update cmap example logfiles (d0a83e9e) · Commits · 郑智淋 / lammps

examples/cmap/log.11Apr17.cmap.g++.1

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Original line number	Diff line number	Diff line
		LAMMPS (31 Mar 2017)
		# Created by charmm2lammps v1.8.2.6 beta on Thu Mar 3 20:56:57 EST 2016

		units real
		neigh_modify delay 2 every 1
		#newton off

		boundary p p p

		atom_style full
		bond_style harmonic
		angle_style charmm
		dihedral_style charmmfsw
		improper_style harmonic

		pair_style lj/charmmfsw/coul/charmmfsh 8 12
		pair_modify mix arithmetic

		fix cmap all cmap charmm22.cmap
		Reading potential file charmm22.cmap with DATE: 2016-09-26
		fix_modify cmap energy yes

		read_data gagg.data fix cmap crossterm CMAP
		orthogonal box = (-34.4147 -36.1348 -39.3491) to (45.5853 43.8652 40.6509)
		1 by 1 by 1 MPI processor grid
		reading atoms ...
		34 atoms
		scanning bonds ...
		4 = max bonds/atom
		scanning angles ...
		6 = max angles/atom
		scanning dihedrals ...
		12 = max dihedrals/atom
		scanning impropers ...
		1 = max impropers/atom
		reading bonds ...
		33 bonds
		reading angles ...
		57 angles
		reading dihedrals ...
		75 dihedrals
		reading impropers ...
		7 impropers
		4 = max # of 1-2 neighbors
		7 = max # of 1-3 neighbors
		13 = max # of 1-4 neighbors
		16 = max # of special neighbors

		special_bonds charmm
		fix 1 all nve

		#fix 1 all nvt temp 300 300 100.0
		#fix 2 all shake 1e-9 500 0 m 1.0

		velocity all create 0.0 12345678 dist uniform

		thermo 1000
		thermo_style custom step ecoul evdwl ebond eangle edihed f_cmap eimp
		timestep 2.0

