reran examples (4ef63fee) · Commits · 郑智淋 / lammps

examples/USER/uef/npt_biaxial/log.30Jul16.npt_biaxial.g++.1→examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.1

+21 −13

Original line number	Diff line number	Diff line
		LAMMPS (30 Jul 2016)
		LAMMPS (22 Sep 2017)
		# biaxial NPT deformation of WCA fluid

		units lj
		@@ -38,14 +38,19 @@ thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3]
		thermo 50
		run 10000
		Neighbor list info ...
		1 neighbor list requests
		update every 1 steps, delay 0 steps, check yes
		max neighbors/atom: 2000, page size: 100000
		master list distance cutoff = 1.62256
		ghost atom cutoff = 1.62256
		binsize = 0.811281 -> bins = 11 11 11
		Memory usage per processor = 2.40217 Mbytes
		Step 1_press[ 1_press[ 1_press[
		binsize = 0.811281, bins = 11 11 11
		1 neighbor lists, perpetual/occasional/extra = 1 0 0
		(1) pair lj/cut, perpetual
		attributes: half, newton on
		pair build: half/bin/newton/tri
		stencil: half/bin/3d/newton/tri
		bin: standard
		Per MPI rank memory allocation (min/avg/max) = 2.742 \| 2.742 \| 2.742 Mbytes
		Step c_1_press[1] c_1_press[2] c_1_press[3]
		0 6.3937851 7.0436438 6.4461087
		50 7.9020345 7.303289 14.733929
		100 8.3214325 8.385843 13.166247
		@@ -247,20 +252,20 @@ Step 1_press[ 1_press[ 1_press[
		9900 5.0133498 4.7456254 9.4572653
		9950 5.3318846 4.6643122 10.096292
		10000 5.2227687 4.8924305 9.5894615
		Loop time of 4.42114 on 1 procs for 10000 steps with 500 atoms
		Loop time of 4.5628 on 1 procs for 10000 steps with 500 atoms

		Performance: 977122.661 tau/day, 2261.858 timesteps/s
		Performance: 946786.828 tau/day, 2191.636 timesteps/s
		99.9% CPU use with 1 MPI tasks x no OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 0.72321 \| 0.72321 \| 0.72321 \| 0.0 \| 16.36
		Neigh \| 2.6161 \| 2.6161 \| 2.6161 \| 0.0 \| 59.17
		Comm \| 0.30217 \| 0.30217 \| 0.30217 \| 0.0 \| 6.83
		Output \| 0.0034378 \| 0.0034378 \| 0.0034378 \| 0.0 \| 0.08
		Modify \| 0.67004 \| 0.67004 \| 0.67004 \| 0.0 \| 15.16
		Other \| \| 0.1062 \| \| \| 2.40
		Pair \| 0.70711 \| 0.70711 \| 0.70711 \| 0.0 \| 15.50
		Neigh \| 2.7689 \| 2.7689 \| 2.7689 \| 0.0 \| 60.69
		Comm \| 0.30715 \| 0.30715 \| 0.30715 \| 0.0 \| 6.73
		Output \| 0.0036616 \| 0.0036616 \| 0.0036616 \| 0.0 \| 0.08
		Modify \| 0.67113 \| 0.67113 \| 0.67113 \| 0.0 \| 14.71
		Other \| \| 0.1048 \| \| \| 2.30

		Nlocal: 500 ave 500 max 500 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		@@ -273,4 +278,7 @@ Total # of neighbors = 3340
		Ave neighs/atom = 6.68
		Neighbor list builds = 4580
		Dangerous builds = 0

		Please see the log.cite file for references relevant to this simulation

		Total wall time: 0:00:04

examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.4

0 → 100644

+284 −0

Original line number	Diff line number	Diff line
		LAMMPS (22 Sep 2017)
		# biaxial NPT deformation of WCA fluid

		units lj
		atom_style atomic


		pair_style lj/cut 1.122562
		read_data data.wca
		orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
		1 by 2 by 2 MPI processor grid
		reading atoms ...
		500 atoms
		reading velocities ...
		500 velocities
		pair_coeff 1 1 1.0 1.0
		pair_modify shift yes

		neighbor 0.5 bin
		neigh_modify delay 0

		change_box all triclinic
		triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0)

