add reference outputs to example input (bfcab685) · Commits · 郑智淋 / lammps

examples/gjf/log.15Oct19.gjf.vfull.g++.1

0 → 100644

+125 −0

Original line number	Diff line number	Diff line
		LAMMPS (19 Sep 2019)
		using 1 OpenMP thread(s) per MPI task
		# GJF-2GJ thermostat

		units metal
		atom_style full

		boundary p p p
		read_data argon.lmp
		orthogonal box = (0 0 0) to (32.146 32.146 32.146)
		1 by 1 by 1 MPI processor grid
		reading atoms ...
		864 atoms
		0 = max # of 1-2 neighbors
		0 = max # of 1-3 neighbors
		0 = max # of 1-4 neighbors
		1 = max # of special neighbors
		special bonds CPU = 0.000150019 secs
		read_data CPU = 0.001946 secs

		include ff-argon.lmp
		#############################
		#Atoms types - mass - charge#
		#############################
		#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#

		variable Ar equal 1

		#############
		#Atom Masses#
		#############

		mass ${Ar} 39.903
		mass 1 39.903

		###########################
		#Pair Potentials - Tersoff#
		###########################

		pair_style lj/cubic
		pair_coeff * * 0.0102701 3.42


		velocity all create 10 2357 mom yes dist gaussian

		neighbor 1 bin

		timestep 0.1

		fix lang all langevin 10 10 1 26488 gjf vfull
		fix nve all nve

		thermo 200
		run 5000
		Neighbor list info ...
		update every 1 steps, delay 10 steps, check yes
		max neighbors/atom: 2000, page size: 100000
		master list distance cutoff = 6.94072
		ghost atom cutoff = 6.94072
		binsize = 3.47036, bins = 10 10 10
		1 neighbor lists, perpetual/occasional/extra = 1 0 0
		(1) pair lj/cubic, perpetual
		attributes: half, newton on
		pair build: half/bin/newton
		stencil: half/bin/3d/newton
		bin: standard
		Per MPI rank memory allocation (min/avg/max) = 6.875 \| 6.875 \| 6.875 Mbytes
		Step Temp E_pair E_mol TotEng Press
		0 11.080223 -56.207655 0 -54.97164 37.215524
		200 8.2588471 -55.073602 0 -54.152316 339.80416
		400 8.1427292 -55.072244 0 -54.16391 338.91883
		600 8.7595618 -55.066739 0 -54.089596 344.25426
		800 8.550633 -55.148315 0 -54.194479 318.9385
		1000 8.5394337 -55.125709 0 -54.173122 326.59471
		1200 8.565973 -55.114892 0 -54.159345 328.5193
		1400 8.2092914 -55.109233 0 -54.193475 329.56161
		1600 8.209495 -55.138161 0 -54.22238 321.39971
		1800 8.4039924 -55.13355 0 -54.196072 322.64214
		2000 8.4548937 -55.062994 0 -54.119838 343.29888
		2200 8.3775139 -55.13364 0 -54.199116 323.63744
		2400 8.537332 -55.163702 0 -54.21135 315.62864
		2600 8.672488 -55.112054 0 -54.144625 330.1106
		2800 8.3000218 -55.147275 0 -54.221396 318.73112
		3000 8.3552421 -55.135164 0 -54.203124 323.53075
		3200 8.4126798 -55.135753 0 -54.197306 321.48817
		3400 8.4986413 -55.135408 0 -54.187372 323.42951
		3600 8.38431 -55.103932 0 -54.16865 330.68929
		3800 8.8262454 -55.103648 0 -54.119067 332.97779
		4000 7.9658136 -55.120402 0 -54.231803 324.9595
		4200 8.2265544 -55.129011 0 -54.211327 323.87069
		4400 8.1253738 -55.153089 0 -54.246691 316.304
		4600 8.2010823 -55.124053 0 -54.20921 325.98402
		4800 8.5512149 -55.075877 0 -54.121976 338.30137
		5000 8.4737659 -55.158604 0 -54.213343 316.22418
		Loop time of 2.73236 on 1 procs for 5000 steps with 864 atoms

