[molpro-user] Compiling on AMD

Thorsten Stolper Tho_one at gmx.de
Tue Aug 21 08:32:09 BST 2012

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,

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