		# these commads show the different methods that may be used to impose
		# a constant stress through isotropic or anisotropic coupling
		fix 1 all npt/uef temp 0.722 0.722 0.5 iso 10 10 5 erate 0.5 0.5 ext z
		#fix 1 all npt/uef temp 0.722 0.722 0.5 z 10 10 5 erate 0.5 0.5 ext xyz

		fix 2 all momentum 100 linear 1 1 1

		#dump 1 all atom 25 dump.lammpstrj

		#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs

		thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3]

		thermo 50
		run 10000
		Neighbor list info ...
		update every 1 steps, delay 0 steps, check yes
		max neighbors/atom: 2000, page size: 100000
		master list distance cutoff = 1.62256
		ghost atom cutoff = 1.62256
		binsize = 0.811281, bins = 11 11 11
		1 neighbor lists, perpetual/occasional/extra = 1 0 0
		(1) pair lj/cut, perpetual
		attributes: half, newton on
		pair build: half/bin/newton/tri
		stencil: half/bin/3d/newton/tri
		bin: standard
		Per MPI rank memory allocation (min/avg/max) = 2.71 \| 2.71 \| 2.71 Mbytes
		Step c_1_press[1] c_1_press[2] c_1_press[3]
		0 6.3937851 7.0436438 6.4461087
		50 7.9020345 7.303289 14.733929
		100 8.3214325 8.385843 13.166247
		150 5.7168419 5.6083988 9.7224198
		200 3.8875348 4.0840705 7.9912973
		250 4.2933724 4.2410519 7.7200953
		300 4.5452314 4.2434949 8.6709832
		350 5.446489 5.6166962 11.300536
		400 6.0682558 5.7787878 12.106852
		450 5.3884296 5.5066688 9.9100012
		500 4.8046418 4.7115986 9.9769201
		550 4.9043933 4.6240966 9.319336
		600 4.6843238 4.9571246 9.5325487
		650 5.1952989 5.195648 9.6187047
		700 5.4163364 5.2938289 10.136655
		750 5.6723178 5.0670261 11.415221
		800 5.9379901 5.6402916 10.815209
		850 5.0695389 5.3021432 10.742859
		900 4.6498961 4.7111912 9.8453525
		950 4.4811637 5.1701321 9.4217645
		1000 4.750149 4.2420768 9.3510788
		1050 4.5973376 5.2046787 9.8633025
		1100 4.7879516 4.9051338 9.8658577
		1150 5.0528775 5.5048673 10.110905
		1200 4.992684 5.2482046 9.9610521
		1250 4.8475843 4.8499105 9.575365
		1300 5.2930179 5.0593567 10.869332
		1350 5.4722311 5.0830422 10.69342
		1400 4.8165864 4.9851485 10.042141
		1450 4.6276548 4.5643142 9.2306057
		1500 5.0197119 4.5470582 8.7204541
		1550 4.878215 5.158312 10.264148
		1600 5.4917782 5.3121766 10.273923
		1650 5.4381825 5.1698438 9.9823968
		1700 4.9206398 5.2852701 9.5806048
		1750 4.9226742 4.7164231 8.932911
		1800 4.9733613 4.8776709 9.6638069
		1850 5.1327098 4.8503755 10.170281
		1900 5.9114024 6.0045781 10.515973
		1950 5.2332897 5.7899133 10.436353
		2000 5.286098 5.3874673 10.124669
		2050 5.0167541 5.490974 9.6476751
		2100 5.3933017 5.372036 9.7187857
		2150 4.8288683 4.7937794 9.2252452
		2200 5.0760371 4.8515447 9.8373704
		2250 5.5626387 5.5509581 10.274505
		2300 5.1009883 4.9400598 10.300516
		2350 5.3148808 5.4689154 9.9240269
		2400 4.8720251 4.9341152 10.32893
		2450 5.1964062 5.394913 9.6729737
		2500 4.9715986 5.1500527 10.925999
		2550 5.1240848 4.3358732 9.9783677
		2600 4.7387276 4.3732544 9.4545219
		2650 4.6787161 4.7001729 9.4697272
		2700 5.5549736 5.4437977 10.581898
		2750 5.523176 5.0416156 10.338311
		2800 5.3864512 5.439205 10.079435
		2850 5.5675261 5.2310133 10.524415
		2900 5.2628013 5.3641439 10.160587
		2950 4.7300407 4.6838026 8.9617691
		3000 5.1744361 4.5005726 10.487918
		3050 5.2239211 5.3030573 10.376913
		3100 5.1016236 5.0700451 9.4697833
		3150 5.0661402 5.142376 9.5591223
		3200 5.397775 4.9229072 10.389504
		3250 5.5515257 5.2365437 10.265586
		3300 5.844715 5.2552463 10.065811
		3350 4.888658 5.0636003 10.129015
		3400 4.55264 5.0703435 8.7178922
		3450 4.992088 5.2487278 10.087295
		3500 5.3469913 4.785277 9.8944509
		3550 5.217282 5.3011196 9.6306807
		3600 5.8928519 4.9717327 10.897022
		3650 6.0118006 5.9046823 11.2352
		3700 5.0667885 5.2572827 10.266895
		3750 4.8133435 4.8991016 9.4760522
		3800 4.5125756 4.8295067 9.0226716
		3850 4.4651224 4.678168 8.7474636
		3900 4.9811965 4.687682 9.0547397
		3950 5.2387906 5.4772104 10.416997
		4000 5.3576384 5.896421 10.524538
		4050 5.8265842 5.7449599 10.527804
		4100 5.2276111 5.1866643 10.1139
		4150 5.2739201 4.8869905 9.5700647
		4200 4.7943987 4.4305245 8.8436208
		4250 4.9285996 4.9591754 10.121985
		4300 5.5289613 6.0688348 10.898698
