problems installing/running VASP 5.2

[lcagide]

Hi everyone,
I am trying to install the VASP 5.2 in a cluster of computers; the compilation runs without any error but when I try to run middle or big calculations, they run during some steps and then they block. For example, if I run a optimization of a small molecule as the water the calculation runs without any problem and the energy obtained is correct but if I try to run a bigger calculation as for example the water on a surface the calculation fall in zombie state after some steps.

Can anyone help me?

This is the makefile that I used in the compilation:

.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------

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

#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
FC=mpif77
FCL=$(FC)


#-----------------------------------------------------------------------

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

#-----------------------------------------------------------------------

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

#-----------------------------------------------------------------------

FFLAGS = -ffree-form -ffree-line-length-0

#-----------------------------------------------------------------------

OFLAG=-O2

OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG = -ffree-form -O0
INLINE = $(OFLAG)

#-----------------------------------------------------------------------
BLAS=/usr/lib/libblas.a /usr/lib/libatlas.a

LAPACK= ../vasp.5.lib/lapack_double.o

#-----------------------------------------------------------------------

LIB = -L../vasp.5.lib -ldmy \
../vasp.5.lib/linpack_double.o $(LAPACK) \
$(BLAS)

# options for linking, nothing is required (usually)
LINK =

#-----------------------------------------------------------------------

CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \
-Dkind8 -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf \
-DMPI_BLOCK=8000 -DRPROMU_DGEMV -DRACCMU_DGEMV

#-----------------------------------------------------------------------
# location of SCALAPACK

SCA=

#-----------------------------------------------------------------------
FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.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 dimer.o dynmat.o neb.o lanczos.o sd.o cg.o qm.o \
instanton.o lbfgs.o bfgs.o fire.o opt.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
#
#
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
#-----------------------------------------------------------------------

fft3dlib.o : fft3dlib.F
$(CPP)
$(FC) -ffree-form -lowercase -O2 -c $*$(SUFFIX)
fft3dfurth.o : fft3dfurth.F
$(CPP)
$(FC) -ffree-form -lowercase -O1 -c $*$(SUFFIX)

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

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

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

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

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

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

asa.o : asa.F
$(CPP)
$(FC) -ffree-line-length-none -ffree-form -lowercase -O1 -c $*$(SUFFIX)

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

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

LDApU.o : LDApU.F
$(CPP)
$(FC) -ffree-form -lowercase -O2 -c $*$(SUFFIX)

[alex]

The exe should be ok. This behaviour indicates some memory challange. Provide the INCAR & POSCAR, please.

Cheers,

alex

[lcagide]

Hello Alex,

Thank very much for your answer,

These are the INCAR and POSCARs that I am using:

INCAR:

Teste Au321
Startparameter for this run
NWRITE = 2
ISTART = 0
GGA = 91
PREC = high
ENCUT = 415.0

Electronic Relaxation
EDIFF = 0.1E-06
LREAL = Auto

Ionic relaxation
IBRION = 2
ISIF = 2
NSW = 900
POTIM = 0.05


Electronic relaxation 2 (details)
ALGO = FAST


DOS related values:
ISMEAR = 0 ; SIGMA = 0.01
EMIN = -15 ; EMAX = 0

Write flags
LWAVE = F do not write write WAVECAR
LCHARG = F do not write CHGCAR

POSCAR: Water on Pd(111)

Pd - (111)
1.00000000000
5.5960430569 0.0000000000 0.0000000000
-2.7980215285 4.8463151736 0.0000000000
0.0000000000 0.0000000000 20.5611750468
2 1 16
Selective dynamics
Cartesian
0.70000 0.70000 8.06064 T T T
-0.70000 0.70000 8.06064 T T T
0.00000 0.00000 8.06064 T T T
0.00000 0.00000 6.82618 T T T
-1.39901 2.42315 6.82618 T T T
2.79802 0.00000 6.82618 T T T
1.39901 2.42315 6.82618 T T T
1.39901 0.80772 4.54048 T T T
0.00000 3.23088 4.54048 T T T
4.19703 0.80772 4.54048 T T T
2.79802 3.23088 4.54048 T T T
0.00000 1.61544 2.28457 F F F
-1.39901 4.03860 2.28457 F F F
2.79802 1.61544 2.28457 F F F
1.39901 4.03860 2.28457 F F F
0.00000 0.00000 0.00000 F F F
-1.39901 2.42315 0.00000 F F F
2.79802 0.00000 0.00000 F F F
1.39901 2.42315 0.00000 F F F

POSCAR: (H2 molecule)

H2 gas
1.00000000000000
5.0508 0.0000 0.0000
-1.6836 6.2995 0.0000
0.0000 0.0000 18.0000
2
Selective dynamics
Cartesian
0.00000 0.00000 0.74000 T T T
0.00000 0.00000 0.00000 T T T

Luis,