(41378c5f) · Commits · 郑智淋 / lammps

examples/indent/in.indent.min

+7 −7

Original line number	Diff line number	Diff line
		@@ -43,28 +43,28 @@ thermo 10
		dump 1 all atom 10 dump.indent
		dump_modify 1 scale no

		minimize 1.0e-6 1000 1000
		minimize 1.0e-6 1.0e-6 1000 1000

		fix 4 all indent 5000.0 sphere 10 13.0 0 6.0
		fix_modify 4 energy yes
		minimize 1.0e-6 1000 1000
		minimize 1.0e-6 1.0e-6 1000 1000

		fix 4 all indent 1000.0 sphere 10 12.5 0 6.0
		fix_modify 4 energy yes
		minimize 1.0e-6 1000 1000
		minimize 1.0e-6 1.0e-6 1000 1000

		fix 4 all indent 1000.0 sphere 10 12.0 0 6.0
		fix_modify 4 energy yes
		minimize 1.0e-6 1000 1000
		minimize 1.0e-6 1.0e-6 1000 1000

		fix 4 all indent 1000.0 sphere 10 11.4 0 6.0
		fix_modify 4 energy yes
		minimize 1.0e-6 1000 1000
		minimize 1.0e-6 1.0e-6 1000 1000

		fix 4 all indent 1000.0 sphere 10 11.2 0 6.0
		fix_modify 4 energy yes
		minimize 1.0e-6 1000 1000
		minimize 1.0e-6 1.0e-6 1000 1000

		fix 4 all indent 1000.0 sphere 10 11.0 0 6.0
		fix_modify 4 energy yes
		minimize 1.0e-6 1000 1000
		minimize 1.0e-6 1.0e-6 1000 1000

examples/indent/log.indent.min.21May08.linux.1

+319 −2

Original line number	Diff line number	Diff line
		@@ -51,5 +51,322 @@ thermo 10
		dump 1 all atom 10 dump.indent
		dump_modify 1 scale no

		minimize 1.0e-6 1000 1000
		ERROR: Illegal minimize command
		minimize 1.0e-6 1.0e-6 1000 1000
		Memory usage per processor = 2.13877 Mbytes
		Step Temp E_pair E_mol TotEng Press Volume
		0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
		10 0 -3.1805305 0 -3.1805305 -1.3022518 440.53426
		20 0 -3.1852211 0 -3.1852211 -1.1504773 438.82144
		30 0 -3.1897313 0 -3.1897313 -0.89994803 435.57358
		40 0 -3.1905969 0 -3.1905969 -0.7983193 435.57358
		50 0 -3.1908121 0 -3.1908121 -0.74804595 435.57358
		60 0 -3.1909255 0 -3.1909255 -0.70168641 435.57358
		61 0 -3.1909278 0 -3.1909278 -0.70198125 435.57358
		Loop time of 0.070924 on 1 procs for 61 steps with 420 atoms

		Minimization stats:
		Stopping criterion = energy tolerance
		Energy initial, next-to-last, final =
		-3.17275755126 -3.19092554808 -3.19092776738
		Force two-norm initial, final = 6.74302 0.339623
		Force max component initial, final = 1.46877 0.0423087
		Final line search alpha, max atom move = 0.00942043 0.000398566
		Iterations, force evaluations = 61 330

		Pair time (%) = 0.0604091 (85.1743)
		Neigh time (%) = 0.000468254 (0.660219)
		Comm time (%) = 0.00060463 (0.852503)
		Outpt time (%) = 0.00444221 (6.26334)
		Other time (%) = 0.00499988 (7.04962)

		Nlocal: 420 ave 420 max 420 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 95 ave 95 max 95 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 3580 ave 3580 max 3580 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 3580
		Ave neighs/atom = 8.52381
		Neighbor list builds = 3
		Dangerous builds = 0

		fix 4 all indent 5000.0 sphere 10 13.0 0 6.0
		fix_modify 4 energy yes
		minimize 1.0e-6 1.0e-6 1000 1000
		Memory usage per processor = 2.13877 Mbytes
		Step Temp E_pair E_mol TotEng Press Volume
		61 0 -3.1909278 0 -2.1564188 -0.70185621 435.65118
		70 0 -3.1660289 0 -3.1625401 -0.31636168 435.65027
		80 0 -3.1770288 0 -3.1757599 -0.3483411 435.99856
		90 0 -3.1793259 0 -3.1785215 -0.30052965 435.91274
		100 0 -3.1800716 0 -3.1791754 -0.2910119 435.43352
		110 0 -3.180909 0 -3.1800864 -0.2317541 434.78033
		120 0 -3.181058 0 -3.1802803 -0.20711414 434.29941
		130 0 -3.1812202 0 -3.1805012 -0.16291741 432.88397
		135 0 -3.1812426 0 -3.1805375 -0.15669637 433.39974
		Loop time of 0.088649 on 1 procs for 74 steps with 420 atoms

