git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8610 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
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ITEM: ATOMS id type x y z fx fy fz
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1 1 0 0 0 -0.00652424 -0.00652289 -0.0065224
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2 1 1.3575 1.3575 1.3575 0.00359173 0.00359078 0.00358902
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3 1 2.715 0 2.715 -0.00646112 -0.00652499 -0.00645833
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4 1 4.0725 1.3575 4.0725 0.00383024 0.00359102 0.00383161
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5 1 2.715 2.715 0 -0.00646019 -0.00645897 -0.00652698
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6 1 4.0725 4.0725 1.3575 0.00383024 0.0038304 0.00359162
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7 1 0 2.715 2.715 -0.00652541 -0.0064602 -0.00645869
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8 1 1.3575 4.0725 4.0725 0.00359068 0.00383168 0.00383147
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ITEM: TIMESTEP
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1
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ITEM: ATOMS id type x y z fx fy fz
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1 1 -0.000986604 -0.00232165 0.00392008 -0.0483953 0.0854593 -0.0578272
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2 1 1.35793 1.35981 1.35501 0.075381 -0.126275 0.0556375
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3 1 2.71606 -0.00082288 2.71922 -0.0658443 0.0426394 -0.00100623
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4 1 4.0729 1.3628 4.06972 0.0537228 -0.165019 0.101496
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5 1 2.71797 2.71335 -5.63181e-05 -0.0238263 0.112693 -0.0391969
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6 1 4.07418 4.07493 1.35951 -0.0494273 -0.0951751 0.0166638
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7 1 0.000715069 2.71066 2.71152 -0.00877351 0.0340303 -0.0751798
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8 1 1.35124 4.07159 4.07115 0.120098 -0.0552283 0.0658386
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ITEM: TIMESTEP
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2
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0 5.43
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ITEM: ATOMS id type x y z fx fy fz
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1 1 -0.00198984 -0.00461393 0.0078203 -0.0905324 0.158532 -0.0781441
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2 1 1.35838 1.36207 1.35255 0.147081 -0.25142 0.103305
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3 1 2.7171 -0.00163111 2.72344 -0.114857 0.0861899 0.0307592
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4 1 4.07331 1.36804 4.06698 0.0903166 -0.325991 0.195785
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5 1 2.72092 2.71174 -0.000126105 -0.0335059 0.225338 -0.0740157
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6 1 4.07584 4.07733 1.36152 -0.104701 -0.194864 0.0221085
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7 1 0.00142712 2.70634 2.70802 -0.00659059 0.0387712 -0.174153
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8 1 1.34502 4.07067 4.06982 0.239235 -0.109429 0.131369
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ITEM: TIMESTEP
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3
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ITEM: NUMBER OF ATOMS
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ITEM: ATOMS id type x y z fx fy fz
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1 1 -0.00302418 -0.00685173 0.0116937 -0.138459 0.211414 -0.0627705
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2 1 1.35889 1.36425 1.35012 0.204919 -0.364194 0.152032
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3 1 2.7181 -0.00240972 2.72767 -0.150534 0.12078 0.102104
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4 1 4.07375 1.37317 4.06431 0.126021 -0.476185 0.28244
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5 1 2.72387 2.7102 -0.000221323 -0.0230648 0.320983 -0.105641
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6 1 4.07746 4.07967 1.36354 -0.15311 -0.292656 0.0226707
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7 1 0.00213691 2.70202 2.70445 0.000818013 0.0192117 -0.289335
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8 1 1.33888 4.06971 4.06854 0.349725 -0.162753 0.184284
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ITEM: ATOMS id type x y z fx fy fz
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1 1 -0.00410609 -0.0090169 0.0155455 -0.17626 0.269662 -0.04797
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2 1 1.35947 1.3663 1.34774 0.249888 -0.474543 0.20295
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3 1 2.71905 -0.00314683 2.73193 -0.18422 0.154472 0.167113
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4 1 4.07424 1.37813 4.06173 0.16567 -0.616942 0.35472
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5 1 2.72681 2.70877 -0.000352842 0.00390548 0.400171 -0.13318
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6 1 4.07904 4.0819 1.36556 -0.189279 -0.386115 0.0272106
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7 1 0.00284698 2.69772 2.70079 -0.000812898 0.0573289 -0.352103
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8 1 1.33286 4.06869 4.06732 0.437927 -0.211666 0.220039
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ITEM: ATOMS id type x y z fx fy fz
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1 1 -0.00524857 -0.0110894 0.0193808 -0.19668 0.351392 -0.0771479
