[CPMD-list] pgf77

[Juerg Hutter]

Dear Julia

I don't know if your problems are related to the old version
of the compiler.
It is difficult to help you under these circumstances.
I would suggest that you switch to the free intel
compiler (ifc).

regards

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Mon, 27 Jan 2003, Julia Khalack wrote:

> Dear Juerg,
>
> I have only pgf77 version 3.1,
> and don't have any pgf90 compiler.
>
> To compile CPMD  V3.7.0,
> I used PC-PGI option for  Configure.
>
> Then I tried to compile it using
> PC-PGI-MPI option.
> The compilation was successful
> with the changes I reported before.
>
> But MPI-executable crashes at the stage
> of reading Vanderbilt potential files.
>
> The last few lines of the output are:
> -----------------------------------------------------------------
>   ***     DETSP| THE NEW SIZE OF THE PROGRAM IS PGFIO-F-217/unformatted
> read/unit=22/attempt to read past end of file.
>   File name = ./Pot/008-O-gpbe--bm.uspp    unformatted, sequential
> access   record = 2
>   In source file ./readvan.f, at line number 174
>     1848 kBYTES ***
>
> p5_13531:  p4_error: net_recv read:  probable EOF on socket: 1
> ...
> -----------------------------------------------------------------
>
> I'm not experiensed in unformatted read/write,
> so it looks strange for me that the first record
> read by MPI-executable from the potential file
> (the code line
>        READ(IFN) (IVER(I),I=1,3),(IDMY(I),I=1,3)
> in readvan.f)
> is the following:
> 117440512  50331648  67108864 167772160  33554432  33554432
>
> while the numbers read by 1-processor executable are:
>   7     3    4     10   2     2
>
> Could you help me with this?
>
> Sincerely yours,
> 		Julia
>
> --------------------------------------------------------------
> Juerg Hutter wrote:
> > Dear Julia
> >
> > I compiled CPMD V3.7.0 on my PC using the Makefile
> > generated by Configure for PC-PGI.
> > I used the pgf77 and pgf90 compilers (Version 3.2-4).
> > In both cases the program was compiled without any
> > problems.
> >
> > Do you have a newer version of the PGI compiler?
> > Are your problems also there if you use pgf90?
> > Have you used the compiler options from the Configure
> > script?
> > Is anybody out there who has the same problems?
> >
> > regards
> >
> > Juerg
> >
>
> --
> Julia Khalack
>
> Division of Physical Chemistry,
> Arrhenius Laboratory,
> Stockholm University,
> S-106 91 Stockholm, Sweden
>
> Phone: +46-8-16 13 10
> Fax:   +46-8-15 21 87
>
> E-mail: julia at physc.su.se
>
>