Dear Sir/Madam,
We would like to build VASP 6.4.0 in our cluster with intel-oneapi-compilers-2021.7.1, intel-oneapi-mpi-2021.7.1. But we run into errors. Can you take a look? greatly appreciated.
1. download vasp.6.4.0.tar
2. set env to apply intel-omeapi-compilers etc
[baoju@l001 ~]$ module load intel/oneapi/mpi/2021.7.1
[baoju@l001 ~]$ which mpirun
/usr/public/intel/2022.3/mpi/2021.7.1/bin/mpirun
[baoju@l001 ~]$ module load intel/oneapi22.3
[baoju@l001 ~]$ which icc
/mmfs1/public/intel/2022.3/compiler/2022.2.1/linux/bin/intel64/icc
[baoju@l001 ~]$ module load hdf5/1.13.3oneapi22.3
[baoju@l001 ~]$ which h5dump
/usr/public/hdf5/1.13.3oneapi22.3/bin/h5dump
3. set makefile.include
cp arch/makefile.include.intel_ompi_mkl_omp ./makefile.include
4. compiler code
[baoju@l001 vasp_oneapi_intel_mpi_mkl_omp]$ make DEPS=1 -j36 std gam
if [ ! -d build/std ] ; then mkdir -p build/std ; fi
if [ ! -d build/gam ] ; then mkdir -p build/gam ; fi
cp src/makefile src/.objects src/makedeps.awk makefile.include build/std
cp src/makefile src/.objects src/makedeps.awk makefile.include build/gam
make -C build/std VERSION=std check
make -C build/gam VERSION=gam check
make[1]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/std'
exit 0
make[1]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/gam'
exit 0
make[1]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/std'
make -C build/std VERSION=std dependencies -j1
make[1]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/gam'
make -C build/gam VERSION=gam dependencies -j1
make[1]: warning: -jN forced in submake: disabling jobserver mode.
make[1]: warning: -jN forced in submake: disabling jobserver mode.
make[1]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/std'
rsync -u ../../src/*.F ../../src/*.inc .
make[1]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/gam'
rsync -u ../../src/*.F ../../src/*.inc .
make build_info
make build_info
make[2]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/gam'
printf " character(len=*), parameter :: cpp_options = '&\n&-DHOST=\"LinuxIFC\" &\n&-DMPI &\n&-DMPI_BLOCK=8000 &\n&-Duse_collective &\n&-DscaLAPACK &\n&-DCACHE_SIZE=4000 &\n&-Davoidalloc &\n&-Dvasp6 &\n&-Duse_bse_te &\n&-Dtbdyn &\n&-Dfock_dblbuf &\n&-D_OPENMP'\n" > build_info.inc
make[2]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/std'
printf " character(len=*), parameter :: cpp_options = '&\n&-DHOST=\"LinuxIFC\" &\n&-DMPI &\n&-DMPI_BLOCK=8000 &\n&-Duse_collective &\n&-DscaLAPACK &\n&-DCACHE_SIZE=4000 &\n&-Davoidalloc &\n&-Dvasp6 &\n&-Duse_bse_te &\n&-Dtbdyn &\n&-Dfock_dblbuf &\n&-D_OPENMP'\n" > build_info.inc
printf " character(len=*), parameter :: link_line = '&\n&mpif90 &\n&-qmkl &\n&-Llib &\n&-ldmy &\n&-Lparser &\n&-lparser &\n&-lstdc++ &\n&-L/path/to/your/scalapack/installation/lib &\n&-lscalapack'\n" >> build_info.inc
printf " character(len=*), parameter :: link_line = '&\n&mpif90 &\n&-qmkl &\n&-Llib &\n&-ldmy &\n&-Lparser &\n&-lparser &\n&-lstdc++ &\n&-L/path/to/your/scalapack/installation/lib &\n&-lscalapack'\n" >> build_info.inc
printf " character(len=*), parameter :: fc = '&\n&mpif90 &\n&-qopenmp'\n" >> build_info.inc
printf " character(len=*), parameter :: fc = '&\n&mpif90 &\n&-qopenmp'\n" >> build_info.inc
printf " character(len=*), parameter :: fcl = '&\n&mpif90 &\n&-qmkl'\n" >> build_info.inc
printf " character(len=*), parameter :: fcl = '&\n&mpif90 &\n&-qmkl'\n" >> build_info.inc
printf " character(len=*), parameter :: fflags = '&\n&-assume &\n&byterecl &\n&-w &\n&-xHOST'\n" >> build_info.inc
printf " character(len=*), parameter :: fflags = '&\n&-assume &\n&byterecl &\n&-w &\n&-xHOST'\n" >> build_info.inc
printf " character(len=*), parameter :: llibs = '&\n&-lstdc++ &\n&-L/path/to/your/scalapack/installation/lib &\n&-lscalapack'\n" >> build_info.inc
printf " character(len=*), parameter :: incs = '&\n&-I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw'\n" >> build_info.inc
make[2]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/gam'
make depend
make[2]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/std'
make depend
make[2]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/gam'
awk -f makedeps.awk c2f_interface.f90 nccl2for.f90 simd.f90 base.f90 profiling.f90 string.f90 tutor.f90 version.f90 build_info.f90 command_line.f90 vhdf5_base.f90 i0 wannier_mats.f90 elphon.f90 core_con_mat.f90 embed.f90 extpot.f90 rpa_high.f90 fftmpiw.f90 fftmpi_map.f90 fftw3d.f90 fft3dlib.f90 main.f90 > .depend
make[2]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/gam'
make[1]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/gam'
make -C build/gam VERSION=gam all
make[2]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/std'
make[1]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/std'
make -C build/std VERSION=std all
make[1]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/gam'
rsync -ru ../../src/lib .