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2 1 1.36013 1.36819 1.34543 0.294906 -0.586882 0.24918
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3 1 2.71994 -0.00383087 2.73626 -0.223913 0.196444 0.166634
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4 1 4.07479 1.38289 4.05928 0.204996 -0.750269 0.420627
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5 1 2.72975 2.70749 -0.000530122 0.0299979 0.473905 -0.153988
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6 1 4.08054 4.084 1.3676 -0.22979 -0.469404 0.0326298
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7 1 0.00355678 2.69343 2.697 -0.014869 0.177552 -0.337096
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8 1 1.32699 4.0676 4.06618 0.510555 -0.252292 0.249453
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ITEM: ATOMS id type x y z fx fy fz
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1 1 -0.00645864 -0.0130412 0.0231896 -0.200816 0.453974 -0.152794
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2 1 1.36089 1.36988 1.3432 0.341858 -0.692757 0.285097
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3 1 2.72075 -0.0044474 2.74064 -0.268506 0.240674 0.101381
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4 1 4.0754 1.38738 4.05697 0.236039 -0.870672 0.484412
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5 1 2.7327 2.70636 -0.000760313 0.0408035 0.550622 -0.17088
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6 1 4.08197 4.08594 1.36965 -0.27639 -0.539613 0.0327744
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7 1 0.00426146 2.6892 2.6931 -0.0299992 0.301142 -0.306059
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8 1 1.3213 4.06642 4.06512 0.57429 -0.285155 0.278928
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ITEM: ATOMS id type x y z fx fy fz
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1 1 -0.0077377 -0.0148369 0.0269459 -0.191063 0.562211 -0.252682
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2 1 1.36177 1.37133 1.34108 0.388314 -0.784695 0.312204
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3 1 2.72146 -0.00498124 2.74505 -0.30201 0.275024 0.0457599
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4 1 4.0761 1.39158 4.05482 0.259732 -0.972807 0.540051
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5 1 2.73567 2.70543 -0.00104922 0.026814 0.632136 -0.180042
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6 1 4.08331 4.08769 1.37171 -0.328189 -0.598444 0.0277326
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7 1 0.00495583 2.68508 2.68909 -0.0389129 0.369519 -0.308469
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8 1 1.3158 4.06515 4.06416 0.629427 -0.312981 0.303369
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ITEM: ATOMS id type x y z fx fy fz
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1 1 -0.00908242 -0.0164395 0.0306154 -0.175469 0.660237 -0.347158
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2 1 1.36279 1.37251 1.33906 0.430493 -0.860341 0.331059
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3 1 2.72208 -0.00542057 2.74948 -0.318127 0.294636 0.0282261
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4 1 4.07689 1.39544 4.05286 0.276747 -1.05697 0.587084
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5 1 2.73864 2.70471 -0.00139999 -0.0138987 0.710101 -0.181152
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6 1 4.08453 4.08924 1.37377 -0.381968 -0.643699 0.0157781
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7 1 0.00563684 2.68109 2.68498 -0.0436248 0.401553 -0.327864
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8 1 1.31052 4.06376 4.06331 0.67551 -0.332179 0.323225
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ITEM: ATOMS id type x y z fx fy fz
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1 1 -0.0104874 -0.0178153 0.0341655 -0.16224 0.735302 -0.411277
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2 1 1.36395 1.37339 1.33715 0.466739 -0.920802 0.3422
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3 1 2.72258 -0.00575867 2.75392 -0.322043 0.302858 0.032654
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4 1 4.07777 1.39894 4.05111 0.28861 -1.12464 0.62622
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5 1 2.74161 2.70423 -0.00181301 -0.0764083 0.783359 -0.17477
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6 1 4.08562 4.09057 1.37585 -0.434359 -0.676638 -0.000509694
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7 1 0.00630285 2.67723 2.68076 -0.0456585 0.412569 -0.35258
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8 1 1.30547 4.06227 4.06256 0.71144 -0.344012 0.337553
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ITEM: ATOMS id type x y z fx fy fz
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1 1 -0.0119482 -0.0189383 0.0375744 -0.152028 0.788087 -0.447056
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2 1 1.36527 1.37396 1.33537 0.496672 -0.968868 0.347247
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3 1 2.72297 -0.0059927 2.75837 -0.318551 0.305012 0.0496021
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4 1 4.07875 1.40205 4.04957 0.297098 -1.17819 0.659295
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5 1 2.74455 2.70403 -0.00228608 -0.149266 0.845995 -0.163206
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6 1 4.08656 4.09166 1.37792 -0.483288 -0.697322 -0.0212023
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7 1 0.00695317 2.67351 2.67641 -0.0468461 0.409146 -0.377473
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8 1 1.30067 4.06065 4.06193 0.736863 -0.346737 0.346271
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@ -1,12 +1,26 @@