		Performance: 15810.507 ns/day, 0.002 hours/ns, 1829.920 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 \| 1.4262 \| 1.4262 \| 1.4262 \| 0.0 \| 52.20
		Bond \| 0.00042836 \| 0.00042836 \| 0.00042836 \| 0.0 \| 0.02
		Neigh \| 0.12819 \| 0.12819 \| 0.12819 \| 0.0 \| 4.69
		Comm \| 0.058611 \| 0.058611 \| 0.058611 \| 0.0 \| 2.15
		Output \| 0.00047283 \| 0.00047283 \| 0.00047283 \| 0.0 \| 0.02
		Modify \| 1.0924 \| 1.0924 \| 1.0924 \| 0.0 \| 39.98
		Other \| \| 0.02605 \| \| \| 0.95

		Nlocal: 864 ave 864 max 864 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 1593 ave 1593 max 1593 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 18143 ave 18143 max 18143 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 18143
		Ave neighs/atom = 20.9988
		Ave special neighs/atom = 0
		Neighbor list builds = 158
		Dangerous builds = 5


		Total wall time: 0:00:02

examples/gjf/log.15Oct19.gjf.vfull.g++.4

0 → 100644

+125 −0

Original line number	Diff line number	Diff line
		LAMMPS (19 Sep 2019)
		using 1 OpenMP thread(s) per MPI task
		# GJF-2GJ thermostat

		units metal
		atom_style full

		boundary p p p
		read_data argon.lmp
		orthogonal box = (0 0 0) to (32.146 32.146 32.146)
		1 by 2 by 2 MPI processor grid
		reading atoms ...
		864 atoms
		0 = max # of 1-2 neighbors
		0 = max # of 1-3 neighbors
		0 = max # of 1-4 neighbors
		1 = max # of special neighbors
		special bonds CPU = 0.000556268 secs
		read_data CPU = 0.003817 secs

		include ff-argon.lmp
		#############################
		#Atoms types - mass - charge#
		#############################
		#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#

		variable Ar equal 1

		#############
		#Atom Masses#
		#############

		mass ${Ar} 39.903
		mass 1 39.903

		###########################
		#Pair Potentials - Tersoff#
		###########################

		pair_style lj/cubic
		pair_coeff * * 0.0102701 3.42


		velocity all create 10 2357 mom yes dist gaussian

		neighbor 1 bin

		timestep 0.1

		fix lang all langevin 10 10 1 26488 gjf vfull
		fix nve all nve

		thermo 200
		run 5000
		Neighbor list info ...
		update every 1 steps, delay 10 steps, check yes
		max neighbors/atom: 2000, page size: 100000
		master list distance cutoff = 6.94072
		ghost atom cutoff = 6.94072
		binsize = 3.47036, bins = 10 10 10
		1 neighbor lists, perpetual/occasional/extra = 1 0 0
		(1) pair lj/cubic, perpetual
		attributes: half, newton on
		pair build: half/bin/newton
		stencil: half/bin/3d/newton
		bin: standard
		Per MPI rank memory allocation (min/avg/max) = 6.808 \| 6.808 \| 6.808 Mbytes
		Step Temp E_pair E_mol TotEng Press
		0 11.080228 -56.207655 0 -54.971639 37.215541
		200 8.4818184 -55.127334 0 -54.181174 324.96159
		400 8.5960916 -55.09236 0 -54.133453 334.83136
		600 8.1607556 -55.073136 0 -54.162791 339.035
		800 8.8350489 -55.133382 0 -54.147819 324.48149
		1000 8.5692704 -55.118463 0 -54.162548 327.26328
		1200 8.4174147 -55.126297 0 -54.187322 324.4248
		1400 8.6362603 -55.123075 0 -54.159688 326.7798
		1600 8.222512 -55.153799 0 -54.236565 317.8147
		1800 8.324523 -55.116698 0 -54.188085 327.35373
		2000 7.9615959 -55.155825 0 -54.267697 315.37215
		2200 8.495968 -55.083943 0 -54.136205 336.67775
		2400 7.7926986 -55.044816 0 -54.175529 344.87758
		2600 8.1551351 -55.069404 0 -54.159687 339.60901
		2800 8.2593599 -55.084151 0 -54.162807 336.54935
		3000 8.2860869 -55.110296 0 -54.185971 328.99074
		3200 8.4074534 -55.123576 0 -54.185712 326.06823
		3400 8.6694364 -55.128925 0 -54.161836 324.67512
		3600 8.5718984 -55.129861 0 -54.173653 325.20586
		3800 8.508102 -55.099093 0 -54.150001 333.91437
		4000 8.2966658 -55.117782 0 -54.192276 327.13516
		4200 8.7641728 -55.135792 0 -54.158136 324.00844
		4400 8.8827909 -55.096369 0 -54.10548 335.08467
		4600 8.7666577 -55.127213 0 -54.149279 326.15539
		4800 8.6670762 -55.163395 0 -54.19657 316.48383
		5000 8.1893094 -55.073756 0 -54.160226 337.95271
		Loop time of 0.870594 on 4 procs for 5000 steps with 864 atoms

