installation problem with vasp.4.5
Posted: Mon Feb 18, 2008 9:57 am
I have to install vasp4.5 in a pc´s clusters Dell, with intel compiler vs 8, the makefile than I have used is makefile.linux_ifc_P4:
.SUFFIXES: .inc .f .f90 .F
SUFFIX=.f90
FC=ifort
FCL=$(FC)
CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*.$(SUFFIX)
CPP = $(CPP_) \
-Dkind8 -DNGXhalf -DCACHE_SIZE=8000 -DPGF90 -Davoidalloc -DRPROMU_DGEMV
FFLAGS = -FR -lowercase -cm -w95
OFLAG=-O1 -axW -tpp7
FLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG = -g -O0
INLINE = $(OFLAG)
ATLASHOME= $(HOME)/VSAP/ATLAS/lib/Linux_Dell/
BLAS= -L$(ATLASHOME) -lf77blas -latlas -L/opt/intel/lib/ -lsvml \
-L/afs/ciemat.es/users/u5599/VSAP/fftw3/lib/ -lfftw3
FFT3D = fft3dfurth.o fft3dlib.o
CPP= $(CPP_) \
-Dkind8 -DNGXhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc -DRPROMU_DGEMV
BLACS=/afs/ciemat.es/users/u5599/VSAP/BLACS
SCA_= /afs/ciemat.es/users/u5599/VSAP/scalapack-1.8.0
SCA= $(SCA_)/scalapack_LINUX.a $(SCA_)/pblas_LINUX.a $(SCA_)/tools_LINUX.a \
$(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a
SCA=
LIB =-L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o \
../vasp.4.lib/lapack_double.o $(SCA) $(BLAS)
LINK =
.....
I make it and the problem is the follow:
./preprocess <main.F | /usr/bin/cpp -P -C -traditional >main..f90 -Dkind8 -DNGXhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc -DRPROMU_DGEMV
ifort -FR -O0 -c main.f90
rm -f vasp
ifort -o vasp main.o base.o mpi.o smart_allocate.o constant.o jacobi.o main_mpi.o scala.o asa.o lattice.o poscar.o ini.o setex.o radial.o pseudo.o mgrid.o mkpoints.o wave.o wave_mpi.o symmetry.o symlib.o lattlib.o random.o nonl.o nonlr.o dfast.o choleski2.o mix.o charge.o xcgrad.o xcspin.o potex1.o potex2.o metagga.o pot.o force.o dos.o elf.o tet.o hamil.o steep.o sphpro.o chain.o dyna.o relativistic.o LDApU.o paw.o us.o ebs.o wavpre.o wavpre_noio.o broyden.o dynbr.o rmm-diis.o reader.o tutor.o brent.o stufak.o fileio.o opergrid.o stepver.o dipol.o xclib.o chgloc.o subrot.o optreal.o davidson.o edtest.o electron.o shm.o pardens.o paircorrection.o optics.o constr_cell_relax.o cl_shift.o stm.o finite_diff.o elpol.o fft3dfurth.o fft3dlib.o -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o ../vasp.4.lib/lapack_double.o -L/afs/ciemat.es/users/u5599/VSAP/ATLAS/lib/Linux_Dell/ -lf77blas -latlas -L/opt/intel/lib/ -lsvml -L/afs/ciemat.es/users/u5599/VSAP/fftw3/lib/ -lfftw3
pseudo.o(.text+0x561f): En la función `pseudo_mp_rd_pseudo_':
: undefined reference to `pottorho_'
cl_shift.o(.text+0xc145): En la función `cl_mp_augtoq_.J':
: undefined reference to `realft_'
cl_shift.o(.text+0xc9a7): En la función `cl_mp_augtoq_.A':
: undefined reference to `realft_'
make: *** [vasp] Error 1
Could you help me, please?
.SUFFIXES: .inc .f .f90 .F
SUFFIX=.f90
FC=ifort
FCL=$(FC)
CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*.$(SUFFIX)
CPP = $(CPP_) \
-Dkind8 -DNGXhalf -DCACHE_SIZE=8000 -DPGF90 -Davoidalloc -DRPROMU_DGEMV
FFLAGS = -FR -lowercase -cm -w95
OFLAG=-O1 -axW -tpp7
FLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG = -g -O0
INLINE = $(OFLAG)
ATLASHOME= $(HOME)/VSAP/ATLAS/lib/Linux_Dell/
BLAS= -L$(ATLASHOME) -lf77blas -latlas -L/opt/intel/lib/ -lsvml \
-L/afs/ciemat.es/users/u5599/VSAP/fftw3/lib/ -lfftw3
FFT3D = fft3dfurth.o fft3dlib.o
CPP= $(CPP_) \
-Dkind8 -DNGXhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc -DRPROMU_DGEMV
BLACS=/afs/ciemat.es/users/u5599/VSAP/BLACS
SCA_= /afs/ciemat.es/users/u5599/VSAP/scalapack-1.8.0
SCA= $(SCA_)/scalapack_LINUX.a $(SCA_)/pblas_LINUX.a $(SCA_)/tools_LINUX.a \
$(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a
SCA=
LIB =-L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o \
../vasp.4.lib/lapack_double.o $(SCA) $(BLAS)
LINK =
.....
I make it and the problem is the follow:
./preprocess <main.F | /usr/bin/cpp -P -C -traditional >main..f90 -Dkind8 -DNGXhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc -DRPROMU_DGEMV
ifort -FR -O0 -c main.f90
rm -f vasp
ifort -o vasp main.o base.o mpi.o smart_allocate.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 symmetry.o symlib.o lattlib.o random.o nonl.o nonlr.o dfast.o choleski2.o mix.o charge.o xcgrad.o xcspin.o potex1.o potex2.o metagga.o pot.o force.o dos.o elf.o tet.o hamil.o steep.o sphpro.o chain.o dyna.o relativistic.o LDApU.o paw.o us.o ebs.o wavpre.o wavpre_noio.o broyden.o dynbr.o rmm-diis.o reader.o tutor.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 cl_shift.o stm.o finite_diff.o elpol.o fft3dfurth.o fft3dlib.o -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o ../vasp.4.lib/lapack_double.o -L/afs/ciemat.es/users/u5599/VSAP/ATLAS/lib/Linux_Dell/ -lf77blas -latlas -L/opt/intel/lib/ -lsvml -L/afs/ciemat.es/users/u5599/VSAP/fftw3/lib/ -lfftw3
pseudo.o(.text+0x561f): En la función `pseudo_mp_rd_pseudo_':
: undefined reference to `pottorho_'
cl_shift.o(.text+0xc145): En la función `cl_mp_augtoq_.J':
: undefined reference to `realft_'
cl_shift.o(.text+0xc9a7): En la función `cl_mp_augtoq_.A':
: undefined reference to `realft_'
make: *** [vasp] Error 1
Could you help me, please?