vasp 5.2.2 on Cray XT3

[achuldry]

Dear all,

I have some troubles compiling Vasp 5.2.2 on a Cray XT3 (AMD Opteron CPUs with UNICOS/lc operating system, implementing the Linux kernel and the Catamount lightweight kernel).

The compiler has to be called by the ftn wrapper. ftn -V gives:
pgf90 7.2-4 64-bit target on x86-64 Linux -tp k8-64e

The makefile.cray doesn't work out of the box. After changing FC=f90 for
FC=ftn -target=catamount
the flags -f free or -r2 are not recognised.

The 4.6 vasp version could be compiled with Makefiles similar to those reproduced below (NB: the rules are those given by the makefile.cray of the 5.2.2 version). With the 5.2.2 version the compilation stops with the following message:

eccp_nl_:
1666, Unrolled inner loop 4 times
Generated 5 prefetch instructions for this loop
make: *** No rule to make target `xcgrad.f90', needed by `xcgrad.o'. Stop.

I would be grateful for any pointers !

Kind regards,
Anne-Christine

*********************************************
vasp.5.2 Makefile
*********************************************

#-----------------------------------------------------------------------
# Makefile for CRAY
#-----------------------------------------------------------------------

# all CPP processed fortran files have the extension .f
SUFFIX=.f90

# fortran compiler
FC=ftn -target=catamount
CC=cc -target=catamount
FCL=$(FC)
# C-preprocessor
# preprocessor define any of the flags given below
# single_precission single precission BLAS/LAPACK calls
# vector
# essl use ESSL call sequence for DSYGV
# NGXhalf charge density reduced in X direction
# NGZhalf charge density reduced in Z direction
# wNGXhalf gamma point only reduced in X direction
# wNGZhalf gamma point only reduced in Z direction
#CPP = -/lib/cpp -C -P -DHOST=\"Cray\" \
# -Dsingle_BLAS -Dkind8 -DNGXhalf -Dvector -DUSE_ERF $*.F >$*.f


CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX)
CPP = $(CPP_) -DHOST=\"Cray_XT3\" -DMPI -Duse_collective -Dkind8 \
-DCACHE_SIZE=32768 -DPGF90 -Davoidalloc -DscaLAPACK



# general fortran flags
FFLAGS = -tp k8-64e -Mextend -Mfree -Mcray=pointer -I/apps/fftw/fftw-3.1.2_PE1.5.47/include/
# optimization
OFLAG = -fastsse -Mipa=fast -Minfo=opt,inline,ipa
OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG =
INLINE = $(OFLAG)
#INLINE = -O3,inline3

# options for linking
#BLAS = -lsci
BLAS = -lacml


LINK = -tp k8-64e
#LIB = ../vasp.5.lib/linpack_single.o ../vasp.5.lib/lapack_single.o -L../vasp.5.lib -ldmy -lsci


LIB = -L../vasp.4.lib -ldmy \
../vasp.4.lib/linpack_double.o $(LAPACK) \
$(BLAS)

FFT3D = fft3dfurth.o fft3dlib.o
#FFT3D = fft3dcray.o fftlib.o
FFT3D = fft3dfurth.o fft3dlib.o
FFT3D = fftw3d.o fft3dlib.o
FFT3D = fftmpi.o fftmpi_map.o fft3dlib.o



#-----------------------------------------------------------------------
# general rules and compile lines
#-----------------------------------------------------------------------
BASIC= symmetry.o symlib.o lattlib.o random.o

SOURCE= base.o mpi.o smart_allocate.o xml.o \
constant.o jacobi.o main_mpi.o scala.o \
asa.o lattice.o poscar.o ini.o xclib.o xclib_grad.o \
radial.o pseudo.o mgrid.o gridq.o ebs.o \
mkpoints.o wave.o wave_mpi.o wave_high.o \
$(BASIC) nonl.o nonlr.o nonl_high.o dfast.o choleski2.o \
mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o \
metagga.o constrmag.o cl_shift.o relativistic.o LDApU.o \
paw_base.o egrad.o pawsym.o pawfock.o pawlhf.o paw.o \
mkpoints_full.o charge.o dipol.o pot.o \
dos.o elf.o tet.o tetweight.o hamil_rot.o \
steep.o chain.o dyna.o sphpro.o us.o core_rel.o \
aedens.o wavpre.o wavpre_noio.o broyden.o \
dynbr.o rmm-diis.o reader.o writer.o tutor.o xml_writer.o \
brent.o stufak.o fileio.o opergrid.o stepver.o \
chgloc.o fast_aug.o fock.o mkpoints_change.o sym_grad.o \
mymath.o internals.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \
hamil_high.o nmr.o force.o \
pead.o subrot.o subrot_scf.o pwlhf.o gw_model.o optreal.o davidson.o \
electron.o rot.o electron_all.o shm.o pardens.o paircorrection.o \
optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o \
hamil_lr.o rmm-diis_lr.o subrot_cluster.o subrot_lr.o \
lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o \
linear_optics.o linear_response.o \
setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o \
ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o \
ump2.o bse.o acfdt.o chi.o sydmat.o

