<div dir="ltr"><div style="font-size:12.8px"><br class="">Hi all,</div><div style="font-size:12.8px"><div><br>I  wish to be able to run long simulation through <span class="" id=":1vp.1" tabindex="-1" style="background:yellow">gromacs</span> program, using <span class="" id=":1vp.2" tabindex="-1" style="background:yellow">MPI</span> method. I want to modify the input data after every sub-task.</div><div>I think that is the meaning of the following code, which is part my script.</div><div><pre style="white-space:pre-wrap;color:rgb(34,36,38);margin-top:0px;margin-bottom:1em;padding:5px;border:0px;font-size:13px;overflow:auto;width:auto;max-height:600px;font-family:Consolas,Menlo,Monaco,'Lucida Console','Liberation Mono','DejaVu Sans Mono','Bitstream Vera Sans Mono','Courier New',monospace,sans-serif;word-wrap:normal;background-color:rgb(238,238,238)"><code style="margin:0px;padding:0px;border:0px;font-family:Consolas,Menlo,Monaco,'Lucida Console','Liberation Mono','DejaVu Sans Mono','Bitstream Vera Sans Mono','Courier New',monospace,sans-serif;white-space:inherit">    cat <<<span class="" id=":1vp.3" tabindex="-1" style="background:yellow">EOF</span> > <span class="" id=":1vp.4" tabindex="-1" style="background:yellow">copyfile</span>.sh
#!/bin/sh
<span class="" id=":1vp.5" tabindex="-1" style="background:yellow">cp</span> -p result*.<span class="" id=":1vp.6" tabindex="-1" style="background:yellow">dat</span> $<span class="" id=":1vp.7" tabindex="-1" style="background:yellow">SLURM</span>_SUBMIT_DIR
<span class="" id=":1vp.8" tabindex="-1" style="background:yellow">EOF</span>

<span class="" id=":1vp.9" tabindex="-1" style="background:yellow">chmod</span> u+x <span class="" id=":1vp.10" tabindex="-1" style="background:yellow">copyfile</span>.sh
<span class="" id=":1vp.11" tabindex="-1" style="background:yellow">srun</span> -n $<span class="" id=":1vp.12" tabindex="-1" style="background:yellow">SLURM</span>_<span class="" id=":1vp.13" tabindex="-1" style="background:yellow">NNODES</span> -N $<span class="" id=":1vp.14" tabindex="-1" style="background:yellow">SLURM</span>_<span class="" id=":1vp.15" tabindex="-1" style="background:yellow">NNODES</span> <span class="" id=":1vp.16" tabindex="-1" style="background:yellow">cp</span> <span class="" id=":1vp.17" tabindex="-1" style="background:yellow">copyfile</span>.sh $<span class="" id=":1vp.18" tabindex="-1" style="background:yellow">SNIC</span>_<span class="" id=":1vp.19" tabindex="-1" style="background:yellow">TMP</span>
</code></pre></div><div><code style="margin:0px;padding:0px;border:0px;font-family:Consolas,Menlo,Monaco,'Lucida Console','Liberation Mono','DejaVu Sans Mono','Bitstream Vera Sans Mono','Courier New',monospace,sans-serif;white-space:inherit">And I have to <span class="" id=":1vp.20" tabindex="-1" style="background:yellow">srun</span> <span class="" id=":1vp.21" tabindex="-1" style="background:yellow">copyfile</span>.sh in the end of every processor.</code></div><div><code style="margin:0px;padding:0px;border:0px;font-family:Consolas,Menlo,Monaco,'Lucida Console','Liberation Mono','DejaVu Sans Mono','Bitstream Vera Sans Mono','Courier New',monospace,sans-serif;white-space:inherit"><pre style="white-space:pre-wrap;color:rgb(34,36,38);margin-top:0px;margin-bottom:1em;padding:5px;border:0px;font-size:13px;overflow:auto;width:auto;max-height:600px;font-family:Consolas,Menlo,Monaco,'Lucida Console','Liberation Mono','DejaVu Sans Mono','Bitstream Vera Sans Mono','Courier New',monospace,sans-serif;word-wrap:normal;background-color:rgb(238,238,238)"><code style="margin:0px;padding:0px;border:0px;font-family:Consolas,Menlo,Monaco,'Lucida Console','Liberation Mono','DejaVu Sans Mono','Bitstream Vera Sans Mono','Courier New',monospace,sans-serif;white-space:inherit"><span class="" id=":1vp.22" tabindex="-1" style="background:yellow">srun</span> -n $<span class="" id=":1vp.23" tabindex="-1" style="background:yellow">SLURM</span>_<span class="" id=":1vp.24" tabindex="-1" style="background:yellow">NNODES</span> -N $<span class="" id=":1vp.25" tabindex="-1" style="background:yellow">SLURM</span>_<span class="" id=":1vp.26" tabindex="-1" style="background:yellow">NNODES</span> <span class="" id=":1vp.27" tabindex="-1" style="background:yellow">copyfile</span>.sh
</code></pre><div style="font-size:12.8px"><code style="margin:0px;padding:0px;border:0px;font-family:Consolas,Menlo,Monaco,'Lucida Console','Liberation Mono','DejaVu Sans Mono','Bitstream Vera Sans Mono','Courier New',monospace,sans-serif;white-space:inherit">Is there something wrong? I need to know what is the meaning of result*?</code></div><div><code style="margin:0px;padding:0px;border:0px;font-family:Consolas,Menlo,Monaco,'Lucida Console','Liberation Mono','DejaVu Sans Mono','Bitstream Vera Sans Mono','Courier New',monospace,sans-serif;white-space:inherit"><br></code></div><div><code style="margin:0px;padding:0px;border:0px;font-family:Consolas,Menlo,Monaco,'Lucida Console','Liberation Mono','DejaVu Sans Mono','Bitstream Vera Sans Mono','Courier New',monospace,sans-serif;white-space:inherit">Thanks in advance,</code></div><div><code style="margin:0px;padding:0px;border:0px;font-family:Consolas,Menlo,Monaco,'Lucida Console','Liberation Mono','DejaVu Sans Mono','Bitstream Vera Sans Mono','Courier New',monospace,sans-serif;white-space:inherit">/<span class="" id=":1vp.28" tabindex="-1" style="background:yellow">Elsaid</span></code></div></code></div></div></div>