<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 style> </span>-f <span style></span>first.edr second.edr .... -settime <span style> </span>-o <span style></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 style> </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><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>
<br>Turgay<br><br><br>