		Minimization stats:
		Stopping criterion = energy tolerance
		Energy initial, next-to-last, final =
		-2.15641882135 -3.18053465436 -3.18053746811
		Force two-norm initial, final = 1636.9 0.476876
		Force max component initial, final = 1203.56 0.100932
		Final line search alpha, max atom move = 0.00451872 0.000456084
		Iterations, force evaluations = 74 382

		Pair time (%) = 0.0699611 (78.9192)
		Neigh time (%) = 0.00313973 (3.54176)
		Comm time (%) = 0.000814438 (0.918722)
		Outpt time (%) = 0.00523114 (5.90096)
		Other time (%) = 0.00950265 (10.7194)

		Nlocal: 420 ave 420 max 420 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 97 ave 97 max 97 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 3604 ave 3604 max 3604 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 3604
		Ave neighs/atom = 8.58095
		Neighbor list builds = 20
		Dangerous builds = 0

		fix 4 all indent 1000.0 sphere 10 12.5 0 6.0
		fix_modify 4 energy yes
		minimize 1.0e-6 1.0e-6 1000 1000
		Memory usage per processor = 2.13877 Mbytes
		Step Temp E_pair E_mol TotEng Press Volume
		135 0 -3.1812426 0 -0.19192458 -0.15631952 434.44459
		140 0 -2.9513655 0 -2.3740533 1.7547425 434.44409
		150 0 -3.0309712 0 -2.972253 1.5415829 434.4321
		160 0 -3.0801925 0 -3.0643618 1.2777168 434.40824
		170 0 -3.0957436 0 -3.0848812 1.1886307 434.74386
		180 0 -3.1010658 0 -3.0927038 1.1609594 435.10251
		190 0 -3.1021044 0 -3.0941231 1.1759758 435.10251
		199 0 -3.1024981 0 -3.0945759 1.1898619 435.10251
		Loop time of 0.0615499 on 1 procs for 64 steps with 420 atoms

		Minimization stats:
		Stopping criterion = energy tolerance
		Energy initial, next-to-last, final =
		-0.191924575843 -3.09457566003 -3.09457586836
		Force two-norm initial, final = 1762.19 1.91636
		Force max component initial, final = 924.883 0.256442
		Final line search alpha, max atom move = 2.37791e-05 6.09796e-06
		Iterations, force evaluations = 64 260

		Pair time (%) = 0.047811 (77.6785)
		Neigh time (%) = 0.00175953 (2.8587)
		Comm time (%) = 0.000551939 (0.896734)
		Outpt time (%) = 0.00439906 (7.14715)
		Other time (%) = 0.00702834 (11.4189)

		Nlocal: 420 ave 420 max 420 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 109 ave 109 max 109 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 3650 ave 3650 max 3650 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 3650
		Ave neighs/atom = 8.69048
		Neighbor list builds = 11
		Dangerous builds = 0

		fix 4 all indent 1000.0 sphere 10 12.0 0 6.0
		fix_modify 4 energy yes
		minimize 1.0e-6 1.0e-6 1000 1000
		Memory usage per processor = 2.13877 Mbytes
		Step Temp E_pair E_mol TotEng Press Volume
		199 0 -3.1024981 0 2.0734804 1.1926841 434.07296
		200 0 -3.063514 0 0.94170308 1.558475 434.07296
		210 0 -2.6525958 0 -2.3309877 5.0324928 434.04731
		220 0 -2.8444394 0 -2.7762672 3.8808209 439.84976
		230 0 -2.9010228 0 -2.8688771 3.50282 443.70029
		240 0 -2.9360739 0 -2.9193447 3.2073694 446.22515
		250 0 -2.9473458 0 -2.9348636 3.1112677 447.07394
		260 0 -2.9582315 0 -2.9458551 2.9810138 452.72776
		270 0 -2.9654484 0 -2.9536134 2.9095025 454.94634
		280 0 -2.9684081 0 -2.9571448 2.850785 456.96062
		290 0 -2.9876239 0 -2.9786657 2.5604167 462.68367
		300 0 -3.0022762 0 -2.9940546 2.4239915 462.92227
		310 0 -3.0281924 0 -3.0204026 2.0550802 465.91269
		320 0 -3.0598503 0 -3.0525063 1.6608869 467.5867
		330 0 -3.080703 0 -3.0750167 1.4336631 469.48895
		340 0 -3.0942887 0 -3.0892328 1.2874725 470.07218
		350 0 -3.1050593 0 -3.0995912 1.174125 469.84566
		360 0 -3.1086036 0 -3.1025373 1.1315805 469.84566
		370 0 -3.109772 0 -3.1035879 1.1092578 469.56239
		371 0 -3.1097727 0 -3.1035884 1.109248 469.56239
		Loop time of 0.151184 on 1 procs for 172 steps with 420 atoms

