Good to know. This suggests that building VASP properly with Open
MPI should work properly; perhaps there's some secret sauce in the
Makefile somewhere...? Off list, someone cited the following to me:
Also VASP has a forum for things like this too.
> From there it looks like people have been having problems with
> ifort 9.1.043 with vasp.
and from this post it looks like I'm not the only one to use openMPI
I have not received a reply from the VASP author yet.
On May 10, 2007, at 8:52 AM, Terry Frankcombe wrote:
> I have previously been running parallel VASP happily with an old,
> prerelease version of OpenMPI:
> [terry_at_nocona Vasp.4.6-OpenMPI]$
> head /home/terry/Install_trees/OpenMPI-1.0rc6/config.log
> This file contains any messages produced by compilers while
> running configure, to aid debugging if configure makes a mistake.
> It was created by Open MPI configure 1.0rc6, which was
> generated by GNU Autoconf 2.59. Invocation command line was
> $ ./configure --enable-static --disable-shared
> --prefix=/home/terry/bin/Local --enable-picky --disable-heterogeneous
> --without-libnuma --without-slurm --without-tm F77=ifort
> In my VASP makefile:
> OFLAG= -O3 -xP -tpp7
> CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC -Dkind8 -DNGZhalf
> -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DMPI_BLOCK=500 -DRPROMU_DGEMV
> FFLAGS = -FR -lowercase -assume byterecl
> As far as I can see (it was a long time ago!) I didn't use BLACS or
> SCALAPACK libraries. I used ATLAS.
> Maybe this will help.
> Dr Terry Frankcombe
> Physical Chemistry, Department of Chemistry
> Göteborgs Universitet
> SE-412 96 Göteborg Sweden
> Ph: +46 76 224 0887 Skype: terry.frankcombe
> users mailing list