[molpro-user] Compiling on AMD

Andy May MayAJ1 at cardiff.ac.uk
Tue Aug 21 10:57:38 BST 2012


I have just this week tested Molpro with AMD 4.5.2 compilers and found 
no problems in building 2010.1 or a serial copy of the development 
branch. There are problems with building the parallel development 
version (which are more generic and affect other compilers). Certainly 
there were no problems compiling file user.F.

Can you send the CONFIG file for the build? Also, what is the git SHA1 
for the development clone you have?

If you also send the Intel CONFIG file, list of testjob failures, and 
one of the failing output files then I will take a look.

Best wishes,


On 21/08/12 08:32, Thorsten Stolper wrote:
> Hi all,
> I hope this wasn't already discussed and I was just too ignorant to find
> it.
> I got a development version of Molpro and would like to compile it on an
> AMD machine. That's why I would ultimately like to use the AMD Open64
> compiler suite with their ACML library. It compiles fine using the Intel
> Composer XE compiler suite and their MKL. But if I just swap their
> library for ACML, I get a linkage error at the end (though I used the
> AMD binaries for the Intel compilers).
> If I use OpenCC and OpenF90 however, I already get errors at
> compilation. This reads:
> "Assignment of a LOGICAL(KIND=8) expression to a REAL(KIND=8) variable
> is not allowed."
> in src/util/user.F
> Are those problems known and is there (going to be) a fix for that, or
> am I missing something?
> Btw, I'm using the newest versions of the compiler suite (4.5.2) and
> library (5.1.0).
> And something different I noticed with the intel-compiled version:
> If I run the tests I'm getting a few calculations which abort with
> errors. But all of the just complain about too few RAM that was
> assigned. So I wonder if that should just be changed in the input, or if
> there's some inefficiencies in my compiled version (because there's so
> many of them).
> thanks and best wishes,
> Thorsten
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