[CPMD-list] pgf77

[Julia Khalack]

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 Do you have a newer version of the PGI compiler?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