I compiled the program with mpif90: cluster Intel Xeon E5472 / Linux x86-64 / mvapich -rev2368 (Infiniband) / Intel Compiler 10.1.008.
Executable file vasp is creating. However, I received bad output result (this example solve on other cluster without problems):
N E dE d eps ncg rms rms(c)
DAV: 1 0.252670748443E+01 0.25267E+01 -0.56691E+03 976 0.111E+03
DAV: 2 -0.201936552391E+02 -0.22720E+02 -0.21408E+02 1456 0.126E+02
DAV: 3 -0.203468874159E+02 -0.15323E+00 -0.15323E+00 1024 0.140E+01
DAV: 4 -0.203471728609E+02 -0.28545E-03 -0.28545E-03 1392 0.600E-01
DAV: 5 -0.203471730432E+02 -0.18236E-06 -0.18240E-06 968 0.766E-03
BRMIX: very serious problems
the old and the new charge density differ
old charge density: 8.08838 new 8.03933
0.569E+00
My Makefile for 4.6.31 version:
.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Intel Fortran compiler for ITANIUM 2 systems
#
# The makefile was tested only under Linux on Intel platforms
#
#
# it might be required to change some of library pathes, since
# LINUX installation vary a lot
# Hence check ***ALL**** options in this makefile very carefully
#-----------------------------------------------------------------------
#
# BLAS must be installed and properly functioning on the machine
# there are several options:
# 1) very slow but works:
# retrieve the lapackage from ftp.netlib.org
# and compile the blas routines (BLAS/SRC directory)
# please use g77 or f77 for the compilation. When I tried to
# use pgf77 or pgf90 for BLAS, VASP hang up when calling
# ZHEEV (however this was with lapack 1.1 now I use lapack 2.0)
# 2) most desirable: get an optimized BLAS
#
# the two most reliable packages around are presently:
# 3a) Intels own optimised BLAS (PIII, P4, Itanium)
# http://developer.intel.com/software/products/mkl/
# this is really excellent when you use Intel CPU's
#
# 3b) or obtain the atlas based BLAS routines
# http://math-atlas.sourceforge.net/
# you certainly need atlas on the Athlon, since the mkl
# routines are not optimal on the Athlon.
# If you want to use atlas based BLAS, check the lines around LIB=
#
# 3c) a little bit faster than mkl and atls (5 GFlops on Itanium 2, 1.3 GHz)
# Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
# libgoto_it2-r0.9.so seems to be buggy however !!
#
#-----------------------------------------------------------------------
# all CPP processed fortran files have the extension .f
SUFFIX=.f90
#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
#FC=efc
#fortran linker
#FCL=$(FC)
#-----------------------------------------------------------------------
# whereis CPP ?? (I need CPP, can't use gcc with proper options)
# that's the location of gcc for SUSE 5.3
#
# CPP_ = /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C
#
# that's probably the right line for some Red Hat distribution:
#
# CPP_ = /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C
#
# SUSE X.X, maybe some Red Hat distributions:
CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX)
#-----------------------------------------------------------------------
