[molpro-user] Compiling MOLPRO

[Andy May]

Daisuke,

What sort of issues are you having? Normally:

./configure -batch

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:

http://www.molpro.net/info/2012.1/doc/instguide/node9.html

Without further details it's hard to give more advice.

Best wishes,

Andy

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
>    GA-MPI
>    Intel 13.1.1
>    Intel Xeon E5; InfiniBand; MKL
>    Fujitsu Laboratories of Europe
>
>    Linux; x86_64
>    GA-MPI
>    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.
>
> Daisuke
> --
>
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
>