		run 100000
		Neighbor list info ...
		update every 1 steps, delay 2 steps, check yes
		max neighbors/atom: 2000, page size: 100000
		master list distance cutoff = 14
		ghost atom cutoff = 14
		binsize = 7, bins = 12 12 12
		1 neighbor lists, perpetual/occasional/extra = 1 0 0
		(1) pair lj/charmmfsw/coul/charmmfsh, 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) = 14.96 \| 14.96 \| 14.96 Mbytes
		Step E_coul E_vdwl E_bond E_angle E_dihed f_cmap E_impro
		0 16.287573 -0.85933785 1.2470497 4.8441789 4.5432816 -1.473352 0.10453023
		1000 18.816462 -0.84379243 0.78931817 2.7554247 4.4371421 -2.7762038 0.12697656
		2000 18.091571 -1.045888 0.72306589 3.0951524 4.6725102 -2.3580092 0.22712496
		3000 17.835596 -1.2171641 0.72666403 2.6696491 5.4373798 -2.0737041 0.075101693
		4000 16.211232 -0.42713611 0.99472642 3.8961462 5.2009895 -2.5626866 0.17356243
		5000 17.72183 -0.57081189 0.90733068 3.4376382 4.5457582 -2.3727543 0.12354518
		6000 18.753977 -1.5772499 0.81468321 2.9236782 4.6033216 -2.3380859 0.12835782
		7000 18.186024 -0.84205608 0.58996182 3.0329585 4.7221473 -2.5733243 0.10047631
		8000 18.214306 -1.1360938 0.72597611 3.7493028 4.7319958 -2.8957969 0.2006046
		9000 17.248408 -0.48641993 0.90266229 2.9721743 4.7651056 -2.1473354 0.1302043
		10000 17.760655 -1.2968444 0.92384663 3.7007455 4.7378947 -2.2147779 0.06940579
		11000 17.633929 -0.57368413 0.84872849 3.4277114 4.285393 -2.236944 0.17204973
		12000 18.305835 -1.0675148 0.75879532 2.8853173 4.685027 -2.409087 0.087538866
		13000 17.391558 -0.9975291 0.66671947 3.8065638 5.2285578 -2.4198822 0.06253594
		14000 17.483387 -0.67727643 0.91966477 3.7317031 4.7770445 -2.6080027 0.11487095
		15000 18.131749 -1.1918751 1.0025684 3.1238131 4.789742 -2.2546745 0.13782813
		16000 16.972343 -0.43926531 0.60644597 3.7551592 4.8658618 -2.2627659 0.12353145
		17000 18.080785 -1.2073565 0.7867072 3.5671106 4.43754 -2.5092904 0.17429146
		18000 17.474576 -0.97836065 0.8678524 3.7961537 4.3409032 -1.8922572 0.134048
		19000 17.000911 -1.2286864 0.83615834 3.9322908 4.9319492 -2.3281576 0.056689619
		20000 17.043286 -0.8506561 0.80966589 3.5087339 4.8603878 -2.3365263 0.096794824
		21000 17.314495 -1.1430889 0.95363892 4.2446032 4.2756745 -2.1829483 0.17119518
		22000 18.954881 -0.998673 0.58688334 2.71536 4.6634319 -2.6862804 0.20328442
		23000 17.160427 -0.97803282 0.86894041 4.0897736 4.3146238 -2.1962289 0.075339092
		24000 17.602026 -1.0833323 0.94888776 3.7341878 4.3084335 -2.1640414 0.081493681
		25000 17.845584 -1.3432612 0.93497086 3.8911043 4.468032 -2.3475883 0.093204333
		26000 17.833261 -1.1020534 0.77931087 3.7628141 4.512381 -2.3134761 0.15568465
		27000 17.68607 -1.3222026 1.1985872 3.5817624 4.6360755 -2.3492774 0.08427906
		28000 18.326649 -1.2669291 0.74809075 3.2624429 4.4698564 -2.3679076 0.14677293
		29000 17.720933 -1.0773886 0.83099482 3.7652834 4.6584594 -2.8255303 0.23092596
		30000 18.201999 -1.0168706 1.0637455 3.453095 4.3738593 -2.8063214 0.18658217
		31000 17.823502 -1.2685768 0.84805585 3.8600661 4.2195821 -2.1169716 0.12517101
		32000 16.883133 -0.62062648 0.84434922 3.5042683 5.1264906 -2.2674699 0.030138165
		33000 17.805715 -1.679553 1.2430372 4.314677 4.2523894 -2.3008321 0.18591872
		34000 16.723767 -0.54189072 1.1282827 3.8542159 4.3026559 -2.2186336 0.05392425
