<div dir="ltr">Hi, Wade,<div><br></div><div>The error message is very clear. Your GROMACS installation has a problem linking with intel MKL. Try to contact your administrator. </div><div><br></div><div>Terry</div></div><div class="gmail_extra">
<br><br><div class="gmail_quote">On Wed, Jul 24, 2013 at 4:57 PM, 执念 <span dir="ltr"><<a href="mailto:wadelv@foxmail.com" target="_blank">wadelv@foxmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear All,<br>I found that the -n option could not work in program g_dos.<br>My command is like this :<br>g_dos -f x.trr -s x.tpr -n x.ndx<br><br>No matter what were contained in the index file, the output results were all the same.<br>
<br>And, I also have tried to calculate the DoS of the molecule individually from a gas-phase simulation trajectory.<br>But there are some errors:<br>-------<br>Program g_dos, VERSION 4.5.5<br>Source code file: gmx_fft_mkl.c, line: 218<br>
<br>Fatal error:<br>Error initializing Intel MKL FFT; status=2<br>--------<br><br>Could anyone help me?<br>Any suggestion is welcome!<br>Thank you in advance!<br><br>Wade<br>--<br>
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