update example logs and inputs (0bc1c3b2) · Commits · 郑智淋 / lammps

examples/USER/mesont/MESONT-TABTP_10_10.xrs

0 → 120000

+1 −0

Original line number	Diff line number	Diff line
		../../../potentials/MESONT-TABTP_10_10.xrs
		No newline at end of file

examples/USER/mesont/in.bundle

+1 −2

Original line number	Diff line number	Diff line
		@@ -8,14 +8,13 @@ neigh_modify every 5 delay 0 check yes

		atom_style mesont
		# cut, path, BendingMode, TPMType
		pair_style mesont/tpm 45.0 ../../../potentials/MESONT-TABTP_10_10.xrs 0 0
		pair_style mesont/tpm 45.0 MESONT-TABTP_10_10.xrs 0 0
		read_data data.bundle
		pair_coeff * *

		velocity all create 6000.0 2019
		timestep 0.005
		fix 1 all nve
		thermo_modify flush yes
		thermo 10
		reset_timestep 0

examples/USER/mesont/in.film

+2 −3

Original line number	Diff line number	Diff line
		@@ -7,14 +7,13 @@ neigh_modify every 5 delay 0 check yes

		atom_style mesont
		# cut, path, BendingMode, TPMType
		pair_style mesont/tpm 30.0 ../../../potentials/MESONT-TABTP_10_10.xrs 1 0
		pair_style mesont/tpm 30.0 MESONT-TABTP_10_10.xrs 1 0
		read_data data.film
		pair_coeff * *

		velocity all create 600.0 2019
		timestep 0.01
		fix 1 all nve
		thermo_modify flush yes
		thermo 10
		reset_timestep 0

		@@ -26,4 +25,4 @@ compute B all property/atom buckling
		thermo_style custom step time temp etotal ke pe c_Es c_Eb c_Et
		#dump out_dump all custom 10 dump.film id type x y z c_Es c_Eb c_Et c_B ix iy iz

		run 10
		run 20

examples/USER/mesont/log.3Mar2020.bundle.g++.1→examples/USER/mesont/log.2Jun2020.bundle.g++.1

+12 −15

Original line number	Diff line number	Diff line
		LAMMPS (3 Mar 2020)
		using 1 OpenMP thread(s) per MPI task
		LAMMPS (5 May 2020)
		processors 1 1 *
		newton on
		units metal
		@@ -11,19 +10,18 @@ neigh_modify every 5 delay 0 check yes

		atom_style mesont
		# cut, path, BendingMode, TPMType
		pair_style mesont/tpm 45.0 ../../../potentials/MESONT-TABTP_10_10.xrs 0 0
		pair_style mesont/tpm 45.0 MESONT-TABTP_10_10.xrs 0 0
		read_data data.bundle
		orthogonal box = (-143.89 -143.89 0) to (143.89 143.89 220)
		1 by 1 by 1 MPI processor grid
		reading atoms ...
		77 atoms
		read_data CPU = 0.025475 secs
		read_data CPU = 0.000613213 secs
		pair_coeff * *

		velocity all create 6000.0 2019
		timestep 0.005
		fix 1 all nve
		thermo_modify flush yes
		thermo 10
		reset_timestep 0

		@@ -33,7 +31,6 @@ compute Et all mesont etube
		compute B all property/atom buckling

		thermo_style custom step time temp etotal ke pe c_Es c_Eb c_Et
		WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:708)
		#dump out_dump all custom 50 dump.bundle id type x y z c_Es c_Eb c_Et c_B ix iy iz

		run 100
		@@ -62,20 +59,20 @@ Step Time Temp TotEng KinEng PotEng c_Es c_Eb c_Et
		80 0.4 3849.9855 -201.8635 37.821376 -239.68487 7.9899173 6.4332848 -254.10807
		90 0.45 3618.1311 -201.85967 35.543692 -237.40336 9.2616931 7.0452637 -253.71032
		100 0.5 2866.2722 -201.85273 28.157602 -230.01033 12.204916 10.284525 -252.49977
		Loop time of 0.457417 on 1 procs for 100 steps with 77 atoms
		Loop time of 0.419735 on 1 procs for 100 steps with 77 atoms

		Performance: 94.443 ns/day, 0.254 hours/ns, 218.619 timesteps/s
		99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
		Performance: 102.922 ns/day, 0.233 hours/ns, 238.245 timesteps/s
		99.8% CPU use with 1 MPI tasks x no OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 0.45698 \| 0.45698 \| 0.45698 \| 0.0 \| 99.90
		Neigh \| 5.6982e-05 \| 5.6982e-05 \| 5.6982e-05 \| 0.0 \| 0.01
		Comm \| 4.4584e-05 \| 4.4584e-05 \| 4.4584e-05 \| 0.0 \| 0.01
		Output \| 0.00019693 \| 0.00019693 \| 0.00019693 \| 0.0 \| 0.04
		Modify \| 7.4863e-05 \| 7.4863e-05 \| 7.4863e-05 \| 0.0 \| 0.02
		Other \| \| 6.318e-05 \| \| \| 0.01
		Pair \| 0.41922 \| 0.41922 \| 0.41922 \| 0.0 \| 99.88
		Neigh \| 5.8174e-05 \| 5.8174e-05 \| 5.8174e-05 \| 0.0 \| 0.01
		Comm \| 7.0333e-05 \| 7.0333e-05 \| 7.0333e-05 \| 0.0 \| 0.02
		Output \| 0.00017667 \| 0.00017667 \| 0.00017667 \| 0.0 \| 0.04
		Modify \| 0.00011945 \| 0.00011945 \| 0.00011945 \| 0.0 \| 0.03
		Other \| \| 8.702e-05 \| \| \| 0.02