		4350 5.6673111 5.3636174 10.569902
		4400 4.7882862 5.3060196 10.050009
		4450 5.1309456 4.9776646 9.8804906
		4500 5.0629205 4.7277565 8.7584435
		4550 5.1009496 4.8110658 9.4666416
		4600 5.5858872 5.4123191 12.263621
		4650 5.5585654 5.8537188 10.258869
		4700 4.8064416 5.060519 10.153314
		4750 4.7181218 5.0631685 9.3624778
		4800 4.871496 4.8872111 9.7435175
		4850 4.8297469 4.6464864 9.6852358
		4900 5.5682142 5.5530971 10.073983
		4950 5.1322491 5.3402989 10.283117
		5000 5.4516954 5.6198027 11.223665
		5050 5.1488128 5.1092478 10.375804
		5100 4.4000207 4.7355267 9.5152048
		5150 4.6501804 5.0426405 9.5383808
		5200 4.8589325 4.9719089 8.8114996
		5250 5.0343815 4.8677968 10.967149
		5300 5.6710156 5.5661349 11.436985
		5350 5.2243912 5.101865 9.9427717
		5400 4.3337053 4.6325695 9.6917273
		5450 4.6217314 5.0129144 9.1988349
		5500 5.1014594 4.7848497 10.516995
		5550 5.0465061 4.9173385 9.3561229
		5600 4.8643636 4.860697 10.428496
		5650 5.6536439 5.4434563 10.014098
		5700 4.9734376 4.7193345 9.5610177
		5750 5.3414745 5.148175 11.048378
		5800 5.4363776 5.0286279 10.85538
		5850 5.1060233 5.1350774 9.3190058
		5900 4.5611096 4.4980661 8.8914749
		5950 4.4264357 4.7757911 8.4601102
		6000 5.059237 5.6791366 10.779186
		6050 5.3216769 5.8043231 10.290497
		6100 5.0261845 5.3700963 10.430661
		6150 5.8132491 5.5245642 10.675176
		6200 5.2346131 5.21174 10.332249
		6250 5.3756188 4.787094 9.7496811
		6300 5.2054751 4.7341501 10.034542
		6350 5.1908834 4.9041004 9.2702025
		6400 4.2876866 4.3860725 9.3793733
		6450 5.1264657 4.8049065 9.9620589
		6500 5.019625 5.4901247 9.821544
		6550 5.3251841 5.3680612 10.021716
		6600 5.2494437 4.8680991 9.5942134
		6650 5.1676116 5.6642827 9.8496995
		6700 5.423067 5.4226985 10.171776
		6750 4.9274053 5.3926204 9.8502911
		6800 4.9887802 5.0472917 10.111779
		6850 4.7201661 4.83946 9.6275293
		6900 4.6270723 4.3137963 9.9911883
		6950 4.7942567 4.8427671 9.6135269
		7000 5.0437851 5.1894655 9.8059441
		7050 5.4225853 5.6730348 10.380611
		7100 5.3526725 5.366095 10.809916
		7150 5.4601926 5.288364 10.565143
		7200 5.1693092 5.2974578 9.849408
		7250 4.636056 4.9049993 8.886325
		7300 4.3959701 4.329844 9.2339636
		7350 4.565932 4.5362817 9.4502211
		7400 4.8815031 5.2467956 9.533884
		7450 5.0423354 5.4958195 10.746164
		7500 5.4986547 5.4120911 10.642538
		7550 4.8194458 4.6515196 9.3519793
		7600 4.3485953 4.9262925 9.2856337
		7650 4.6044397 4.8926749 9.1169078
		7700 4.887369 5.14193 10.058145
		7750 5.5487873 5.5141636 11.432779
		7800 5.4104699 5.5487467 11.192853
		7850 4.854184 5.057851 9.6193733
		7900 4.6510371 4.6445148 9.5905654
		7950 4.9814759 4.7704719 9.4965789
		8000 4.7758292 5.1937876 9.4849264
		8050 4.7782452 4.5663494 9.7289633
		8100 4.8225098 5.3648384 9.5979339
		8150 6.0148826 5.3649476 11.154587
		8200 5.827507 5.5169147 10.572628
		8250 5.0297257 5.1234338 9.3020411
		8300 4.6046603 4.5570973 8.8827391
		8350 5.3644712 5.1981202 10.229824
		8400 5.1883813 5.4376828 9.9731365
		8450 5.3046097 5.7491798 11.164114
		8500 5.2650074 5.1202378 10.749497
		8550 4.7905964 5.2786974 10.550609
		8600 4.617429 4.7393959 9.0461214
		8650 4.6256633 4.5693007 9.3443004
		8700 4.7009411 4.030803 8.9360375
		8750 5.3789708 4.760461 9.8339628
		8800 5.7463414 5.4243514 10.470581
		8850 5.157278 5.5842305 11.486137
		8900 5.0475937 5.1205189 10.086114
		8950 4.5184928 4.7852537 9.5368998
		9000 4.5055459 4.9449201 9.4658539
		9050 5.0035206 4.9128749 9.0698534
		9100 4.821598 4.8336838 9.3036301
		9150 5.4258294 5.6834484 10.695099
		9200 6.3446945 5.3907995 11.225169
		9250 4.8853033 5.4945962 9.8970725
		9300 4.6751599 4.9974483 9.754605
		9350 4.8758504 4.905638 9.4632169
		9400 4.7936798 4.9838949 10.272661
		9450 5.0815525 5.4520368 9.6176533
		9500 5.6312632 5.5596893 10.352406
		9550 5.0373182 5.0675577 10.549761
		9600 4.9424044 4.7441107 9.6055995
		9650 4.4176445 4.6896883 8.9482316
		9700 4.8480419 4.9664903 10.140515
		9750 5.0869492 5.6569476 10.616019
		9800 5.6557237 5.4549563 10.34766
		9850 5.4099086 5.6741059 10.187811
		9900 4.8200517 4.931253 9.0858362
		9950 4.6887887 4.9860091 10.703951
		10000 5.266225 5.2694816 9.5314566
		Loop time of 2.5963 on 4 procs for 10000 steps with 500 atoms

