[molpro-user] Compiling MOLPRO
MayAJ1 at cardiff.ac.uk
Wed Nov 27 21:54:49 GMT 2013
What sort of issues are you having? Normally:
is enough, If you've the Intel compilers then:
./configure -batch -ifort -icc
forces them to be used, and for parallel you need to add -mpp -mppbase
as described in (2) here:
Without further details it's hard to give more advice.
On 27/11/13 21:34, Daisuke Minakata wrote:
> Hi there,
> We had some issue upon compiling MOLPRO on our HPC system. I would
> appreciate any comments or helps.
> As with compiling MOLPRO from source, I ran into significant issues at
> the 'make' stage. Given that each compilation attempt takes several
> hours, it will be a while before we can successfully compile it.
> However, I do see in the list of supported platforms
> http://www.molpro.net/__supported/ <http://www.molpro.net/supported/>
> they list
> Fujitsu PRIMERGY
> Intel 13.1.1
> Intel Xeon E5; InfiniBand; MKL
> Fujitsu Laboratories of Europe
> Linux; x86_64
> Intel 14.0.1
> Molpro Cardiff
> These infrastructures are quite similar to our HPC.
> Could anyone share the compilation notes with us? that'd be great and
> immensely speed up things on our end.
> Molpro-user mailing list
> Molpro-user at molpro.net
More information about the Molpro-user