I have problem, while compiling VASP-4.6.21 with Intel compilers. My configuration is:
Hardware: Dell-1950 servers with 2*Quad core Intel CPU, 16GB of RAM.
OS: Redhat Enterprise Linux 4 update 5 ES
Software: Intel Compiler (version 10.1.015,Package ID: l_fc_p_10.1.015), Intel MKL (version 10.0.2.018), Intel(R) MPI Library for Linux Version 3.1
(All the path is set in the /etc/bashrc)
FFTW wrapper library:
$cd /opt/intel/mkl/10.0.2.018/interfaces/fftw3xf
$make libem64t compiler=intel
VASP-lib installation steps:
tar -zxvf vasp.new.tar
cd vasp.4.lib
cp makefile.linux_ifc_P4 makefile.intel
I have changed only one line in the "makefile.intel": FC=ifort
$make -f makefile.intel --- and it says:
make: `libdmy.a' is up to date.
VASP installation steps:
cd ../vasp.4.6.21/
cp makefile.linux_ifc_P4 makefile.intel
And the makefile.intel looks as follow:
.SUFFIXES: .inc .f .f90 .F
SUFFIX=.f90
FC=ifort
FCL=$(FC)
CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX)
CPP = $(CPP_) -DHOST=\"LinuxIFC\" \
-Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc \
FFLAGS = -I/opt/intel/mkl/10.0.2.018/include/fftw -FR -lowercase
OFLAG=-O3 -xW -tpp7
OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG = -FR -O0
INLINE = $(OFLAG)
BLAS=-L/opt/intel/mkl/10.0.2.018/lib/em64t -lmkl_intel_lp64 -lmkl_blacs_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread
LAPACK=-L/opt/intel/mkl/10.0.2.018/lib/em64t -lmkl_intel_lp64 -lmkl_blacs_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread
LIB = -L../vasp.4.lib -ldmy \
../vasp.4.lib/linpack_double.o $(LAPACK) \
$(BLAS)
LINK =
FFT3D= fftmpiw.o fftmpi_map.o fft3dlib.o /opt/intel/mkl/10.0.2.018/lib/em64t/libfftw3xf_intel.a
# MPI section
FC=mpiifort
FCL=$(FC)
CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \
-Dkind8 -DNGZhalf -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \
-DMPI_BLOCK=500 -DscaLAPACK
SCA=/opt/intel/mkl/10.0.2.018/lib/em64t/libmkl_scalapack_lp64.a
LIB = -L../vasp.4.lib -ldmy \
../vasp.4.lib/linpack_double.o $(LAPACK) \
$(SCA) $(BLAS)
FFT3D= fftmpiw.o fftmpi_map.o fft3dlib.o /opt/intel/mkl/10.0.2.018/lib/em64t/libfftw3xf_intel.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 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
########################
Now i am getting the following error while compiling "make -f makefile.intel":
r_cell_relax.o stm.o finite_diff.o elpol.o setlocalpp.o fftmpiw.o fftmpi_map.o fft3dlib.o /opt/intel/mkl/10.0.2.018/lib/em64t/libfftw3xf_intel.a -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o -L/opt/intel/mkl/10.0.2.018/lib/em64t -lmkl_intel_lp64 .lmkl_blacs_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread /opt/intel/mkl/10.0.2.018/lib/em64t/libmkl_scalapack_lp64.a -L/opt/intel/mkl/10.0.2.018/lib/em64t -lmkl_intel_lp64 -lmkl_blacs_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lsvml
ld: skipping incompatible ../vasp.4.lib/libdmy.a when searching for -ldmy
ld: cannot find -ldmy
make: *** [vasp] Error 1
I don't know what's the problem?
Am i doing something wrong....
Thanks and regards,
Jigar Halani
Talentain Technologies
