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On 23/05/2012 1:24 AM, Tomek Wlodarski wrote:
<blockquote
cite="mid:CANAOJCsBZASoaHhLUv1mJ00R4qu7W70QJG77CBCMm+bQ-E0zTw@mail.gmail.com"
type="cite">Hi,
<div><br>
</div>
<div>-s before -deffnm works, now after starting once more REMD
from the scratch I can do restart.</div>
</blockquote>
<br>
I use<br>
<br>
mpirun mdrun_mpi -multi $nrepls -deffnm ${name}_sim $npme -cpi
${name}_sim -append<br>
<br>
and it Just Works with 4.5.5.<br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:CANAOJCsBZASoaHhLUv1mJ00R4qu7W70QJG77CBCMm+bQ-E0zTw@mail.gmail.com"
type="cite">
<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
moz-do-not-send="true"
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
moz-do-not-send="true"
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 moz-do-not-send="true"
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
moz-do-not-send="true"
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>
</font></span><br>
</div>
</div>
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<span><font color="#888888"><br>
<br clear="all">
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-- <br>
Cordiali saluti, Dr.Oteri
Francesco<br>
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