The ABINIT Users Mailing List ( CLOSED )

[James Raynolds <JRaynolds@uamail.albany.edu>]

Marc,

Thanks again.  Yes, the problem is frustrating in that I don't know where
the error is coming from.  I've tried to use the debugger (upsf90) but it
still doesn't give a routine and line number.

It seems that the error occurs right after the psp is read in.

Jim

-----Original Message-----
From: marc.torrent@cea.fr [mailto:marc.torrent@cea.fr] 
Sent: Monday, August 09, 2004 8:15 AM
To: forum@abinit.org
Subject: Re: RE: [abinit-forum] Re: abinit on Mac G5

Jim,
Concerning the change you made for pawfgr%ph1d, you were right. In fact this
little error was removed and will be corrected in the future 4.4 version.
Concerning the "pawrad allocation" error, we have to find were pawrad is
used (in Norm-conserving case) without having been allocated (it's only
allocated in the paw case).
I will try to look at it but every is good on the workstations I use... so
it's hard to find.

Marc

-----Original Message-----
# From: James Raynolds <JRaynolds@uamail.albany.edu>

Marc,

Thank you very much. I get the same error with version_4.3.3. After the
problem with 4.2.4 I started fresh with 4.3.3 thinking I must have corrupted
something in the process of porting to the Mac.

One thing to note...The compiler complains that in Src_8seqpar there is an
inconsistent call to vresfo from scfcv.f (by the way, with the NAG compiler,
the fortran 90 routines need to have the suffix .f90 or .ff90 if invoking
the pre-processor). The error is that argument 47 of vresfo, "pawfgr" has
the wrong type. By comparing other calls to the same routine I assumed that
argument 47 should have been "pawfgr%ph1d" rather than "pawfgr" so I changed
it.

This is the only place where I have made a significant change to the source
code. I'm betting that somehow this is related to the error I'm getting.

Also, the NAG compiler has its own pre-processor and in turn doesn't like
the output from the cc pre-processor. I use the NAG pre-processor simply by
using the suffix .ff90

Again, thank you very much for your help.

Sincerely,
Jim Raynolds