# possible options for CPP:
# NGXhalf charge density reduced in X direction
# wNGXhalf gamma point only reduced in X direction
# avoidalloc avoid ALLOCATE if possible
# IFC work around some IFC bugs
# CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4
# RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (usually faster)
# RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (faster on P4)
#-----------------------------------------------------------------------
#CPP = $(CPP_) -DHOST=\"LinuxEFC_mkl\" \
# -Dkind8 -DNGXhalf -DCACHE_SIZE=16000 -DPGF90 -Davoidalloc \
# -DRPROMU_DGEMV -DRACCMU_DGEMV -DNBLK_default=64 -Duse_cray_ptr
#-----------------------------------------------------------------------
# general fortran flags (there must a trailing blank on this line)
# -cm suppress all comment messages
# -w95 suppress messages about use of non-standard Fortran
# -tpp2 optimize for ITANIUM2
# -ftz flush denormal results to 0
# -stack_temps save temporary dynamic arrays on stack instead of heap
# this improves performance, but requires to set stacklimits
# using ulimit or limit
#-----------------------------------------------------------------------
#FFLAGS = -FR -lowercase -cm -w95 -tpp2 -safe_cray_ptr -stack_temps
#FFLAGS = -FR -lowercase -cm -w95 -tpp2 -safe_cray_ptr
FFLAGS = -FR -lowercase -xT -cm -w95
#-----------------------------------------------------------------------
# optimization
# we have tested whether higher optimisation improves performance
# but -O3 seems to result in the best overall performance
# -ip inlining in file
# -ivdep_parallel
#-----------------------------------------------------------------------
# best (unroll0 improves performance slightly, without unroll0 compilations
# fails for a couple of files)
#OFLAG=-O3 -unroll0 -ivdep_parallel -fno-alias
OFLAG=-O2
OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG = -O0
INLINE = $(OFLAG)
#-----------------------------------------------------------------------
# the following lines specify the position of BLAS and LAPACK
#-----------------------------------------------------------------------
# Atlas based libraries
#ATLASHOME= $(HOME)/archives/Linux_IA64Itan_2/lib/
# use specific libraries (default library path points to other libraries)
#BLAS= -L$(ATLASHOME) $(ATLASHOME)/libf77blas.a $(ATLASHOME)/libatlas.a
# use the mkl Intel libraries for Itanium (www.intel.com)
# set -DRPROMU_DGEMV -DRACCMU_DGEMV -DNBLK_default=64
# in the CPP lines
#BLAS=-L/opt/intel/mkl/9.0/lib/em64t/ -lguide
#BLAS=-L/opt/intel/mkl/9.0/lib/em64t/ -lmkl_ipf -lguide
#BLAS=-L/opt/intel/mkl/9.0/lib/em64t/ -lmkl_i2p -lmkl_vml_i2p -lguide
#BLAS=-L/opt/intel/mkl/9.0/lib/64/ -lguide
# Kazushige Goto's BLAS seem to be buggy as of r0.9
# please do not use it
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
#BLAS = /opt/libs/libgoto-it2/libgoto_it2-r0.95.so
# LAPACK, simplest use vasp.4.lib/lapack_double
LAPACK= ../vasp.4.lib/lapack_double.o
BLAS = ../vasp.4.lib/blas.o
# use atlas optimized part of lapack
#LAPACK= ../vasp.4.lib/lapack_atlas.o -llapack -lcblas
# use the mkl Intel lapack
#LAPACK= -L/opt/intel/mkl/9.0/lib/em64t/ -lmkl_lapack64
#LAPACK= -L/opt/intel/mkl/9.0/lib/em64t/ -lmkl_lapack
#-----------------------------------------------------------------------
LIB = -L../vasp.4.lib -ldmy \
../vasp.4.lib/linpack_double.o $(LAPACK) \
$(BLAS)
