Parallel Installation Issue (Intel 14, OpenMPI 1.7.4, FFTW 3.3.2, VASP 5.3.3)

Questions regarding compilation of VASP on various platforms.

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Parallel Installation Issue (Intel 14, OpenMPI 1.7.4, FFTW 3.3.2, VASP 5.3.3)

Postby Lev Lafayette » Fri Jul 11, 2014 5:43 am

Hi VASPers,

I'm having a few issues with a parallel installation and I hope you can point me in the right direction.


These are the steps I've done.

- - -
module list
Currently Loaded Modulefiles:
1) intel/14.0.0 2) openmpi-intel/1.7.4 3) fftw/3.3.2-intel
cd vasp.5.lib
make
make: `libdmy.a' is up to date.
cd ../vasp,5.3
make
..
..
fftmpiw.F(440): error #6460: This is not a field name that is defined in the encompassing structure. [NODE_ME]
IF (GRID%COMM%NODE_ME==1) THEN
-----------------------------^
compilation aborted for fftmpiw.f90 (code 1)
make: *** [fftmpiw.o] Error 1
- - -

Makefile minus comments etc follows:

- - -
.SUFFIXES: .inc .f .f90 .F
SUFFIX=.f90
FC=ifort
FCL=$(FC)
CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX)
CPP_=fpp -f_com=no -free -w0 $*.F $*$(SUFFIX)
CPP = $(CPP_) -DHOST=\"LinuxIFC\" \
-DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf \
FFLAGS = -FR -names lowercase -assume byterecl
OFLAG=-O2 -ip
OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG = -FR -O0
INLINE = $(OFLAG)
LAPACK= ../vasp.5.lib/lapack_double.o
LIB = -L../vasp.5.lib -ldmy \
../vasp.5.lib/linpack_double.o $(LAPACK) \
$(BLAS)
LINK =
FFT3D = fft3dfurth.o fft3dlib.o
FC=mpif90
FCL=$(FC)
FFT3D = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o /usr/local/fftw/3.3.2-intel/lib/libfftw3.a
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 mgrid.o xclib.o vdw_nl.o xclib_grad.o \
radial.o pseudo.o gridq.o ebs.o \
mkpoints.o wave.o wave_mpi.o wave_high.o spinsym.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 \
constrmag.o cl_shift.o relativistic.o LDApU.o \
paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o rhfatm.o hyperfine.o paw.o \
mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o pot.o \
dos.o elf.o tet.o tetweight.o hamil_rot.o \
chain.o dyna.o k-proj.o sphpro.o us.o core_rel.o \
aedens.o wavpre.o wavpre_noio.o broyden.o \
dynbr.o hamil_high.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_multipole.o fock.o mkpoints_change.o sym_grad.o \
mymath.o internals.o npt_dynamics.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \
nmr.o pead.o subrot.o subrot_scf.o \
force.o pwlhf.o gw_model.o optreal.o steep.o davidson.o david_inner.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 \
setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o \
mlwf.o ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o \
local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o \
bse_te.o bse.o acfdt.o chi.o sydmat.o dmft.o \
rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o linear_response.o
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
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
mkpoints.o: mkpoints.inc mkpoints.F
wave.o: 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)
fft3dlib.o : fft3dlib.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
fft3dfurth.o : fft3dfurth.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
fftw3d.o : fftw3d.F
$(CPP)
$(FC) -FR -lowercase -O1 $(INCS) -c $*$(SUFFIX)
fftmpi.o : fftmpi.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
fftmpiw.o : fftmpiw.F
$(CPP)
$(FC) -FR -lowercase -O1 $(INCS) -c $*$(SUFFIX)
wave_high.o : wave_high.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
# the following rules are probably no longer required (-O3 seems to work)
wave.o : wave.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
paw.o : paw.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
cl_shift.o : cl_shift.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
us.o : us.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
LDApU.o : LDApU.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
- - -


Thanks in advance!


Lev
<span class='smallblacktext'>[ Edited ]</span>
Last edited by Lev Lafayette on Fri Jul 11, 2014 5:43 am, edited 1 time in total.
Lev Lafayette
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Parallel Installation Issue (Intel 14, OpenMPI 1.7.4, FFTW 3.3.2, VASP 5.3.3)

Postby alex » Fri Jul 11, 2014 8:04 am

Hi Lev,

the fftmpiw.F is the interface for FFTW version of FFT. I'm not sure which version is included with Intel's MKL.

Cheers,

alex
Last edited by alex on Fri Jul 11, 2014 8:04 am, edited 1 time in total.
alex
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Parallel Installation Issue (Intel 14, OpenMPI 1.7.4, FFTW 3.3.2, VASP 5.3.3)

Postby Lev Lafayette » Mon Jul 14, 2014 1:07 am

Hi Alex,

Thanks for the reply. As our makefile should indicate, we're not using the MKL, we're using fftw

FFT3D = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o /usr/local/fftw/3.3.2-intel/lib/libfftw3.a

Not sure why it's coming up with that make error given this..
Last edited by Lev Lafayette on Mon Jul 14, 2014 1:07 am, edited 1 time in total.
Lev Lafayette
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Parallel Installation Issue (Intel 14, OpenMPI 1.7.4, FFTW 3.3.2, VASP 5.3.3)

Postby beck » Sun Jul 20, 2014 5:38 pm

Dear Lev,
did you intend to build a seriell version? Why then compiling the fftmpi file? If you intend to build a parallel version shouldn't you use the -DMPI directive in the CPP-command, and use the intel mpi-compiler (mpif90 or so)? I dont think that the normal ifort will do mpi-compiling out of the box, or am I missing something?

Beck
Last edited by beck on Sun Jul 20, 2014 5:38 pm, edited 1 time in total.
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