WIEN2k

WIEN2k installation using siteconfig_lapw:

Use the following options:

FC = ifort
MPF = mpiifort
CC = icc

cat OPTIONS:

current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -msse3 -fno-alias -DFFTW2
current:FPOPT:$(FOPT)
current:LDFLAGS:$(FOPT)
current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread \
  -L/opt/fftw/2.1.5/gcc/lib -lfftw
current:RP_LIBS:-mpif90_abi=intel12 \
  -L/opt/scalapack/1.8.0/impi/goto-blas/opteron/ -lscalapack \
  /opt/scalapack/1.8.0/impi/goto-blas/opteron/blacs.a \
  /opt/scalapack/1.8.0/impi/goto-blas/opteron/blacsF77.a \
  /opt/scalapack/1.8.0/impi/goto-blas/opteron/blacsC.a \
  /opt/scalapack/1.8.0/impi/goto-blas/opteron/bi_f77_get_constants.o \
  /opt/scalapack/1.8.0/impi/goto-blas/opteron/bi_f77_init.o  \
  $(R_LIBS) \
  -lfftw_mpi
current:MPIRUN:mpirun -machinefile _HOSTS_ -envall -np _NP_  _EXEC_

cat parallel_options

setenv USE_REMOTE 1
setenv MPI_REMOTE 0           #  change this by hand after siteconfig !!!
setenv WIEN_GRANULARITY 1
setenv WIEN_MPIRUN "mpirun -machinefile _HOSTS_ -envall -np _NP_  _EXEC_"

and for mpi jobs insert the following line:

cp  $TMPDIR/machines mpd.hosts