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On 23/12/2010 6:58 PM, gromacs wrote:
<blockquote
cite="mid:199edb7.8231.12d123cb995.Coremail.ptf1242@163.com"
type="cite">
<div> I think the <span style="font-family:
'Calibri','sans-serif'; font-size: 11pt;">batch system will be
more efficient. The <span style="font-family:
'Calibri','sans-serif'; font-size: 11pt;">interactive mode
is not good, because we have to wait for the job.</span></span></div>
<div><span style="font-family: 'Calibri','sans-serif'; font-size:
11pt;"><span style="font-family: 'Calibri','sans-serif';
font-size: 11pt;"></span></span> </div>
<div><span style="font-family: 'Calibri','sans-serif'; font-size:
11pt;"><span style="font-family: 'Calibri','sans-serif';
font-size: 11pt;">So is there any program or do we have to
write some small program to creat a batch jobs?</span></span></div>
</blockquote>
<br>
You normally need to write a script. The administrators of your
system will have to provide you with an example. We can't give help
for that.<br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:199edb7.8231.12d123cb995.Coremail.ptf1242@163.com"
type="cite">
<div><span style="font-family: 'Calibri','sans-serif'; font-size:
11pt;"><span style="font-family: 'Calibri','sans-serif';
font-size: 11pt;"></span></span> </div>
<div><span style="font-family: 'Calibri','sans-serif'; font-size:
11pt;"><span style="font-family: 'Calibri','sans-serif';
font-size: 11pt;">Thanks</span></span> </div>
-------- Forwarding messages --------<br>
From: gromacs <a class="moz-txt-link-rfc2396E" href="mailto:ptf1242@163.com"><ptf1242@163.com></a><br>
Date: 2010-12-15 09:42:04<br>
To: <a class="moz-txt-link-abbreviated" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
Subject: HPC mpi how to run<br>
<div>
<div>
<div dir="ltr"><font color="#000000" face="Tahoma" size="2">Hi
,</font></div>
<div dir="ltr"> </div>
<div dir="ltr"><font face="tahoma" size="2">I have installed
PSFTP and PuTTY. I have seen the Gromacs-4.0.7 in ./opt in
wivenhoe (cluster), and i know how to upload my file to my
folder using PSFTP. However i donot know how to run it in
HPC; when i using Gromacs-4.0.7 in my desktop, if the
Gromacs is installed properly, there will be a line when i
type the command 'luck'.</font></div>
<div dir="ltr"> </div>
<div dir="ltr"><font face="tahoma" size="2">How can i see the
gromacs whether it istalled properly?</font></div>
<div dir="ltr">how can i run simulations on HPC? </div>
<div dir="ltr"><font face="tahoma" size="2">Thanks!</font></div>
</div>
</div>
<div> </div>
<br>
<br>
<span title="neteasefooter"><span id="netease_mail_footer"></span></span><br>
<br>
<span title="neteasefooter"><span id="netease_mail_footer"></span></span>
</blockquote>
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