[Pw_forum] about output wavefunction, charge density and potential

J G Che jgche at fudan.edu.cn
Wed Apr 5 05:11:24 CEST 2006

If so, are there any options, with which all files in scratch will be saved on user's disk once before exiting calculation? Otherwise, it cannot be re-started from scratch, since PBS distributes a job into avaiable nodes, not into the defined nodes as same as the last calculation. Or it can only be run in a small cluster which is only for one person. 

----- Original Message ----- 
From: "Paolo Giannozzi" <giannozz at nest.sns.it>
To: <pw_forum at pwscf.org>
Sent: Tuesday, April 04, 2006 5:00 PM
Subject: Re: [Pw_forum] about output wavefunction, charge density and potential

> On Tuesday 04 April 2006 09:56, J G Che wrote:
> > However, now there are many abinit packages based plane-waves
> > which don't use disk but RAM to store wavefunctions, meaning it
> > could be at least as a option. Otherwise, such an often writing on 
> > disk not only wastes too much time, but also leads to NFS crashing
> one should never use NFS-mounted filesystem for I/O. Use locally
> mounted scratch disks, or a parallel file system (GPFS) if you have one.
> Also note that modern operating system tend to keep data in memory
> as long as possible. Data to disk is actually written when no more RAM
> for caching is available.
> Anyway: I agree that it is useful in many cases to keep everything 
> in memory, but this requires some work
> Paolo
> -- 
> Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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