		Performance: 1663904.185 tau/day, 3851.630 timesteps/s
		99.9% CPU use with 4 MPI tasks x no OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 0.28841 \| 0.29049 \| 0.29324 \| 0.3 \| 11.19
		Neigh \| 1.0622 \| 1.078 \| 1.0899 \| 1.0 \| 41.52
		Comm \| 0.55877 \| 0.56907 \| 0.58702 \| 1.4 \| 21.92
		Output \| 0.0028131 \| 0.0034448 \| 0.0052423 \| 1.8 \| 0.13
		Modify \| 0.54339 \| 0.54747 \| 0.54917 \| 0.3 \| 21.09
		Other \| \| 0.1078 \| \| \| 4.15

		Nlocal: 125 ave 128 max 121 min
		Histogram: 1 0 0 0 0 1 0 1 0 1
		Nghost: 453.75 ave 460 max 450 min
		Histogram: 1 0 1 1 0 0 0 0 0 1
		Neighs: 845 ave 874 max 787 min
		Histogram: 1 0 0 0 0 0 0 1 1 1

		Total # of neighbors = 3380
		Ave neighs/atom = 6.76
		Neighbor list builds = 4592
		Dangerous builds = 0

		Please see the log.cite file for references relevant to this simulation

		Total wall time: 0:00:02

examples/USER/uef/npt_biaxial/log.30Jul16.npt_biaxial.g++.4

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examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.1

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Original line number	Diff line number	Diff line
		LAMMPS (22 Sep 2017)
		Total wall time: 0:00:02

examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.4

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