		Performance: 49621.267 ns/day, 0.000 hours/ns, 5743.202 timesteps/s
		96.5% CPU use with 4 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 0.33582 \| 0.35125 \| 0.3724 \| 2.3 \| 40.35
		Bond \| 0.00030267 \| 0.00031316 \| 0.00033538 \| 0.0 \| 0.04
		Neigh \| 0.034246 \| 0.03479 \| 0.035904 \| 0.4 \| 4.00
		Comm \| 0.15068 \| 0.17419 \| 0.19191 \| 3.6 \| 20.01
		Output \| 0.00044776 \| 0.00054703 \| 0.00083177 \| 0.0 \| 0.06
		Modify \| 0.27679 \| 0.28079 \| 0.28849 \| 0.9 \| 32.25
		Other \| \| 0.02871 \| \| \| 3.30

		Nlocal: 216 ave 216 max 216 min
		Histogram: 4 0 0 0 0 0 0 0 0 0
		Nghost: 888.75 ave 899 max 876 min
		Histogram: 1 0 1 0 0 0 0 0 0 2
		Neighs: 4536 ave 4737 max 4335 min
		Histogram: 2 0 0 0 0 0 0 0 0 2

		Total # of neighbors = 18144
		Ave neighs/atom = 21
		Ave special neighs/atom = 0
		Neighbor list builds = 178
		Dangerous builds = 11


		Total wall time: 0:00:00

examples/gjf/log.15Oct19.gjf.vhalf.g++.1

0 → 100644

+125 −0

Original line number	Diff line number	Diff line
		LAMMPS (19 Sep 2019)
		using 1 OpenMP thread(s) per MPI task
		# GJF-2GJ thermostat

		units metal
		atom_style full

		boundary p p p
		read_data argon.lmp
		orthogonal box = (0 0 0) to (32.146 32.146 32.146)
		1 by 1 by 1 MPI processor grid
		reading atoms ...
		864 atoms
		0 = max # of 1-2 neighbors
		0 = max # of 1-3 neighbors
		0 = max # of 1-4 neighbors
		1 = max # of special neighbors
		special bonds CPU = 0.000147804 secs
		read_data CPU = 0.00194898 secs

		include ff-argon.lmp
		#############################
		#Atoms types - mass - charge#
		#############################
		#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#

		variable Ar equal 1

		#############
		#Atom Masses#
		#############

		mass ${Ar} 39.903
		mass 1 39.903

		###########################
		#Pair Potentials - Tersoff#
		###########################