		35000 17.976909 -0.72092075 0.5876319 2.9726396 5.0881439 -2.491692 0.17356291
		36000 18.782492 -1.514246 0.63237955 3.2777164 4.6077164 -2.502574 0.082537318
		37000 17.247716 -0.6344626 0.79885976 3.452491 4.7618281 -2.3902444 0.11450271
		38000 17.996494 -1.6712877 1.0111769 4.1689136 4.46963 -2.4076725 0.11875756
		39000 17.586857 -0.74508086 0.95970486 3.7395038 4.6011357 -2.9854953 0.30143284
		40000 17.494879 -0.30772446 0.72047991 3.2604877 4.7283734 -2.3812495 0.16399034
		41000 15.855772 -0.49642605 0.82496448 4.5139653 4.76884 -2.214141 0.10899661
		42000 17.898568 -1.3078863 1.1505144 4.0429873 4.3889581 -2.8696559 0.23336417
		43000 19.014372 -1.6325979 1.1553166 3.5660772 4.4047997 -2.9302044 0.13672127
		44000 18.250782 -0.97211613 0.72714301 3.2258362 4.7257298 -2.5533613 0.11968073
		45000 17.335174 0.24746331 1.0415866 3.3220992 4.5251095 -3.0415216 0.24453084
		46000 17.72846 -0.9541418 0.88153841 3.7893452 4.5251883 -2.4003613 0.051809816
		47000 18.226762 -0.67057787 0.84352989 3.0609522 4.5449078 -2.4694254 0.073703949
		48000 17.838074 -0.88768441 1.3812262 3.5890492 4.5827868 -3.0137515 0.21417113
		49000 17.973733 -0.75118705 0.69667886 3.3989025 4.7058886 -2.8243945 0.26665792
		50000 17.461583 -0.65040016 0.68943524 2.9374743 5.6971777 -2.4438011 0.1697603
		51000 16.79766 -0.010684434 0.89795555 3.959039 4.56763 -2.5101098 0.15048853
		52000 17.566543 -0.7262764 0.74354418 3.3423185 4.8426523 -2.4187649 0.16908776
		53000 17.964274 -0.9270914 1.065952 3.0397181 4.4682262 -2.2179503 0.07873406
		54000 17.941256 -0.5807578 0.76516121 3.7262371 4.6975126 -3.179899 0.24433708
		55000 17.079478 -0.48559832 0.95364453 3.0414645 5.2811414 -2.7064882 0.30102814
		56000 17.632179 -0.75403299 0.97577942 3.3672363 4.4851336 -2.3683659 0.051117638
		57000 16.17128 -0.44699325 0.76341543 4.267716 5.0881056 -2.4122329 0.16671692
		58000 16.899276 -0.76481024 1.0400825 3.973493 4.8823309 -2.4270284 0.048716383
		59000 18.145412 -0.84968335 0.71698306 3.2024358 4.6115739 -2.2520353 0.19466966
		60000 17.578258 -1.0067331 0.72822527 3.5375208 4.9110255 -2.2319607 0.11922362
		61000 17.434762 -1.0244393 0.90593099 3.8446915 4.8571191 -2.6228357 0.23259208
		62000 17.580489 -1.1135917 0.79577432 3.7043524 4.6058114 -2.351492 0.042904152
		63000 18.207335 -1.1512268 0.82684507 3.4114738 4.351069 -2.1878441 0.082922105
		64000 18.333083 -1.1182287 0.74058959 3.6905164 4.3226172 -2.7110393 0.14721704
		65000 16.271579 -0.7122151 1.0200168 4.6983643 4.3681131 -2.194921 0.12831024
		66000 17.316444 -0.5729385 0.85254108 3.5769963 4.5526705 -2.3321328 0.040452643
		67000 17.19011 -0.8814312 1.1381258 3.8605789 4.4183813 -2.299607 0.091527355
		68000 18.223367 -1.362189 0.74472056 3.259165 4.486512 -2.2181134 0.048952796
		69000 17.646348 -0.91647162 0.73990335 3.9313692 5.2663097 -3.3816778 0.27769877
		70000 18.173493 -1.3107718 0.96484426 3.219728 4.5045124 -2.3349534 0.082327407
		71000 17.0627 -0.58509083 0.85964129 3.8490884 4.437895 -2.1673348 0.24151404
		72000 17.809764 -0.35128902 0.65479258 3.3945008 4.6160508 -2.5486166 0.10829531
		73000 18.27769 -1.0739758 0.80890957 3.6070901 4.6256762 -2.4576547 0.080025736
		74000 18.109437 -1.0691837 0.66679323 3.5923203 4.4825716 -2.5048169 0.21372319