		Minimization stats:
		Stopping criterion = energy tolerance
		Energy initial, next-to-last, final =
		2.07348038848 -3.10358789808 -3.10358837139
		Force two-norm initial, final = 2344.16 3.23869
		Force max component initial, final = 1039.33 0.641102
		Final line search alpha, max atom move = 1.87512e-05 1.20214e-05
		Iterations, force evaluations = 172 621

		Pair time (%) = 0.114722 (75.8823)
		Neigh time (%) = 0.00551605 (3.64857)
		Comm time (%) = 0.00139999 (0.926021)
		Outpt time (%) = 0.0133951 (8.86012)
		Other time (%) = 0.016151 (10.683)

		Nlocal: 420 ave 420 max 420 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 107 ave 107 max 107 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 3583 ave 3583 max 3583 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 3583
		Ave neighs/atom = 8.53095
		Neighbor list builds = 34
		Dangerous builds = 0

		fix 4 all indent 1000.0 sphere 10 11.4 0 6.0
		fix_modify 4 energy yes
		minimize 1.0e-6 1.0e-6 1000 1000
		Memory usage per processor = 2.13877 Mbytes
		Step Temp E_pair E_mol TotEng Press Volume
		371 0 -3.1097727 0 5.4106439 1.1109825 468.82931
		380 0 -2.4441636 0 -1.309673 6.0813907 467.93984
		390 0 -2.6054951 0 -2.4413789 5.6157163 469.15728
		400 0 -2.8131475 0 -2.7694356 4.3163689 472.06716
		410 0 -2.880819 0 -2.8507992 3.7930669 477.45124
		420 0 -2.9104468 0 -2.8924731 3.5295785 481.85712
		430 0 -2.9319431 0 -2.9204061 3.1970102 489.06643
		440 0 -2.9417286 0 -2.9310485 3.0830433 488.0347
		450 0 -2.9510138 0 -2.9419933 2.9470967 489.59505
		460 0 -2.9638809 0 -2.9561513 2.7401073 490.7871
		470 0 -2.9729256 0 -2.9647313 2.6139212 491.76037
		480 0 -2.9799518 0 -2.9702844 2.4823761 492.4931
		490 0 -2.9891772 0 -2.9791221 2.3116927 492.96414
		500 0 -2.9925408 0 -2.9822925 2.2882832 491.07477
		506 0 -2.9926753 0 -2.9825662 2.2862105 491.07477
		Loop time of 0.113422 on 1 procs for 135 steps with 420 atoms

		Minimization stats:
		Stopping criterion = energy tolerance
		Energy initial, next-to-last, final =
		5.41064387137 -2.9825647241 -2.9825661694
		Force two-norm initial, final = 3145.19 3.37225
		Force max component initial, final = 1382.98 0.92089
		Final line search alpha, max atom move = 5.29869e-05 4.8795e-05
		Iterations, force evaluations = 135 461

		Pair time (%) = 0.085886 (75.7224)
		Neigh time (%) = 0.00453472 (3.99809)
		Comm time (%) = 0.00103426 (0.911868)
		Outpt time (%) = 0.00957608 (8.44287)
		Other time (%) = 0.0123911 (10.9248)