make[1]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/std'
rsync -ru ../../src/lib .
rsync -ru ../../src/parser .
rsync -ru ../../src/parser .
rsync -u ../../src/*.F ../../src/*.inc .
rsync -u ../../src/*.F ../../src/*.inc .
cp makefile.include parser
cp makefile.include parser
cp makefile.include lib
cp makefile.include lib
make build_info
make build_info
make -C parser -j1
make -C lib -j1
make -C parser -j1
make -C lib -j1
make[2]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/std'
printf " character(len=*), parameter :: cpp_options = '&\n&-DHOST=\"LinuxIFC\" &\n&-DMPI &\n&-DMPI_BLOCK=8000 &\n&-Duse_collective &\n&-DscaLAPACK &\n&-DCACHE_SIZE=4000 &\n&-Davoidalloc &\n&-Dvasp6 &\n&-Duse_bse_te &\n&-Dtbdyn &\n&-Dfock_dblbuf &\n&-D_OPENMP'\n" > build_info.inc
make[2]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/gam'
make[2]: warning: -jN forced in submake: disabling jobserver mode.
make[2]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/std'
make[2]: warning: -jN forced in submake: disabling jobserver mode.
make[2]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/gam'
printf " character(len=*), parameter :: cpp_options = '&\n&-DHOST=\"LinuxIFC\" &\n&-DMPI &\n&-DMPI_BLOCK=8000 &\n&-Duse_collective &\n&-DscaLAPACK &\n&-DCACHE_SIZE=4000 &\n&-Davoidalloc &\n&-Dvasp6 &\n&-Duse_bse_te &\n&-Dtbdyn &\n&-Dfock_dblbuf &\n&-D_OPENMP'\n" > build_info.inc
make libparser.a
make libdmy.a
make libdmy.a
make libparser.a
printf " character(len=*), parameter :: link_line = '&\n&mpif90 &\n&-qmkl &\n&-Llib &\n&-ldmy &\n&-Lparser &\n&-lparser &\n&-lstdc++ &\n&-L/path/to/your/scalapack/installation/lib &\n&-lscalapack'\n" >> build_info.inc
printf " character(len=*), parameter :: link_line = '&\n&mpif90 &\n&-qmkl &\n&-Llib &\n&-ldmy &\n&-Lparser &\n&-lparser &\n&-lstdc++ &\n&-L/path/to/your/scalapack/installation/lib &\n&-lscalapack'\n" >> build_info.inc
make[3]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/gam/parser'
make[3]: 'libparser.a' is up to date.
make[3]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/gam/parser'
make[2]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/gam/parser'
make[3]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/std/lib'
make[3]: 'libdmy.a' is up to date.
make[3]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/std/lib'
make[2]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/std/lib'
make[3]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/gam/lib'
make[3]: 'libdmy.a' is up to date.
make[3]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/gam/lib'
make[2]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/gam/lib'
printf " character(len=*), parameter :: fc = '&\n&mpif90 &\n&-qopenmp'\n" >> build_info.inc
printf " character(len=*), parameter :: fcl = '&\n&mpif90 &\n&-qmkl'\n" >> build_info.inc
printf " character(len=*), parameter :: fflags = '&\n&-assume &\n&byterecl &\n&-w &\n&-xHOST'\n" >> build_info.inc
printf " character(len=*), parameter :: llibs = '&\n&-lstdc++ &\n&-L/path/to/your/scalapack/installation/lib &\n&-lscalapack'\n" >> build_info.inc
make[3]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/std/parser'
make[3]: 'libparser.a' is up to date.
