VASP 5.2.2 Parallel Compilation - Execution fails with no error
Posted: Thu Aug 20, 2009 2:56 pm
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
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)