# options for linking (for compiler version 6.X) nothing is required
LINK =
#-----------------------------------------------------------------------
# fft libraries:
# VASP.4.6 can use fftw.30 (http://www.fftw.org)
# since this version is faster on P4 machines, we recommend to use it
#-----------------------------------------------------------------------
#FFT3D = fft3dfurth.o fft3dlib.o
# fftw is a little bit slower than fft3dfurth on Itanium (cheers Juergen)
#FFT3D = fftw3d.o fft3dlib.o /opt/libs/fftw-3.0.1/lib/libfftw3.a
#=======================================================================
# MPI section, uncomment the following lines
#
# one comment for users of mpich or lam:
# You must *not* compile mpi with g77/f77, because f77/g77
# appends *two* underscores to symbols that contain already an
# underscore (i.e. MPI_SEND becomes mpi_send__). The ifc/efc
# compiler however appends only one underscore.
# Precompiled mpi version usually do not work !!!
#
# lam-7.0.4 has been used and configured using
# ./configure -prefix /opt/libs/lam-7.0.4 -with-fc=efc --with-f77flags=-O \
# --without-romio
#
# please note that you might be able to use a lam or mpich version
# compiled with f77/g77, but then you need to add the following
# options: -Msecond_underscore (compilation) and -g77libs (linking)
#
# !!! Please do not send me any queries on how to install MPI, we will
# certainly not answer them !!!!
#=======================================================================
#-----------------------------------------------------------------------
# fortran linker for mpi: if you use LAM and compiled it with the options
# suggested above, you can use the following line
#-----------------------------------------------------------------------
FC=mpif90
#fortran linker
FCL=$(FC)
#-----------------------------------------------------------------------
# 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 = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \
-Dkind8 -DNGZhalf -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \
-DMPI_BLOCK=500 -DPROC_GROUP=8 \
-DRPROMU_DGEMV -DRACCMU_DGEMV
#-----------------------------------------------------------------------
# location of SCALAPACK
# if you do not use SCALAPACK simply uncomment the line SCA
#-----------------------------------------------------------------------
BLACS=$(HOME)/archives/SCALAPACK/BLACS/
SCA_=$(HOME)/archives/SCALAPACK/SCALAPACK
SCA= $(SCA_)/libscalapack.a \
$(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a
SCA=
#-----------------------------------------------------------------------
# libraries for mpi
#-----------------------------------------------------------------------
#LIB = -L../vasp.4.lib -ldmy \
# ../vasp.4.lib/linpack_double.o $(LAPACK) \
# $(SCA) $(BLAS)
# FFT: fftmpi.o with fft3dlib of Juergen Furthmueller
FFT3D = fftmpi.o fftmpi_map.o fft3dlib.o
# fftw.3.0 is slighly faster and should be used if available
#FFT3D = fftmpiw.o fftmpi_map.o fft3dlib.o /opt/libs/fftw-3.0/lib/libfftw3.a
#-----------------------------------------------------------------------
# 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 setex.o radial.o \
pseudo.o mgrid.o mkpoints.o wave.o wave_mpi.o $(BASIC) \
nonl.o nonlr.o dfast.o choleski2.o \
mix.o charge.o xcgrad.o xcspin.o potex1.o potex2.o \
metagga.o constrmag.o pot.o cl_shift.o force.o dos.o elf.o \
tet.o hamil.o steep.o \
chain.o dyna.o relativistic.o LDApU.o sphpro.o paw.o us.o \
ebs.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 \
dipol.o xclib.o chgloc.o subrot.o optreal.o davidson.o \
edtest.o electron.o shm.o pardens.o paircorrection.o \
optics.o constr_cell_relax.o stm.o finite_diff.o \
elpol.o setlocalpp.o aedens.o
INC=
vasp: $(SOURCE) $(FFT3D) $(INC) main.o
rm -f vasp
$(FCL) -o vasp $(LINK) main.o $(SOURCE) $(FFT3D) $(LIB)
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) $(LIB)
clean:
-rm -f *.f *.o *.L ; touch *.F
main.o: main$(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
#-----------------------------------------------------------------------
#
# efc 7.1 seems to be reasonably buggy
fft3dfurth.o : fft3dfurth.F
$(CPP)
$(FC) $(FFLAGS) -O2 -c $*$(SUFFIX)
fftmpi.o : fftmpi.F
$(CPP)
$(FC) $(FFLAGS) -O2 -c $*$(SUFFIX)
symlib.o : symlib.F
$(CPP)
$(FC) $(FFLAGS) -O1 -c $*$(SUFFIX)
symmetry.o : symmetry.F
$(CPP)
$(FC) $(FFLAGS) -O1 -c $*$(SUFFIX)
dynbr.o : dynbr.F
$(CPP)
$(FC) $(FFLAGS) -O1 -c $*$(SUFFIX)
broyden.o : broyden.F
$(CPP)
$(FC) $(FFLAGS) -O1 -c $*$(SUFFIX)
us.o : us.F
$(CPP)
$(FC) $(FFLAGS) -O1 -c $*$(SUFFIX)
wave.o : wave.F
$(CPP)
$(FC) $(FFLAGS) -O0 -c $*$(SUFFIX)
LDApU.o : LDApU.F
$(CPP)
$(FC) $(FFLAGS) -O2 -c $*$(SUFFIX)
Please, help me to solve this problem.
Thank you in advance for your help,
srccmsu
