18.scafacos.cw.g++.ewald.16

deleted100644 → 0

+0 −92

Original line number	Diff line number	Diff line
		LAMMPS (29 Jun 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

		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
		0 300 0 0 0.49647271 0 0.49647271 0
		10 300 0.061254978 0.014582562 0.44286522 0.02180093 0.46466616 0
		20 300 0.12240911 0.058693359 0.37869251 0.087746571 0.46643909 0
		30 300 0.18348265 0.13468789 0.26730177 0.2013584 0.46866017 0
		40 300 0.24441123 0.50949535 0.083356437 0.76169555 0.84505198 0
		50 300 0.30493236 1.1731116 -0.055261984 1.7538018 1.6985399 0
		60 300 0.36615515 1.3589639 -0.33351524 2.031651 1.6981358 0
		70 300 0.42717433 1.6482648 -0.76570045 2.4641559 1.6984554 0
		80 300 0.48137259 2.8640899 -2.4038488 4.2818144 1.8779656 0
		90 300 0.5323379 93.168442 -2.5911448 139.28682 136.69568 0
		100 300 0.5756321 94.146897 -1.3480439 140.74961 139.40157 0
		Loop time of 0.575655 on 16 procs for 100 steps with 300 atoms

		Performance: 75045.007 tau/day, 173.715 timesteps/s
		98.7% CPU use with 16 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 1.2159e-05 \| 1.739e-05 \| 2.3127e-05 \| 0.0 \| 0.00
		Kspace \| 0.57008 \| 0.57086 \| 0.57137 \| 0.1 \| 99.17
		Neigh \| 0.00025606 \| 0.00061357 \| 0.001369 \| 0.0 \| 0.11
		Comm \| 0.0023558 \| 0.0027267 \| 0.003104 \| 0.4 \| 0.47
		Output \| 0.00029898 \| 0.00032344 \| 0.00037599 \| 0.0 \| 0.06
		Modify \| 8.2493e-05 \| 0.00014143 \| 0.00021815 \| 0.0 \| 0.02
		Other \| \| 0.0009701 \| \| \| 0.17

		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.23Jul18.scafacos.cw.g++.ewald.8

deleted100644 → 0

+0 −92

Original line number	Diff line number	Diff line
		LAMMPS (29 Jun 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

		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
		0 300 0 0 0.49647271 0 0.49647271 0
		10 300 0.067519665 0.014718629 0.45088339 0.02200435 0.47288774 0
		20 300 0.13502312 0.05922597 0.38470912 0.088542825 0.47325194 0
		30 300 0.20248008 0.13587829 0.27058048 0.20313804 0.47371852 0
		40 300 0.26985955 0.51353118 0.088432648 0.76772911 0.85616176 0
		50 300 0.33801103 1.1760001 -0.058088247 1.7581201 1.7000319 0
		60 300 0.40665984 1.3627885 -0.33736672 2.0373688 1.7000021 0
		70 300 0.47533679 1.6529365 -0.77082139 2.4711401 1.7003187 0
		80 300 0.54396391 2.9569837 -2.4624654 4.4206907 1.9582253 0
		90 300 0.61429667 81.642726 -2.5370215 122.05588 119.51885 0
		100 300 0.68513632 85.047974 -1.128107 127.14672 126.01861 0
		Loop time of 0.685155 on 8 procs for 100 steps with 300 atoms

		Performance: 63051.442 tau/day, 145.952 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 \| 1.0967e-05 \| 1.4216e-05 \| 1.8358e-05 \| 0.0 \| 0.00
		Kspace \| 0.67942 \| 0.67981 \| 0.6803 \| 0.0 \| 99.22
		Neigh \| 0.00073242 \| 0.0010653 \| 0.0015635 \| 0.8 \| 0.16
		Comm \| 0.0029492 \| 0.0031102 \| 0.0033047 \| 0.2 \| 0.45
		Output \| 0.00021768 \| 0.00023454 \| 0.00028443 \| 0.0 \| 0.03
		Modify \| 0.00016046 \| 0.00018132 \| 0.00019431 \| 0.0 \| 0.03
		Other \| \| 0.0007433 \| \| \| 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.23Jul18.scafacos.cw.g++.fmm.1

deleted100644 → 0

+0 −99

Original line number	Diff line number	Diff line
		LAMMPS (29 Jun 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 ...3

		timestep 0.005

		thermo_style custom step atoms cpu temp pe ke etotal ecoul

		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
		0 300 0 0 0.49646402 0 0.49646402 0
		10 300 0.036603451 0.015455559 0.47335833 0.02310606 0.49646439 0
		20 300 0.073534727 0.06229069 0.40334177 0.093124582 0.49646635 0
		30 300 0.10984373 0.14310163 0.28254277 0.21393694 0.49647971 0
		40 300 0.14610171 0.52929788 0.089669015 0.79130033 0.88096934 0
		50 300 0.18255496 1.1963022 -0.082792461 1.7884718 1.7056794 0
		60 300 0.2194376 1.3928167 -0.37659239 2.082261 1.7056686 0
		70 300 0.25588369 1.7069009 -0.84571914 2.5518169 1.7060978 0
		80 300 0.29101205 15.358343 -3.368063 22.960722 19.592659 0
		90 300 0.32697225 42.280432 -2.1623864 63.209247 61.04686 0
		100 300 0.36395645 41.48079 -0.89904529 62.013782 61.114736 0
		Loop time of 0.363968 on 1 procs for 100 steps with 300 atoms

