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VASP 5.2.2 Parallel Compilation - Execution fails with no error

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VASP 5.2.2 Parallel Compilation - Execution fails with no error

Posted: Thu Aug 20, 2009 2:56 pm
by sgowtham
Dear fellow VASP users,

We have previously compiled and ran VASP 4.6.x in parallel fashion on our beowulf linux cluster - Intel Pentium 4 3.0GHz, intel v9.1 series of compilers with MKL, MPICH 1.2.7p1

However, with VASP 5.2.2, the parallel compilation goes fine with no errors but when running a calculation with NPROC=2,4,8,16, ... the calculation hangs at the first iteration of SCF with no error message. I am attaching the Makefile used below for your reference. If some one could please point out my mistake(s), I would greatly appreciate it.

Best regards,
gowtham

Code: Select all

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

#
# FORTRAN Compiler and Linker
FC=mpif90
FCL=$(FC)

#
# General FORTRAN flags  (there must a trailing blank on this line)
FFLAGS =  -FR -lowercase -assume byterecl  

#
# Optimization
OFLAG=-O3 -axW   
OFLAG2=-O1 -axW   
OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG  = -FR -O0
INLINE = $(OFLAG)

#
# Following lines specify the position of BLAS  and LAPACK on P4
# Use the MKL Intel libraries for P4 (www.intel.com)
# set -DRPROMU_DGEMV  -DRACCMU_DGEMV in the CPP lines
BLAS=-L/home/local/intel/cmkl/9.0.017/lib/emt64t -lmkl_em64t
BLACS=-L/home/local/intel/cmkl/9.0.017/lib/em64t -lmkl_blacs
GUIDE=-L/home/local/intel/cmkl/9.0.017/lib/em64t -lguide
PTHREAD=-L/home/local/intel/cmkl/9.0.017/lib/em64t -lpthread
SCALAPACK=-L/home/local/intel/cmkl/9.0.017/lib/em64t -lmkl_scalapack

#
# Use LAPACK supplied by Intel MKL as well as by VASP Libraries
LAPACK=-L/home/local/intel/cmkl/9.0.017/lib/em64t -lmkl_lapack64 \
       ../vasp.5.lib/lapack_double.o

#
# Compiler version 7.0 generates some vector statments which are located
# in the svml library, add the LIBPATH and the library (just in case)
LINK=-L/home/local/intel/fce/9.1.043/lib -lsvml

#
CPP_ =  ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX)

#
# Additional options for CPP in parallel version (see also above):
# NGZhalf               charge density   reduced in Z direction
# wNGZhalf              gamma point only reduced in Z direction
# scaLAPACK             use scaLAPACK (usually slower on 100 Mbit Net)
CPP    = $(CPP_) -DMPI  -DHOST=\"RAMA_EM64T_ROCKS421_RHELAS44_INTEL9XX\" \
        -DIFC -Dkind8 -DNGZhalf -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \
        -DMPI_BLOCK=500 -DPROC_GROUP=8 -DRPROMU_DGEMV -DRACCMU_DGEMV

# CPP     = $(CPP_)  -DHOST=\"LinuxIFC\" \
#          -Dkind8 -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf \
#          -DRPROMU_DGEMV  -DRACCMU_DGEMV

#
# Libraries for MPI
LIB  = -L../vasp.5.lib -ldmy ../vasp.5.lib/linpack_double.o \
       $(LAPACK) $(SCA) $(BLAS) $(BLACS) $(GUIDE) $(SCALAPACK) $(PTHREAD)

#
# FFT Libraries
# FFT: fftmpi.o with fft3dlib of Juergen Furthmueller
# FFT3D   = fft3dfurth.o fft3dlib.o
FFT3D   = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o 

SCA=

#
# 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)

# special rules
#-----------------------------------------------------------------------
# these special rules are cummulative (that is once failed
#   in one compiler version, stays in the list forever)
# -tpp5|6|7 P, PII-PIII, PIV
# -xW use SIMD (does not pay of on PII, since fft3d uses double prec)
# all other options do no affect the code performance since -O1 is used

#
# Added to overcome abrupt hanging of parallel runs
# http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?2.5010
# Mon, 10 Aug 2009 10:10:01 -0400
fftmpi.o : fftmpi.F 
	$(CPP)
	$(FC) $(FFLAGS) $(OFLAG2) $(INCS) -c $*$(SUFFIX) 
fftmpi_map.o : fftmpi_map.F 
	$(CPP)
	$(FC) $(FFLAGS) $(OFLAG2) $(INCS) -c $*$(SUFFIX)
#
fft3dlib.o : fft3dlib.F
	$(CPP)
#	$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
	$(FC) -FR -lowercase -O1 -tpp7 -xW -prefetch- -unroll0 -vec_report3 -c $*$(SUFFIX)
fft3dfurth.o : fft3dfurth.F
	$(CPP)
	$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

radial.o : radial.F
	$(CPP)
	$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

symlib.o : symlib.F
	$(CPP)
	$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

symmetry.o : symmetry.F
	$(CPP)
	$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

wave_mpi.o : wave_mpi.F
	$(CPP)
	$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

wave.o : wave.F
	$(CPP)
	$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

dynbr.o : dynbr.F
	$(CPP)
	$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

asa.o : asa.F
	$(CPP)
	$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

broyden.o : broyden.F
	$(CPP)
	$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)

us.o : us.F
	$(CPP)
	$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

LDApU.o : LDApU.F
	$(CPP)
	$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
# Added to overcome LAPACK ZPORTF Routine failure
# http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?2.10
# Gowtham, Wed Dec 21 23:13:48 EST 2005
mpi.o : mpi.F
	$(CPP)
	$(FC) -FR -lowercase -O0 -c $*$(SUFFIX)

VASP 5.2.2 Parallel Compilation - Execution fails with no error

Posted: Mon Oct 12, 2009 9:12 am
by admin
please check whether your stack size is limited

VASP 5.2.2 Parallel Compilation - Execution fails with no error

Posted: Thu Nov 05, 2009 4:36 am
by sgowtham
Thank you - I seemed to have found a solution and currently running test calculations. If the results produced make physical sense, I will post the Makefile here.

Thanks again :)

Best regards,
gowtham
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