Error installing vasp.6.4.1 with gcc
Posted: Thu May 18, 2023 11:00 am
Error while installing vasp.6.4.1 on CENTOS7 cluster using gcc also fails.
Help is required.
Thanks, Amihai
/usr/local/intel_oneapi2022/mkl/2022.0.2/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_dblprec'
/usr/local/intel_oneapi2022/mkl/2022.0.2/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_op_sum'
/usr/local/intel_oneapi2022/mkl/2022.0.2/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_real'
collect2: error: ld returned 1 exit status
make[2]: *** [vasp] Error 1
make[2]: Leaving directory `/home/amihai/src/vasp.6.4.1.gcc/build/std'
cp: cannot stat ‘vasp’: No such file or directory
make[1]: *** [all] Error 1
make[1]: Leaving directory `/home/amihai/src/vasp.6.4.1.gcc/build/std'
make: *** [std] Error 2
$ which gcc
/usr/local/gcc11.2/bin/gcc
$ which mpif90
/usr/local/intel_oneapi2022/mpi/2021.5.1/bin/mpif90
$ cat /etc/redhat-release
CentOS Linux release 7.9.2009 (Core)
$ cat makefile.include
# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxGNU\" \
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Duse_bse_te \
-Dtbdyn \
-Dfock_dblbuf \
-D_OPENMP
CPP = gcc -E -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)
FC = mpif90 -fopenmp
FCL = mpif90 -fopenmp
FREE = -ffree-form -ffree-line-length-none
FFLAGS = -w -ffpe-summary=none
OFLAG = -O2
OFLAG_IN = $(OFLAG)
DEBUG = -O0
OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o
OBJECTS_O2 += fft3dlib.o
# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB = $(FC)
CC_LIB = gcc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)
OBJECTS_LIB = linpack_double.o
# For the parser library
CXX_PARS = g++
LLIBS = -lstdc++
##
## Customize as of this point! Of course you may change the preceding
## part of this file as well if you like, but it should rarely be
## necessary ...
##
# When compiling on the target machine itself, change this to the
# relevant target when cross-compiling for another architecture
VASP_TARGET_CPU ?= -march=native
FFLAGS += $(VASP_TARGET_CPU)
# For gcc-10 and higher (comment out for older versions)
FFLAGS += -fallow-argument-mismatch
# Intel MKL for FFTW, BLAS, LAPACK, and scaLAPACK
MKLROOT ?= /usr/local/intel_oneapi2022/mkl/2022.0.2
LLIBS_MKL = -L$(MKLROOT)/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lgomp -lpthread -lm -ldl
INCS = -I$(MKLROOT)/include/fftw
# Use a separate scaLAPACK installation (optional but recommended in combination with OpenMPI)
# Comment out the two lines below if you want to use scaLAPACK from MKL instead
#SCALAPACK_ROOT ?= /usr/lib64/openmpi3
#LLIBS_MKL = -L$(SCALAPACK_ROOT)/lib -lscalapack -L$(MKLROOT)/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl
LLIBS += $(LLIBS_MKL)
# HDF5-support (optional but strongly recommended)
#CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT ?= /usr/lib64/openmpi
#LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
#INCS += -I$(HDF5_ROOT)/include
# For the VASP-2-Wannier90 interface (optional)
#CPP_OPTIONS += -DVASP2WANNIER90
#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
# For the fftlib library (hardly any benefit in combination with MKL's FFTs)
#CPP_OPTIONS+= -Dsysv
#FCL += fftlib.o
#CXX_FFTLIB = g++ -fopenmp -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE
#INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
#LIBS += fftlib
#LLIBS += -ldl
Help is required.
Thanks, Amihai
/usr/local/intel_oneapi2022/mkl/2022.0.2/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_dblprec'
/usr/local/intel_oneapi2022/mkl/2022.0.2/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_op_sum'
/usr/local/intel_oneapi2022/mkl/2022.0.2/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_real'
collect2: error: ld returned 1 exit status
make[2]: *** [vasp] Error 1
make[2]: Leaving directory `/home/amihai/src/vasp.6.4.1.gcc/build/std'
cp: cannot stat ‘vasp’: No such file or directory
make[1]: *** [all] Error 1
make[1]: Leaving directory `/home/amihai/src/vasp.6.4.1.gcc/build/std'
make: *** [std] Error 2
$ which gcc
/usr/local/gcc11.2/bin/gcc
$ which mpif90
/usr/local/intel_oneapi2022/mpi/2021.5.1/bin/mpif90
$ cat /etc/redhat-release
CentOS Linux release 7.9.2009 (Core)
$ cat makefile.include
# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxGNU\" \
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Duse_bse_te \
-Dtbdyn \
-Dfock_dblbuf \
-D_OPENMP
CPP = gcc -E -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)
FC = mpif90 -fopenmp
FCL = mpif90 -fopenmp
FREE = -ffree-form -ffree-line-length-none
FFLAGS = -w -ffpe-summary=none
OFLAG = -O2
OFLAG_IN = $(OFLAG)
DEBUG = -O0
OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o
OBJECTS_O2 += fft3dlib.o
# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB = $(FC)
CC_LIB = gcc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)
OBJECTS_LIB = linpack_double.o
# For the parser library
CXX_PARS = g++
LLIBS = -lstdc++
##
## Customize as of this point! Of course you may change the preceding
## part of this file as well if you like, but it should rarely be
## necessary ...
##
# When compiling on the target machine itself, change this to the
# relevant target when cross-compiling for another architecture
VASP_TARGET_CPU ?= -march=native
FFLAGS += $(VASP_TARGET_CPU)
# For gcc-10 and higher (comment out for older versions)
FFLAGS += -fallow-argument-mismatch
# Intel MKL for FFTW, BLAS, LAPACK, and scaLAPACK
MKLROOT ?= /usr/local/intel_oneapi2022/mkl/2022.0.2
LLIBS_MKL = -L$(MKLROOT)/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lgomp -lpthread -lm -ldl
INCS = -I$(MKLROOT)/include/fftw
# Use a separate scaLAPACK installation (optional but recommended in combination with OpenMPI)
# Comment out the two lines below if you want to use scaLAPACK from MKL instead
#SCALAPACK_ROOT ?= /usr/lib64/openmpi3
#LLIBS_MKL = -L$(SCALAPACK_ROOT)/lib -lscalapack -L$(MKLROOT)/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl
LLIBS += $(LLIBS_MKL)
# HDF5-support (optional but strongly recommended)
#CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT ?= /usr/lib64/openmpi
#LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
#INCS += -I$(HDF5_ROOT)/include
# For the VASP-2-Wannier90 interface (optional)
#CPP_OPTIONS += -DVASP2WANNIER90
#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
# For the fftlib library (hardly any benefit in combination with MKL's FFTs)
#CPP_OPTIONS+= -Dsysv
#FCL += fftlib.o
#CXX_FFTLIB = g++ -fopenmp -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE
#INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
#LIBS += fftlib
#LLIBS += -ldl