INC=

vasp: $(SOURCE) $(FFT3D) $(INC) main.o
rm -f vasp
$(FCL) -o vasp main.o $(SOURCE) $(FFT3D) $(LIB) $(LINK)
makeparam: $(SOURCE) $(FFT3D) makeparam.o main.F $(INC)
$(FCL) -o makeparam $(LINK) makeparam.o $(SOURCE) $(FFT3D) $(LIB)
zgemmtest: zgemmtest.o base.o random.o $(INC)
$(FCL) -o zgemmtest $(LINK) zgemmtest.o random.o base.o $(LIB)
dgemmtest: dgemmtest.o base.o random.o $(INC)
$(FCL) -o dgemmtest $(LINK) dgemmtest.o random.o base.o $(LIB)
ffttest: base.o smart_allocate.o mpi.o mgrid.o random.o ffttest.o $(FFT3D) $(INC)
$(FCL) -o ffttest $(LINK) ffttest.o mpi.o mgrid.o random.o smart_allocate.o base.o $(FFT3D) $(LIB)
kpoints: $(SOURCE) $(FFT3D) makekpoints.o main.F $(INC)
$(FCL) -o kpoints $(LINK) makekpoints.o $(SOURCE) $(FFT3D) $(LIB)

clean:
-rm -f *.g *.f *.o *.L *.mod ; touch *.F

main.o: main$(SUFFIX)
$(FC) $(FFLAGS)$(DEBUG) $(INCS) -c main$(SUFFIX)
xcgrad.o: xcgrad$(SUFFIX)
$(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcgrad$(SUFFIX)
xcspin.o: xcspin$(SUFFIX)
$(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcspin$(SUFFIX)

makeparam.o: makeparam$(SUFFIX)
$(FC) $(FFLAGS)$(DEBUG) $(INCS) -c makeparam$(SUFFIX)

makeparam$(SUFFIX): makeparam.F main.F
#
# MIND: I do not have a full dependency list for the include
# and MODULES: here are only the minimal basic dependencies
# if one strucuture is changed then touch_dep must be called
# with the corresponding name of the structure
#
base.o: base.inc base.F
mgrid.o: mgrid.inc mgrid.F
constant.o: constant.inc constant.F
lattice.o: lattice.inc lattice.F
setex.o: setexm.inc setex.F
pseudo.o: pseudo.inc pseudo.F
poscar.o: poscar.inc poscar.F
mkpoints.o: mkpoints.inc mkpoints.F
wave.o: wave.inc wave.F
nonl.o: nonl.inc nonl.F
nonlr.o: nonlr.inc nonlr.F

$(OBJ_HIGH):
$(CPP)
$(FC) $(FFLAGS) $(OFLAG_HIGH) $(INCS) -c $*$(SUFFIX)
$(OBJ_NOOPT):
$(CPP)
$(FC) $(FFLAGS) $(INCS) -c $*$(SUFFIX)

fft3dlib_f77.o: fft3dlib_f77.F
$(CPP)
$(F77) $(FFLAGS_F77) -c $*$(SUFFIX)

.F.o:
$(CPP)
$(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)
.F$(SUFFIX):
$(CPP)
$(SUFFIX).o:
$(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)


*********************************************
vasp.5.lib Makefile (compiles fine)
*********************************************
.SUFFIXES: .inc .f .F
#-----------------------------------------------------------------------
# Makefile for CRAY
#-----------------------------------------------------------------------

# fortran compiler
FC=ftn -target=catamount
# C-preprocessor
CPP= gcc -E -P -C $*.F >$*.f

CC= cc -target=catamount


CFLAGS = -O2
FFLAGS = -fastsse -tp k8-64e -Minfo=opt,inline,ipa -Mcray=pointer
FREE = -Mfree

#DOBJ = preclib.o timing.fujitsu.o diolib.o dlexlib.o drdatab.o crayerrf.o \
# sclock_cray.o

DOBJ = preclib.o timing_.o derrf_.o dclock_.o diolib.o dlexlib.o drdatab.o


#-----------------------------------------------------------------------
# general rules
#-----------------------------------------------------------------------

libdmy.a: $(DOBJ) lapack_double.o linpack_double.o
-rm libdmy.a
ar vq libdmy.a $(DOBJ)

# files which do not require autodouble
lapack_double.o: lapack_double.f
$(FC) $(FFLAGS) $(NOFREE) -c lapack_double.f
lapack_single.o: lapack_single.f
$(FC) $(FFLAGS) $(NOFREE) -c lapack_single.f
linpack_double.o: linpack_double.f
$(FC) $(FFLAGS) $(NOFREE) -c linpack_double.f
linpack_single.o: linpack_single.f
$(FC) $(FFLAGS) $(NOFREE) -c linpack_single.f

.c.o:
$(CC) $(CFLAGS) -c $*.c
.F.o:
$(CPP)
$(FC) $(FFLAGS) $(FREE) $(INCS) -c $*.f
.F.f:
$(CPP)
.f.o:
$(FC) $(FFLAGS) $(FREE) $(INCS) -c $*.f

[pafell]

I's move all compiler switches from FC to FFLAGS, so you'd have sth like
FC=ftn
FFLAGS= -target=catamount -tp k8-64e -Mextend -Mfree -Mcray=pointer -I/apps/fftw/fftw-3.1.2_PE1.5.47/include/
You can also add other parameters as well (-f free or whatever).
This won't help (I think) but this is for starters as a "good practice".

Now what is strange to me, you say that compilation stops on xcgrad.f90. What about hamil.f90 and all other previous files? They also can't be built with your makefile as there's no rule to make .f90 files (using preprocessor).

What I suggest, take for starters makefile.linux_pg - it's makefile for linux machine with PG fortran compiler.
Other way is to change back in your makefile SUFFIX from .f90 to .f.

And ALWAYS after doing any changes to makefile (other than changing FCL parameters) before compiling do "make clean" to have all "parts" compiled the same way.

[achuldry]

Dear pafell,

Thanks for your suggestions, it seems to be working now !

[pafell]

I'm glad I could help.

Regards,
Pawel