[molpro-user] How to build parallel Molpro 2012.1.0 with GA-5-1-1

Reuti reuti at staff.uni-marburg.de
Sat Nov 17 15:44:48 GMT 2012


I was able to build a serial and a parallel plain MPI-2 version of Molpro 2012.1.0 without any issue (using Open MPI). As we found GA being faster than the plain MPI-2 version in the past I tried to create this in addition. After several unsuccessful attempts I checked the "configure" script of Molpro. The first hidden information I discovered was:

- GA5 needs to be installed in its source directory itself, neither /usr/lib nor $HOME/local or whatever. The reason is, that Molpro's "configure" is checking "config.log", which isn't of course installed anywhere. Hence the ./configure of GA5 needs an option --prefix=$PWD

Having done that I wondered about the check for "TCGMSG5" in Molpro's configure. GA5 can be built as TCGMSG, TCGMSGMPI or MPI - but none of this outputs TCGMSG5.

a) I changed TCGMSG5 to TCGMSGMPI => the configure of Molpro succeeded with the TCGMSG-MPI build of GA, but during `make` it couldn't find "mpi.h". It shouldn't look for it I think, as it should use GA calls like pbeginf() to setup the environment.

b) Recompiled GA5 as plain MPI-2 version. In this case the the `configure` of Molpro detected this but output after confirming the MPILIB linking flags:

unable to determine parallel type


1) How to build a parallel version of Molpro using GA5?

2) Which communication types of GA5 are supported right now. In the past it was only TCGMSG and TCGMSG-MPI as the calls were using the ones of GA5 like pbeginf() IIRC. Did this change and a plain MPI-2 version of GA5 is also supported right now?

-- Reuti

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