Siesta

From UF HPC Wiki

Siesta has been compiled for a number of different situations...

Version	Compiler	MPI	Location
Siesta 2.0	Intel 9	OpenMPI 1.2.2	/apps/siesta/2.0/ompi/1.2.2/siesta
Siesta 2.0	Intel 10	MVAPICH 0.9.9	/apps/siesta/2.0/mvapich/0.9.9/siesta

Sample PBS/Torque Submission Script

The sample PBS script can now be found on the PBS Sample Job Scripts page.

Intel 10 + MVAPICH 0.9.9

Notes:

1. You must set your MPI environment to "mvapich_intel10-0.9.9" using the command "mpi-selector --set mvapich_intel10-0.9.9". You must then log out and log back in for the new settings to take effect.
2. The executable was built using locally compiled BLACS, ScaLAPack, and the Goto BLAS library (1.2.6).

Siesta arch.make File

SIESTA_ARCH=intel-mkl-mpi
#
# Intel fortran compiler for linux with mkl optimized blas and lapack
#
# Be sure to experiment with different optimization options.
# You have quite a number of combinations to try...
#
FC=mpif90 
#
FFLAGS= -w 
FFLAGS= -w -mp1 -axW -O3
FFLAGS_DEBUG= -g 
LDFLAGS=
COMP_LIBS=
RANLIB=echo
#
NETCDF_LIBS=
NETCDF_INTERFACE=
DEFS_CDF=
#
KINDS=4 8
MPI_INTERFACE=libmpi_f90.a
MPI_INCLUDE=
MPI_LIBS=
DEFS_MPI=-DMPI
#
MKLLIBDIR = /opt/intel/mkl/10.0.2.018/lib/em64t
BLACS     = -L/home/taylor/blacs/lib -lBlacs -lBlacsCInit -lBlacsF77Init -lBlacs
SCALAPACK = -L/home/taylor/scalapack/lib -lscalapack
LAPACK    = -lmkl_lapack
BLAS      = -lmkl_sequential 
MKLLIBS   = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core

#
LIBS = -L$(MKLLIBDIR) $(SCALAPACK) $(BLACS) $(LAPACK) $(BLAS) $(MKLLIBS)
SYS=bsd
DEFS= $(DEFS_CDF) $(DEFS_MPI)
#
.F.o:
	$(FC) -c $(FFLAGS)  $(DEFS) $<
.f.o:
	$(FC) -c $(FFLAGS)   $<
.F90.o:
	$(FC) -c $(FFLAGS)  $(DEFS) $<
.f90.o:
	$(FC) -c $(FFLAGS)   $<