I have previously been running parallel VASP happily with an old, prerelease version of OpenMPI:
[terry@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: FC=/home/terry/bin/Local/bin/mpif90 OFLAG= -O3 -xP -tpp7 CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC -Dkind8 -DNGZhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DMPI_BLOCK=500 -DRPROMU_DGEMV -DRACCMU_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 <te...@chem.gu.se>