		Performance: 118691.709 tau/day, 274.749 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 \| 1.2875e-05 \| 1.2875e-05 \| 1.2875e-05 \| 0.0 \| 0.00
		Kspace \| 0.35715 \| 0.35715 \| 0.35715 \| 0.0 \| 98.13
		Neigh \| 0.0039768 \| 0.0039768 \| 0.0039768 \| 0.0 \| 1.09
		Comm \| 0.0012023 \| 0.0012023 \| 0.0012023 \| 0.0 \| 0.33
		Output \| 0.0001502 \| 0.0001502 \| 0.0001502 \| 0.0 \| 0.04
		Modify \| 0.0009768 \| 0.0009768 \| 0.0009768 \| 0.0 \| 0.27
		Other \| \| 0.0005031 \| \| \| 0.14

		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.23Jul18.scafacos.cw.g++.fmm.16

deleted100644 → 0

+0 −99

Original line number	Diff line number	Diff line
		LAMMPS (29 Jun 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 ...3

		timestep 0.005

		thermo_style custom step atoms cpu temp pe ke etotal ecoul

		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
		0 300 0 0 0.49646402 0 0.49646402 0
		10 300 0.018873215 0.015455559 0.47335833 0.02310606 0.49646439 0
		20 300 0.035197735 0.06229069 0.40334177 0.093124582 0.49646635 0
		30 300 0.051513195 0.14310163 0.28254277 0.21393694 0.49647971 0
		40 300 0.067400217 0.52929788 0.089669015 0.79130033 0.88096934 0
		50 300 0.083569527 1.1963022 -0.082792461 1.7884718 1.7056794 0
		60 300 0.099931955 1.3928167 -0.37659239 2.082261 1.7056686 0
		70 300 0.11602688 1.7069009 -0.84571914 2.5518169 1.7060978 0
		80 300 0.13271379 15.358343 -3.368063 22.960722 19.592659 0
		90 300 0.15055513 42.280432 -2.1623864 63.209247 61.04686 0
		100 300 0.16817498 41.48079 -0.89904529 62.013782 61.114736 0
		Loop time of 0.168194 on 16 procs for 100 steps with 300 atoms

		Performance: 256846.586 tau/day, 594.552 timesteps/s
		97.7% CPU use with 16 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 1.4544e-05 \| 2.0206e-05 \| 2.6941e-05 \| 0.0 \| 0.01
		Kspace \| 0.16313 \| 0.16373 \| 0.16423 \| 0.1 \| 97.34
		Neigh \| 0.00016737 \| 0.00039591 \| 0.00084519 \| 0.0 \| 0.24
		Comm \| 0.0021157 \| 0.0026083 \| 0.0032525 \| 0.7 \| 1.55
		Output \| 0.00026298 \| 0.00030228 \| 0.00035977 \| 0.0 \| 0.18
		Modify \| 0.00010705 \| 0.00015062 \| 0.00020647 \| 0.0 \| 0.09
		Other \| \| 0.0009913 \| \| \| 0.59

		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.23Jul18.scafacos.cw.g++.fmm.2

deleted100644 → 0

+0 −99

Original line number	Diff line number	Diff line
		LAMMPS (29 Jun 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 ...3

		timestep 0.005

		thermo_style custom step atoms cpu temp pe ke etotal ecoul

		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
		0 300 0 0 0.49646402 0 0.49646402 0
		10 300 0.021326542 0.015455559 0.47335833 0.02310606 0.49646439 0
		20 300 0.043129683 0.06229069 0.40334177 0.093124582 0.49646635 0
		30 300 0.064425707 0.14310163 0.28254277 0.21393694 0.49647971 0
		40 300 0.085822344 0.52929788 0.089669015 0.79130033 0.88096934 0
		50 300 0.10737753 1.1963022 -0.082792461 1.7884718 1.7056794 0
		60 300 0.12947297 1.3928167 -0.37659239 2.082261 1.7056686 0
		70 300 0.15108895 1.7069009 -0.84571914 2.5518169 1.7060978 0
		80 300 0.17378163 15.358343 -3.368063 22.960722 19.592659 0
		90 300 0.19809985 42.280432 -2.1623864 63.209247 61.04686 0
		100 300 0.22268319 41.48079 -0.89904529 62.013782 61.114736 0
		Loop time of 0.222696 on 2 procs for 100 steps with 300 atoms

		Performance: 193986.156 tau/day, 449.042 timesteps/s
		98.4% CPU use with 2 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 1.1683e-05 \| 1.5378e-05 \| 1.9073e-05 \| 0.0 \| 0.01
		Kspace \| 0.21627 \| 0.2168 \| 0.21734 \| 0.1 \| 97.35
		Neigh \| 0.0016344 \| 0.0021609 \| 0.0026875 \| 1.1 \| 0.97
		Comm \| 0.0022857 \| 0.0023286 \| 0.0023715 \| 0.1 \| 1.05
		Output \| 0.00015521 \| 0.00019228 \| 0.00022936 \| 0.0 \| 0.09
		Modify \| 0.00052834 \| 0.00054049 \| 0.00055265 \| 0.0 \| 0.24
		Other \| \| 0.0006541 \| \| \| 0.29

		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

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