		Nlocal: 420 ave 420 max 420 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 111 ave 111 max 111 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 3784 ave 3784 max 3784 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 3784
		Ave neighs/atom = 9.00952
		Neighbor list builds = 28
		Dangerous builds = 0

		fix 4 all indent 1000.0 sphere 10 11.2 0 6.0
		fix_modify 4 energy yes
		minimize 1.0e-6 1.0e-6 1000 1000
		Memory usage per processor = 2.13885 Mbytes
		Step Temp E_pair E_mol TotEng Press Volume
		506 0 -2.9926753 0 -2.4338838 2.2875269 490.79218
		510 0 -2.9068666 0 -2.7797161 3.090576 490.79122
		520 0 -2.8963094 0 -2.8573568 3.3001691 490.87676
		530 0 -2.9247443 0 -2.910165 3.1750077 490.89395
		540 0 -2.9559967 0 -2.9404145 2.9335435 491.0523
		550 0 -2.9715115 0 -2.9588322 2.8116537 491.37201
		560 0 -2.9927435 0 -2.9845363 2.6315408 491.74088
		570 0 -3.0096677 0 -3.0017546 2.5066705 492.62943
		580 0 -3.0209659 0 -3.0144942 2.4294681 492.15487
		590 0 -3.0295431 0 -3.0230283 2.2922972 493.8197
		600 0 -3.0369046 0 -3.0303653 2.2460976 494.37058
		610 0 -3.0396447 0 -3.0330628 2.2112043 494.37058
		620 0 -3.0428437 0 -3.0363283 2.1127716 497.10213
		630 0 -3.0440196 0 -3.0372596 2.0844645 497.22845
		633 0 -3.0441863 0 -3.0373734 2.0798762 497.22845
		Loop time of 0.116155 on 1 procs for 127 steps with 420 atoms

		Minimization stats:
		Stopping criterion = energy tolerance
		Energy initial, next-to-last, final =
		-2.43388381685 -3.03737140673 -3.03737337747
		Force two-norm initial, final = 493.081 3.13221
		Force max component initial, final = 230.445 1.12604
		Final line search alpha, max atom move = 7.78733e-05 8.76885e-05
		Iterations, force evaluations = 127 481

		Pair time (%) = 0.0885282 (76.2156)
		Neigh time (%) = 0.00443196 (3.81556)
		Comm time (%) = 0.00115013 (0.99017)
		Outpt time (%) = 0.00952411 (8.19949)
		Other time (%) = 0.0125206 (10.7792)

		Nlocal: 420 ave 420 max 420 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 120 ave 120 max 120 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 3677 ave 3677 max 3677 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 3677
		Ave neighs/atom = 8.75476
		Neighbor list builds = 27
		Dangerous builds = 0

		fix 4 all indent 1000.0 sphere 10 11.0 0 6.0
		fix_modify 4 energy yes
		minimize 1.0e-6 1.0e-6 1000 1000
		Memory usage per processor = 2.13885 Mbytes
		Step Temp E_pair E_mol TotEng Press Volume
		633 0 -3.0441863 0 -2.579812 2.0845158 496.12175
		640 0 -2.9619387 0 -2.9193336 2.9399685 496.15811
		650 0 -2.9754885 0 -2.9486959 2.8967918 496.27037
		660 0 -2.9780194 0 -2.9578621 2.8898564 496.39733
		670 0 -2.9937222 0 -2.9767902 2.7261813 496.77066
		680 0 -2.9993112 0 -2.9838808 2.6840597 497.14933
		690 0 -3.0135704 0 -2.9960465 2.6099984 497.08567
		700 0 -3.018956 0 -3.0043211 2.5993674 496.98092
		709 0 -3.0198905 0 -3.005157 2.5960149 496.81307
		Loop time of 0.075793 on 1 procs for 76 steps with 420 atoms

		Minimization stats:
		Stopping criterion = energy tolerance
		Energy initial, next-to-last, final =
		-2.57981199808 -3.00515693209 -3.00515698891
		Force two-norm initial, final = 450.585 2.66944
		Force max component initial, final = 213.273 0.45537
		Final line search alpha, max atom move = 3.34725e-06 1.52424e-06
		Iterations, force evaluations = 76 318

		Pair time (%) = 0.058588 (77.3)
		Neigh time (%) = 0.00277781 (3.665)
		Comm time (%) = 0.00077343 (1.02045)
		Outpt time (%) = 0.00515795 (6.80531)
		Other time (%) = 0.00849581 (11.2092)

		Nlocal: 420 ave 420 max 420 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 119 ave 119 max 119 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 3734 ave 3734 max 3734 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 3734
		Ave neighs/atom = 8.89048
		Neighbor list builds = 17
		Dangerous builds = 0

examples/indent/log.indent.min.21May08.linux.4

+321 −2

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