		pair_style lj/cubic
		pair_coeff * * 0.0102701 3.42


		velocity all create 10 2357 mom yes dist gaussian

		neighbor 1 bin

		timestep 0.1

		fix lang all langevin 10 10 1 26488 gjf vhalf
		fix nve all nve

		thermo 200
		run 5000
		Neighbor list info ...
		update every 1 steps, delay 10 steps, check yes
		max neighbors/atom: 2000, page size: 100000
		master list distance cutoff = 6.94072
		ghost atom cutoff = 6.94072
		binsize = 3.47036, bins = 10 10 10
		1 neighbor lists, perpetual/occasional/extra = 1 0 0
		(1) pair lj/cubic, perpetual
		attributes: half, newton on
		pair build: half/bin/newton
		stencil: half/bin/3d/newton
		bin: standard
		Per MPI rank memory allocation (min/avg/max) = 6.5 \| 6.5 \| 6.5 Mbytes
		Step Temp E_pair E_mol TotEng Press
		0 11.080223 -56.207655 0 -54.97164 37.215524
		200 9.8808568 -55.073602 0 -53.971378 345.62207
		400 9.8712816 -55.072244 0 -53.971088 345.11889
		600 10.528988 -55.066739 0 -53.892214 350.60093
		800 10.167171 -55.148315 0 -54.014152 324.73679
		1000 10.029026 -55.125709 0 -54.006956 331.93766
		1200 10.194424 -55.114892 0 -53.977688 334.36032
		1400 9.3473846 -55.109233 0 -54.066518 333.64378
		1600 9.7774071 -55.138161 0 -54.047477 327.02358
		1800 9.9814275 -55.13355 0 -54.020107 328.30017
		2000 10.2515 -55.062994 0 -53.919424 349.74304
		2200 9.8126922 -55.13364 0 -54.039019 328.78521
		2400 10.044314 -55.163702 0 -54.043244 321.03397
		2600 10.543316 -55.112054 0 -53.935932 336.82099
		2800 9.7874375 -55.147275 0 -54.055472 324.06626
		3000 9.7703821 -55.135164 0 -54.045263 328.60665
		3200 10.141958 -55.135753 0 -54.004402 327.69084
		3400 10.160576 -55.135408 0 -54.00198 329.39063
		3600 10.044652 -55.103932 0 -53.983436 336.64469
		3800 10.662403 -55.103648 0 -53.914241 339.56382
		4000 9.2921047 -55.120402 0 -54.083853 329.71671
		4200 9.8744553 -55.129011 0 -54.027501 329.78147
		4400 9.4085964 -55.153089 0 -54.103546 320.90673
		4600 9.5463801 -55.124053 0 -54.05914 330.80941
		4800 10.223884 -55.075877 0 -53.935387 344.30099
		5000 9.6243338 -55.158604 0 -54.084996 320.3511
		Loop time of 2.29551 on 1 procs for 5000 steps with 864 atoms

		Performance: 18819.358 ns/day, 0.001 hours/ns, 2178.166 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 \| 1.4393 \| 1.4393 \| 1.4393 \| 0.0 \| 62.70
		Bond \| 0.0004441 \| 0.0004441 \| 0.0004441 \| 0.0 \| 0.02
		Neigh \| 0.12136 \| 0.12136 \| 0.12136 \| 0.0 \| 5.29
		Comm \| 0.059342 \| 0.059342 \| 0.059342 \| 0.0 \| 2.59
		Output \| 0.00046968 \| 0.00046968 \| 0.00046968 \| 0.0 \| 0.02
		Modify \| 0.64937 \| 0.64937 \| 0.64937 \| 0.0 \| 28.29
		Other \| \| 0.02522 \| \| \| 1.10

		Nlocal: 864 ave 864 max 864 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 1593 ave 1593 max 1593 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 18143 ave 18143 max 18143 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 18143
		Ave neighs/atom = 20.9988
		Ave special neighs/atom = 0
		Neighbor list builds = 158
		Dangerous builds = 5


		Total wall time: 0:00:02

examples/gjf/log.15Oct19.gjf.vhalf.g++.4

0 → 100644

+125 −0

Original line number	Diff line number	Diff line
		LAMMPS (19 Sep 2019)
		using 1 OpenMP thread(s) per MPI task
		# GJF-2GJ thermostat

		units metal
		atom_style full

		boundary p p p
		read_data argon.lmp
		orthogonal box = (0 0 0) to (32.146 32.146 32.146)
		1 by 2 by 2 MPI processor grid
		reading atoms ...
		864 atoms
		0 = max # of 1-2 neighbors
		0 = max # of 1-3 neighbors
		0 = max # of 1-4 neighbors
		1 = max # of special neighbors
		special bonds CPU = 0.000315903 secs
		read_data CPU = 0.0653752 secs

		include ff-argon.lmp
		#############################
		#Atoms types - mass - charge#
		#############################
		#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#

		variable Ar equal 1

		#############
		#Atom Masses#
		#############

		mass ${Ar} 39.903
		mass 1 39.903

		###########################
		#Pair Potentials - Tersoff#
		###########################

