VASP cause computer freeze

Problems running VASP: crashes, internal errors, "wrong" results.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
LM
Newbie
Newbie
Posts: 3
Joined: Mon Mar 16, 2009 6:21 am
License Nr.: 1073

VASP cause computer freeze

#1 Post by LM » Mon Apr 06, 2009 2:39 am

Hello,

Did any one meet this kind of problem? We compiled vasp in our dual-core, four processors AMD computer in both parallel and serial version. The code works very well for small systems, like 2 or 8 atoms. However, when I go to supercell system, like 54, 64 atoms, or more, the vasp cause computer freeze at the random time without any error message.

First, we suspect it's hardware problem. But after check, we have not found any hardware problem. We also test our computer using other code, like espresso, to big system. The espresso works fine.

We use intel compiler and MKL lib.

Thanks very much for any hint.
&|
Last edited by LM on Mon Apr 06, 2009 2:39 am, edited 1 time in total.

admin
Administrator
Administrator
Posts: 2921
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

VASP cause computer freeze

#2 Post by admin » Fri Apr 10, 2009 4:26 pm

you simply need more memory. rescale your k-mesh with the cell size (if you have not done so) and/or use more parallel nodes
Last edited by admin on Fri Apr 10, 2009 4:26 pm, edited 1 time in total.

Post Reply