Re: [kr@isise.rl.ac.uk: [Opium-talk] Problem with ps-wf plotting]

[Keith R. <kr...@is...>]

Dear Eric,

Eric J. Walter wrote:

> I am not having this problem, using your ti.param file and doing the
> exact steps you say.
> 
> Does anyone else have this problem?
> 
> Could you tell me your machine type, whether you compiled from 
> source or used an executable and which version of grace you
> are using?

I compiled from source. I'm using Mandrake linux 10.0 with libc 2.3.3,
gcc 3.3.2 and Intel Fortran 8.0.

The version of grace is 5.1.14.  This is not the problem -- I can see 
that the grace input file only contains 4 datasets and appears to be 
complete.

> 
> Furthermore, your log file is not complete.  Maybe there is some kind
> of buffer flushing problem?

Aha.  This is a very good clue.  I just tested my executable in 
interactive mode.  After the "all" and "plot wp" commands the file
ti.plt_nl was of zero length.  I then issued the "quit" command
whereupon ti.plt_nl received its data.  So the root cause is a buffer
flush issue.

And I see in atom/do_nl.c that the code which writes <>.plt_nl does
not have a flcose() call as all the other file writes do.  Inserting
this at do_nl.c line 255 fixes the problem.

I guess I'll also have to find out how to flush the log file stream too.

Keith Refson

-------------------------------------------------
> 
> 
> 
> 
> Sometimes I find that Opium fails to plot any pseudowavefunctions after 
> an apparently successful generation and test.  The file ti.plt_nl
> is of zero length.  There are no apparent failure messages in the log file.
> 
> This happens when I invoke opium interactively
> 
>   opium ti.param ti.log
> 
> and issue
> 
>    all
>    plot wp
> 
> interactively but NOT when I run non-interactively, viz
> 
>   opium ti.param ti.log all wp
> 
> 
> 
> I'm attaching the log and input files in case it's something specific
> to my installation....
> 
> Keith Refson


-- 
Dr Keith Refson,
Building R3
Rutherford Appleton Laboratory
Chilton
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