Tuesday, 23 November 2010
NOTES for Siesta compilation with the Intel V11 compiler

The Intel V11 compiler seems to have trouble compiling some of the
constructs in the FoX library. We are working on finding workarounds,
but for now it might be necessary to deactivate the FoX library in the
Siesta building process. To do so, insert the line

DUMMY_FOX= --enable-dummy

in your arch.make file, and recompile Siesta (i.e, "make clean; make").

Deactivating the FoX library has two consequences:

--  No SystemLabel.xml file is produced

--  No pdos.xml file is produced, but the old-style xml file
    SystemLabel.PDOS is still produced (by the stand-alone wxml library
    which is still part of the Siesta distribution). The information
    in this file should be the same as in pdos.xml.

NOTE: Depending on the patch-level of your compiler, you might be able
to compile the FoX library turning off optimization. To do so, make
sure that an appropriate line

FFLAGS_DEBUG= -g -O0    # whatever options you might need

appears in the arch.make file, and replace the following 
section in the main Makefile:

$(FoX_configured):
    (cd FoX; touch arch.make ; \
         CONFIGURE="$(VPATH)/FoX/configure"; \
         $$CONFIGURE VPATH="$(VPATH)/FoX" \
         FC="$(FC_SERIAL)" FCFLAGS="$(FFLAGS)" \
         --enable-wcml $(DUMMY_FOX) || false )

by

$(FoX_configured):
    (cd FoX; touch arch.make ; \
         CONFIGURE="$(VPATH)/FoX/configure"; \
         $$CONFIGURE VPATH="$(VPATH)/FoX" \
         FC="$(FC_SERIAL)" FCFLAGS="$(FFLAGS_DEBUG)" \
         --enable-wcml $(DUMMY_FOX) || false )

NOTE: Make sure that the space before "(cd FoX  " is actually a TAB.