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On 8/06/2012 11:51 PM, Turgay Cakmak wrote:
<blockquote
cite="mid:CAKrC0LRzD3_hM3jZM6OaaWRV5s8N4EkRdtQj6+MiOkSY4=2aXg@mail.gmail.com"
type="cite">Thanks Mark.<br>
I want to calculate Coulomb and Lennard-Jones energies using
total_dt100.edr .<br>
But, I am not sure I can get the correct energies?<br>
</blockquote>
<br>
Neither am I. Only you know the history of these .edr files.<br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:CAKrC0LRzD3_hM3jZM6OaaWRV5s8N4EkRdtQj6+MiOkSY4=2aXg@mail.gmail.com"
type="cite"><br>
Turgay<br>
<br>
<div class="gmail_quote">2012/6/8 Mark Abraham <span dir="ltr"><<a
moz-do-not-send="true" href="mailto:Mark.Abraham@anu.edu.au"
target="_blank">Mark.Abraham@anu.edu.au</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div class="im"> On 8/06/2012 10:40 PM, Turgay Cakmak wrote:
<blockquote type="cite"><br>
Hi all,<br>
<br>
I have encountered a problem using eneconv with -dt
flag.<br>
I have several energy files. Firstly, I concatenated
them using the following.<br>
<br>
<span
style="font-size:11.0pt;line-height:115%;font-family:"Calibri","sans-serif""
lang="EN-US">eneconv</span><span
style="font-size:11.0pt;line-height:115%;font-family:"Calibri","sans-serif""
lang="EN-US"> <span> </span>-f <span></span>first.edr
second.edr .... -settime <span> </span>-o <span></span>total.edr
</span><br>
<br>
But, total.edr is so large. To reduce the size of file,
I used the below command:<br>
<span
style="font-size:11.0pt;line-height:115%;font-family:"Calibri","sans-serif""
lang="EN-US"><br>
eneconv -f total.edr -dt 100 -o total_dt100.edr<span>
</span></span><br>
<br>
But, I get the following warning:<br>
<font size="4"><b> .</b></font><br>
<b> <font size="4">.</font></b><br>
<br>
WARNING: missing energy sums at time 69984.000000<br>
<br>
WARNING: missing energy sums at time 69988.000000<br>
<br>
WARNING: missing energy sums at time 69992.000000<br>
<br>
WARNING: missing energy sums at time 69996.000000<br>
Reading energy frame 35000 time 70000.000 <br>
WARNING: missing energy sums at time 70000.000000<br>
Last energy frame read 35000 time 70000.000 <br>
Last step written from energy.edr: t 70000, step
35000000<br>
<br>
Last frame written was at step at step 35000000, time
70000.000000<br>
Wrote 701 frames<br>
</blockquote>
<br>
</div>
At some point something did something to break the usual
format of the files... but we can have no idea what.
<div class="im"><br>
<br>
<blockquote type="cite"><br>
Eventually, I get the "total_dt100.edr". But, I am not
sure I could continue using this file.<br>
If someone could help me, I would be glad.<br>
</blockquote>
<br>
</div>
Depends what you want to use it for.<span class="HOEnZb"><font
color="#888888"><br>
</font></span></div>
</blockquote>
<div> </div>
<blockquote class="gmail_quote" style="margin:0pt 0pt 0pt
0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000"><span class="HOEnZb"><font
color="#888888"> <br>
Mark<br>
</font></span></div>
<br>
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