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| 6:21:51 AM PDT - Mon, Jun 2nd 2014 |
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Hello all,
This is a task in progress, and I would very much appreciate if you have information that can accelerate my task.
I am trying to compile nwchem, so that it can benefit from various new features of XEONs (i.e. fuse multiply add which can increase the performance ~%40 in some cases), and automatic offloading of intel MKL libraries to phi accelerators.
Requirements:
- A new intel mkl+compiler suite
- MPI libraries (for scalapack)
The things I have done so far:
- The environment variables SCALAPACK_LIB; LAPACK_LIB; BLAS_LIB; (but not OPTBLAS);FOPTIONS;FFLAGS;FFLAGS_FORGA;COPTIONS;CXXOPTIONS;CXXFLAGS;CFLAGS;CFLAGS_FORGA;CXXFLAGS_FORGA;FOPTIMIZE;COPTIMIZE used in numerous makefiles has to be set according to intel link line advisor for your setup.
- Environment variable USE_OPENMP; has to be set, and CC;CXX;FC;F77;MPIF77;MPI_CXX;MPI_CC;MPI_F90 (again various makefiles have different ideas of what is what) has to be set to their corresponding mpi wrappers.
- environment LINUX64 in src/config/makefile.h has so many workarounds for so many (long depreciated) systems that I ended up adding a new target (INTEL-CLUSTER) with appropriate settings for the system at hand. (Don't forget to edit src/peigs/DEFS so that INTEL-CLUSTER sends the correct flag -DLINUX64)
- I handle underscore problem by using -assume nounderscore in fortran compilers, and removing the underscores from global arrays macros by hand. I would really appreciate if you have a better solution for this.
- The rest is handled okay with contrib/distro-tools/build_nwchem. NWCHEM does not like absolute paths longer than 65 chars. However, it can not be anything less than nwchem-6.3. Since I can not control my home directory as a user I had to make a dirty link trick to get rid of this problem.
Best,
Baris
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Dr. O. Baris Malcioglu,
University of Liege,
Bât. B5 Physique de la matière condensée
allée du 6 Août 17
4000 Liège 1
Belgique
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