Hi,<div><br></div><div>-s before -deffnm works, now after starting once more REMD from the scratch I can do restart.</div><div>Thanks.</div><div>Best</div><div><br></div><div>tomek</div><div><br><br><div class="gmail_quote">
On Mon, May 21, 2012 at 2:39 AM, mu xiaojia <span dir="ltr"><<a href="mailto:muxiaojia2010@gmail.com" target="_blank">muxiaojia2010@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
try put -s before -deffnm<div> mdrun_mpi -s -deffnm file_name -multi 120 -replex 250 -cpi -append<div><div class="h5"><br><br><div class="gmail_quote">On Sun, May 20, 2012 at 4:50 PM, Tomek Wlodarski <span dir="ltr"><<a href="mailto:tomek.wlodarski@gmail.com" target="_blank">tomek.wlodarski@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi Francesco,<div><br></div><div>Thanks!</div><div>However, it does not work with my case..</div><span><font color="#888888"><div>
<br></div><div>tomek</div></font></span><div><div><div><br><div class="gmail_quote">On Sun, May 20, 2012 at 1:47 PM, francesco oteri <span dir="ltr"><<a href="mailto:francesco.oteri@gmail.com" target="_blank">francesco.oteri@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi,<div>usually I use something like:</div><div><br></div><div>mdrun_mpi -v -deffnm topol_ -multi 72 -replex 1000 <b>-cpt</b></div>
<div><b><br></b></div><div>gromacs is smart enough to understand that it has to load topol_1.cpt
topol_2.cpt ecc.ecc</div><div><br></div><div><br></div><div>Anyway, you can do a small test, i.e. using 5 replicas and stopping you simulation after a few seconds</div><div><br></div><div><br></div><div>Francesco<br><br>
<div class="gmail_quote">2012/5/20 Tomek Wlodarski <span dir="ltr"><<a href="mailto:tomek.wlodarski@gmail.com" target="_blank">tomek.wlodarski@gmail.com</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div>
Hi,<div><br></div><div>I am running REMD simulation:</div><div><br></div><div>mdrun_mpi -v -deffnm -s topol_ -multi 72 -replex 1000</div><div><br></div><div>I am getting files with name like -s* (for example -s1.trr)</div>
<div><br></div><div>How now I could restart this simulation?</div><div>I know that for regular MD simulation only I need -cpi cpt_file_name --append to add, but what with REMD simulation (I have cpt file: for example -s1_prev.cpt?)</div>
<div><br></div><div>Something like: -cpi "-s" ??</div><div>Thanks for suggestions!</div><div>Best!</div><span><font color="#888888"><div><br></div><div>tomek</div>
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<br clear="all"><div><br></div>-- <br>Cordiali saluti, Dr.Oteri Francesco<br>
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