		pair_style lj/cubic
		pair_coeff * * 0.0102701 3.42


		velocity all create 10 2357 mom yes dist gaussian

		neighbor 1 bin

		timestep 0.1

		fix lang all langevin 10 10 1 26488 gjf vhalf
		fix nve all nve

		thermo 200
		run 5000
		Neighbor list info ...
		update every 1 steps, delay 10 steps, check yes
		max neighbors/atom: 2000, page size: 100000
		master list distance cutoff = 6.94072
		ghost atom cutoff = 6.94072
		binsize = 3.47036, bins = 10 10 10
		1 neighbor lists, perpetual/occasional/extra = 1 0 0
		(1) pair lj/cubic, perpetual
		attributes: half, newton on
		pair build: half/bin/newton
		stencil: half/bin/3d/newton
		bin: standard
		Per MPI rank memory allocation (min/avg/max) = 6.433 \| 6.433 \| 6.433 Mbytes
		Step Temp E_pair E_mol TotEng Press
		0 11.080228 -56.207655 0 -54.971639 37.215541
		200 9.8046716 -55.127334 0 -54.033608 329.70647
		400 10.174622 -55.09236 0 -53.957366 340.49331
		600 9.9812299 -55.073136 0 -53.959714 345.56477
		800 10.512874 -55.133382 0 -53.960655 330.4996
		1000 9.9587885 -55.118463 0 -54.007545 332.24728
		1200 10.236607 -55.126297 0 -53.984388 330.94998
		1400 10.134679 -55.123075 0 -53.992537 332.15441
		1600 9.8934078 -55.153799 0 -54.050174 323.80795
		1800 10.064966 -55.116698 0 -53.993936 333.59644
		2000 9.6736107 -55.155825 0 -54.076719 321.5129
		2200 10.264537 -55.083943 0 -53.938918 343.02135
		2400 9.5640032 -55.044816 0 -53.977937 351.23099
		2600 9.6581077 -55.069404 0 -53.992028 344.99996
		2800 9.9622575 -55.084151 0 -53.972846 342.6574
		3000 9.8724909 -55.110296 0 -54.009005 334.68094
		3200 10.032027 -55.123576 0 -54.004488 331.89534
		3400 10.221132 -55.128925 0 -53.988742 330.24082
		3600 10.085802 -55.129861 0 -54.004774 330.63601
		3800 10.098545 -55.099093 0 -53.972585 339.61905
		4000 10.000257 -55.117782 0 -54.002238 333.24569
		4200 10.20477 -55.135792 0 -53.997435 329.17565
		4400 10.545132 -55.096369 0 -53.920044 341.04725
		4600 10.376108 -55.127213 0 -53.969743 331.92825
		4800 10.247392 -55.163395 0 -54.020283 322.15219
		5000 9.7753102 -55.073756 0 -53.983305 343.64146
		Loop time of 1.19785 on 4 procs for 5000 steps with 864 atoms

		Performance: 36064.674 ns/day, 0.001 hours/ns, 4174.152 timesteps/s
		88.6% CPU use with 4 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 0.36387 \| 0.38652 \| 0.44086 \| 5.1 \| 32.27
		Bond \| 0.00028847 \| 0.00030833 \| 0.000338 \| 0.0 \| 0.03
		Neigh \| 0.033934 \| 0.034959 \| 0.036917 \| 0.6 \| 2.92
		Comm \| 0.39292 \| 0.47821 \| 0.52198 \| 7.3 \| 39.92
		Output \| 0.00050343 \| 0.0012343 \| 0.0023338 \| 1.9 \| 0.10
		Modify \| 0.1605 \| 0.17963 \| 0.19457 \| 2.9 \| 15.00
		Other \| \| 0.117 \| \| \| 9.77

		Nlocal: 216 ave 216 max 216 min
		Histogram: 4 0 0 0 0 0 0 0 0 0
		Nghost: 888.75 ave 899 max 876 min
		Histogram: 1 0 1 0 0 0 0 0 0 2
		Neighs: 4536 ave 4737 max 4335 min
		Histogram: 2 0 0 0 0 0 0 0 0 2

		Total # of neighbors = 18144
		Ave neighs/atom = 21
		Ave special neighs/atom = 0
		Neighbor list builds = 178
		Dangerous builds = 11


		Total wall time: 0:00:01

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