[gmx-developers] In g_dos, the -n option could not work?

执念 wadelv at foxmail.com
Wed Jul 24 10:57:05 CEST 2013


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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