Hi,

Downloaded the current version (called exciting.hydrogen.9.10.tar.gz) and tried to build it on our Cray XT6

I managed to get the code to compile, with all versions, MPI, SMP, SMP/MPI and serial.

The make.inc looks like

#Cray XT6, with PrgEnv-pgi and xt-libsci loaded
F90=ftn
F77=$(F90)
F90_OPTS = -fast
F77_OPTS = -fast
CPP_ON_OPT = -Mpreprocess -DXS -DISO -DTETRA
LIB_ARP =libarpack.a
LIB_LPK = -L./
LIB_FFT = fftlib.a
LIB_BZINT= libbzint.a

LIBS= $(LIB_ARP) $(LIB_LPK) $(LIB_FFT) $(LIB_BZINT)

F90_DEBUGOPTS=-g -ftrace=full
F77_DEBUGOPTS=-g -ftrace=full

#Ignore if you don't have MPI or smplibs

MPIF90=ftn
MPIF90_OPTS=$(F90_OPTS) $(CPP_ON_OPT) -DMPI -DMPIRHO -DMPISEC

F77MT=$(F90)
F90MT=$(F77)
SMP_LIBS= $(LIBS) -mp
SMPF90_OPTS=$(F90_OPTS) -mp
SMPF77_OPTS=$(SMPF90_OPTS) -mp

MPIF90MT=$(MPIF90)
MPIF90MT_OPTS=$(MPIF90_OPTS)

USE_SYS_LAPACK=true
BUILDMPI=true
BUILDSMP=true

There seemed to be a a problem with the src/species makefile in that I needed to add

../src_inputparser/modinputdom.f90 ../src_inputparser/inputmodules.f90

to the speciesbin line otherwise species would not build (it was missing some dependancies). I guess that is something of a general problem?

The Lapack is provided by cray's libsci which is a combination of ACML and gotoblas. Generally on the Cray as we have 24 cores per node hybrid openMP and MPI seems to work well, but from another post on this forum arpack is not threaded, so that could be something of a bottleneck?

I will try to run some examples to check everything is working.