<div>hi all !</div>
<div>I am trying to run the following command -</div>
<div>grompp -np 2 -v -f em.mdp -po emout-nowater -c<br>binaryCR-Ochol-box-largeZ.pdb -p mytop-nowater1.top -o em-nowater.tpr<br><br>but i am encountering this problem,<br><br><br>checking input for internal consistency...
<br>...ling /usr/bin/cpp<br>: No such file or directory<br>cpp exit code: 32512<br> -I/usr/local/gromacs/share/gromacs/top mytop-nowater1.top > gromppztCLJM'<br>' command is defined in the .mdp file<br>processing topology...
<br>processing coordinates...<br>-------------------------------------------------------<br>Program grompp, VERSION 3.3<br>Source code file: grompp.c, line: 427<br><br>Fatal error:<br>number of coordinates in coordinate file (
binaryCR-Ochol-box-largeZ.pdb, 10280)<br> does not match topology (mytop-nowater1.top, 0)<br><br>Plz help me on this.</div>
<div>Thanks a lot in advance.</div>
<div><br> </div>
<div><span class="gmail_quote">On 4/2/06, <b class="gmail_sendername">David van der Spoel</b> <<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Beniamino Sciacca wrote:<br>> thanks.<br>> but... another question: can i use a crossed network cable or a hub
<br>> instead the switch?<br>> how can i say to gromacs to use both the pc?<br>Cross cable should work if you can convince your OS that you have<br>anetwork connection. search the website for running in parallel, e.g
.<br>mpirun is a good keyword.<br><br><br>> thanks anymore, and sorry if the question isn't opportune enough<br>><br>><br>><br>> David van der Spoel ha scritto:<br>><br>>> Beniamino Sciacca wrote:<br>
>><br>>>> Hi!<br>>>> I've a laptop with centrino duo, and a desktop with AMD 64 X2.<br>>>> I've to work with my two pc in parallel. What have I to do?<br>>>> can i use a net cable?
<br>>><br>>> not really a gromacs question but anyway.<br>>> install the same OS on both (i.e. not 32 bit on the Intel and 64 bit<br>>> on the AMD). Install LAM, and then Gromacs.<br>>> Use network cables conected to a switch.
<br>>><br>>><br>>>> thanks<br>>>> Beniamino<br>>>><br>>>> ___________________________________ Yahoo! Mail: gratis<br>>>> 1GB per i messaggi e allegati da 10MB
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<br>David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,<br>Dept. of Cell and Molecular Biology, Uppsala University.<br>Husargatan 3, Box 596, 75124 Uppsala, Sweden<br>phone: 46 18 471 4205 fax: 46 18 511 755
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