		75000 17.914569 -1.3500765 1.2993494 3.362421 4.4160377 -2.1278163 0.19397641
		76000 16.563928 -0.16539261 1.0067302 3.5742755 4.8581915 -2.1362429 0.059822408
		77000 18.130477 -0.38361279 0.43406954 3.4725995 4.7005855 -2.8836242 0.11958174
		78000 16.746204 -1.1732959 0.7455507 3.6296638 5.6344113 -2.459208 0.16099803
		79000 18.243999 -1.5850155 1.0108545 3.4727867 4.3367411 -2.316686 0.070480814
		80000 16.960715 -0.84100929 0.91604996 3.862215 4.780949 -2.3711596 0.073916605
		81000 17.697722 -1.1126605 0.952804 3.7114455 4.4216316 -2.2770085 0.091372066
		82000 17.835901 -1.3091474 0.71867629 3.8168122 5.0150205 -2.4730634 0.062592852
		83000 19.168418 -1.476938 0.75592316 3.2304519 4.3946471 -2.2991395 0.13083324
		84000 17.945778 -1.5223622 1.0859941 3.4334011 5.0286682 -2.7550892 0.2476269
		85000 17.950251 -0.85843846 0.86888218 3.3101287 4.5511879 -2.3640013 0.12080834
		86000 17.480699 -0.97493649 0.85049761 3.4973085 4.6344922 -2.343121 0.2009677
		87000 17.980244 -1.114983 0.88796989 3.4113329 4.3535853 -2.2535412 0.14494917
		88000 18.023866 -1.226683 0.62339706 3.7649269 4.5923973 -2.3923523 0.10464375
		89000 16.362829 -0.311462 1.0265375 4.0101723 4.4184777 -2.0314129 0.056570704
		90000 17.533149 -0.41526788 1.0362029 3.4247412 4.2734431 -2.4776658 0.16960663
		91000 17.719099 -1.1956801 1.0069945 3.2380672 4.8982805 -2.2154906 0.12950936
		92000 17.762654 -1.170027 0.95814525 3.5217717 4.5405343 -2.5983677 0.15037754
		93000 17.393958 -0.45641026 0.6579069 3.6002204 4.5942053 -2.5559641 0.12026544
		94000 16.8182 -0.92962066 0.86801362 4.2914398 4.659848 -2.5251987 0.18000415
		95000 17.642086 -0.7994896 0.7003756 3.8036697 4.5252487 -2.4166307 0.15686517
		96000 18.114292 -1.5102104 1.2635908 3.2764427 5.0659496 -2.2777806 0.054309645
		97000 18.575765 -1.6015311 0.69500699 3.1649317 4.9945742 -2.4012125 0.067373724
		98000 16.578893 -0.78030229 0.91524222 4.4429655 4.4622392 -2.4052655 0.15355705
		99000 17.26063 -0.57832833 0.7098846 3.9000046 4.5576484 -2.5333026 0.25517222
		100000 18.377235 -0.89109577 0.68988617 2.8751751 4.4115591 -2.3560731 0.12185212
		Loop time of 2.96043 on 1 procs for 100000 steps with 34 atoms

		Performance: 5836.990 ns/day, 0.004 hours/ns, 33778.875 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 \| 1.074 \| 1.074 \| 1.074 \| 0.0 \| 36.28
		Bond \| 1.6497 \| 1.6497 \| 1.6497 \| 0.0 \| 55.72
		Neigh \| 0.007576 \| 0.007576 \| 0.007576 \| 0.0 \| 0.26
		Comm \| 0.012847 \| 0.012847 \| 0.012847 \| 0.0 \| 0.43
		Output \| 0.0010746 \| 0.0010746 \| 0.0010746 \| 0.0 \| 0.04
		Modify \| 0.16485 \| 0.16485 \| 0.16485 \| 0.0 \| 5.57
		Other \| \| 0.05037 \| \| \| 1.70

		Nlocal: 34 ave 34 max 34 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 0 ave 0 max 0 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 395 ave 395 max 395 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 395
		Ave neighs/atom = 11.6176
		Ave special neighs/atom = 9.52941
		Neighbor list builds = 253
		Dangerous builds = 0
		Total wall time: 0:00:02

examples/cmap/log.11Apr17.cmap.g++.4

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examples/cmap/log.27Nov18.cmap.g++.1

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examples/cmap/log.27Nov18.cmap.g++.4

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