[gmx-developers] Re:gmx-developers Digest, Vol 111, Issue 9

[执念]

Hi, Terry

Thanks for your suggestion.  I will check the installation of MKL.
But, it works quite well when I calculate the DoS of a whole simulation system.

Wade

Message: 2
Date: Wed, 24 Jul 2013 17:28:33 +0800
From: Terry <terrencesun at gmail.com>
Subject: Re: [gmx-developers] In g_dos, the -n option could not work?
To: Discussion list for GROMACS development
	<gmx-developers at gromacs.org>
Message-ID:
	<CAM9kr8hQiuQ9j8cvEwgppuh3OXj6E_8gfYcREk5mN2BnT-ebsQ at mail.gmail.com>
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Hi, Wade,

The error message is very clear. Your GROMACS installation has a problem
linking with intel MKL. Try to contact your administrator.

Terry


On Wed, Jul 24, 2013 at 4:57 PM, 执念 <wadelv at foxmail.com> wrote:

> Dear All,
> I found that the -n option could not work in program g_dos.
> My command is like this :
> g_dos -f x.trr -s x.tpr -n x.ndx
>
> No matter what were contained in the index file, the output results were
> all the same.
>
> And, I also have tried to calculate the DoS of the molecule individually
> from a gas-phase simulation trajectory.
> But there are some errors:
> -------
> Program g_dos, VERSION 4.5.5
> Source code file: gmx_fft_mkl.c, line: 218
>
> Fatal error:
> Error initializing Intel MKL FFT; status=2
> --------
>
> Could anyone help me?
> Any suggestion is welcome!
> Thank you in advance!
>
> Wade
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