		Nlocal: 77 ave 77 max 77 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

examples/USER/mesont/log.2Jun2020.bundle.g++.4

0 → 100644

+90 −0

Original line number	Diff line number	Diff line
		LAMMPS (5 May 2020)
		processors 1 1 *
		newton on
		units metal
		lattice sc 1.0
		Lattice spacing in x,y,z = 1 1 1
		boundary fs fs p
		neighbor 1.0 bin
		neigh_modify every 5 delay 0 check yes

		atom_style mesont
		# cut, path, BendingMode, TPMType
		pair_style mesont/tpm 45.0 MESONT-TABTP_10_10.xrs 0 0
		read_data data.bundle
		orthogonal box = (-143.89 -143.89 0) to (143.89 143.89 220)
		1 by 1 by 4 MPI processor grid
		reading atoms ...
		77 atoms
		read_data CPU = 0.000590563 secs
		pair_coeff * *

		velocity all create 6000.0 2019
		timestep 0.005
		fix 1 all nve
		thermo 10
		reset_timestep 0

		compute Es all mesont estretch
		compute Eb all mesont ebend
		compute Et all mesont etube
		compute B all property/atom buckling

		thermo_style custom step time temp etotal ke pe c_Es c_Eb c_Et
		#dump out_dump all custom 50 dump.bundle id type x y z c_Es c_Eb c_Et c_B ix iy iz

		run 100
		Neighbor list info ...
		update every 5 steps, delay 0 steps, check yes
		max neighbors/atom: 2000, page size: 100000
		master list distance cutoff = 46
		ghost atom cutoff = 46
		binsize = 23, bins = 7 7 10
		1 neighbor lists, perpetual/occasional/extra = 1 0 0
		(1) pair mesont/tpm, perpetual
		attributes: full, newton on, ghost
		pair build: full/bin/ghost
		stencil: full/ghost/bin/3d
		bin: standard
		Per MPI rank memory allocation (min/avg/max) = 4.671 \| 4.671 \| 4.671 Mbytes
		Step Time Temp TotEng KinEng PotEng c_Es c_Eb c_Et
		0 0 6000 -201.86935 58.942626 -260.81198 0 0 -260.81198
		10 0.05 5114.1875 -201.86234 50.240607 -252.10295 4.8334861 2.3998206 -259.33626
		20 0.1 3437.2958 -201.8522 33.767207 -235.61941 11.42384 8.3426957 -255.38594
		30 0.15 2430.6571 -201.85242 23.878219 -225.73064 10.346152 14.72688 -250.80367
		40 0.2 2154.4755 -201.85683 21.165074 -223.0219 6.8146112 18.325709 -248.16222
		50 0.25 2021.7899 -201.85503 19.861601 -221.71663 9.2972022 17.644143 -248.65798
		60 0.3 2234.553 -201.85193 21.951737 -223.80367 13.541921 13.673721 -251.01931
		70 0.35 3099.6503 -201.85721 30.450255 -232.30747 11.833679 9.0583807 -253.19953
		80 0.4 3849.9855 -201.8635 37.821376 -239.68487 7.9899173 6.4332848 -254.10807
		90 0.45 3618.1311 -201.85967 35.543692 -237.40336 9.2616931 7.0452637 -253.71032
		100 0.5 2866.2722 -201.85273 28.157602 -230.01033 12.204916 10.284525 -252.49977
		Loop time of 0.145545 on 4 procs for 100 steps with 77 atoms

		Performance: 296.815 ns/day, 0.081 hours/ns, 687.071 timesteps/s
		95.9% CPU use with 4 MPI tasks x no OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 0.046723 \| 0.097529 \| 0.14388 \| 11.0 \| 67.01
		Neigh \| 2.5511e-05 \| 2.8729e-05 \| 3.171e-05 \| 0.0 \| 0.02
		Comm \| 0.00058556 \| 0.045174 \| 0.098462 \| 16.5 \| 31.04
		Output \| 0.0001483 \| 0.0010182 \| 0.002851 \| 3.5 \| 0.70
		Modify \| 3.8147e-05 \| 4.065e-05 \| 4.4107e-05 \| 0.0 \| 0.03
		Other \| \| 0.001755 \| \| \| 1.21

		Nlocal: 19.25 ave 21 max 16 min
		Histogram: 1 0 0 0 0 0 1 0 0 2
		Nghost: 33.25 ave 40 max 28 min
		Histogram: 2 0 0 0 0 0 0 1 0 1
		Neighs: 0 ave 0 max 0 min
		Histogram: 4 0 0 0 0 0 0 0 0 0
		FullNghs: 555.5 ave 606 max 460 min
		Histogram: 1 0 0 0 0 0 1 0 0 2

		Total # of neighbors = 2222
		Ave neighs/atom = 28.8571
		Neighbor list builds = 1
		Dangerous builds = 0
		Total wall time: 0:00:01

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