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LAMMPS example problems
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LAMMPS example problems
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There are 3 flavors of sub-directories in this file, each with sample
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problems you can run with LAMMPS.
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lower-case directories = simple test problems for LAMMPS and its packages
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upper-case directories = more complex problems
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USER directory with its own sub-directories = tests for USER packages
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Each is discussed below.
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------------------------------------------
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Lower-case directories
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Each of these sub-directories contains a sample problem you can run
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Each of these sub-directories contains a sample problem you can run
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with LAMMPS. Most are 2d models so that they run quickly, requiring a
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with LAMMPS. Most are 2d models so that they run quickly, requiring a
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few seconds to a few minutes to run on a desktop machine. Each
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few seconds to a few minutes to run on a desktop machine. Each
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problem has an input script (in.*) and produces a log file (log.*) and
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problem has an input script (in.*) and produces a log file (log.*) and
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(optionally) a dump file (dump.*) or image files (image.*) when it
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(optionally) a dump file (dump.*) or image files (image.*) when it
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runs. Some use a data file (data.*) of initial coordinates as
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runs. Some use a data file (data.*) of initial coordinates as
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additional input.
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additional input. Some require that you install one or more optional
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LAMMPS packages.
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A few sample log file outputs on different machines and different
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A few sample log file outputs on different machines and different
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numbers of processors are included in the directories to compare your
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numbers of processors are included in the directories to compare your
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@ -77,12 +91,22 @@ create a GIF file suitable for viewing in a browser.
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------------------------------------------
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------------------------------------------
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There is also an ELASTIC directory with an example script for
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Upper-case directories
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computing elastic constants, using a zero temperature Si example. See
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the in.elastic file for more info.
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There is also a USER directory which contains subdirectories of
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The COUPLE directory has examples of how to use LAMMPS as a library,
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user-provided examples for user packages. See the README files in
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either by itself or in tandem with another code or library. See the
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those directories for more info. See the doc/Section_start.html file
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COUPLE/README file to get started.
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for more info about user packages.
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The ELASTIC directory has an example script for computing elastic
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constants, using a zero temperature Si example. See the
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ELASTIC/in.elastic file for more info.
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------------------------------------------
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USER directory
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The USER directory contains subdirectories of user-provided example
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scripts for ser packages. See the README files in those directories
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for more info. See the doc/Section_start.html file for more info
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about installing and building user packages.
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Reference in New Issue
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