make[3]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/std/parser'
make[2]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/std/parser'
printf " character(len=*), parameter :: incs = '&\n&-I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw'\n" >> build_info.inc
printf " character(len=*), parameter :: fc = '&\n&mpif90 &\n&-qopenmp'\n" >> build_info.inc
make[2]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/gam'
printf " character(len=*), parameter :: fcl = '&\n&mpif90 &\n&-qmkl'\n" >> build_info.inc
rm -f vasp ; make vasp ; cp vasp ../../bin/vasp_gam
printf " character(len=*), parameter :: fflags = '&\n&-assume &\n&byterecl &\n&-w &\n&-xHOST'\n" >> build_info.inc
printf " character(len=*), parameter :: llibs = '&\n&-lstdc++ &\n&-L/path/to/your/scalapack/installation/lib &\n&-lscalapack'\n" >> build_info.inc
printf " character(len=*), parameter :: incs = '&\n&-I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw'\n" >> build_info.inc
make[2]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/gam'
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c c2f_interface.f90
make[2]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/std'
rm -f vasp ; make vasp ; cp vasp ../../bin/vasp_std
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c nccl2for.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c simd.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c base.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c build_info.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c vhdf5_base.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c openacc_struct.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c mpi_shmem.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c afqmc_struct.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c ml_ff_c2f_interface.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c ml_ff_prec.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c ml_ff_taglist.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c ml_ff_mpi_shmem.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c openacc.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c vhdf5.f90
make[2]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_mpi_mkl_omp/build/std'
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c c2f_interface.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c nccl2for.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c simd.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c base.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c build_info.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c vhdf5_base.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c openacc_struct.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c mpi_shmem.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c afqmc_struct.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c ml_ff_c2f_interface.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c ml_ff_prec.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c ml_ff_taglist.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c ml_ff_mpi_shmem.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c openacc.f90
mpif90 -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/usr/public/intel/2020/compilers_and_libraries/linux/mkl/include/fftw -c vhdf5.f90
gfortran: error: lowercase: No such file or directory
gfortran: error: byterecl: No such file or directory
gfortran: error: unrecognized command line option ‘-qopenmp’; did you mean ‘-fopenmp’?
gfortran: error: unrecognized command line option ‘-names’; did you mean ‘-maes’?
gfortran: error: unrecognized command line option ‘-assume’; did you mean ‘-msse’?
make[2]: *** [makefile:167: base.o] Error 1
make[2]: *** Waiting for unfinished jobs....
gfortran: error: lowercase: No such file or directory
gfortran: error: byterecl: No such file or directory
gfortran: error: unrecognized command line option ‘-qopenmp’; did you mean ‘-fopenmp’?
gfortran: error: unrecognized command line option ‘-names’; did you mean ‘-maes’?
gfortran: error: unrecognized command line option ‘-assume’; did you mean ‘-msse’?
make[2]: *** [makefile:167: c2f_interface.o] Error 1
Vasp6.4.0 build errors with oneapi 2021.7.1
Moderators: Global Moderator, Moderator
-
junweilucasbao
- Newbie
- Posts: 8
- Joined: Wed Jan 13, 2021 3:46 pm
-
jonathan_lahnsteiner2
- Global Moderator
- Posts: 215
- Joined: Fri Jul 01, 2022 2:17 pm
Re: Vasp6.4.0 build errors with oneapi 2021.7.1
Dear junweilucasbao,
You are using the makefile.include.intel_ompi_mkl_omp. As a result you are trying to compiling vasp with the intel compiler in combination with openmpi. If you want to do this you would have to build your own openmpi with the intel compiler.
I think what you really want to do is, to build a pure intel build with the intel one api.
In this case you should use the makefile.include.intel_omp. Using this makefile.include should solve your issue.
For further information you can also check the wiki page for makefile.includes
https://www.vasp.at/wiki/index.php/Makefile.include
I hope this is of help for you.
All the best Jonathan
You are using the makefile.include.intel_ompi_mkl_omp. As a result you are trying to compiling vasp with the intel compiler in combination with openmpi. If you want to do this you would have to build your own openmpi with the intel compiler.
I think what you really want to do is, to build a pure intel build with the intel one api.
In this case you should use the makefile.include.intel_omp. Using this makefile.include should solve your issue.
For further information you can also check the wiki page for makefile.includes
https://www.vasp.at/wiki/index.php/Makefile.include
I hope this is of help for you.
All the best Jonathan
-
junweilucasbao
- Newbie
- Posts: 8
- Joined: Wed Jan 13, 2021 3:46 pm
Re: Vasp6.4.0 build errors with oneapi 2021.7.1
Dear Jonathan,
Thanks a lot for your quick response. I did another try and still get errors. Can you take a look?
1. modules ussed
[baoju@l001 ~]$ module load intel/oneapi/mpi/2021.7.1
[baoju@l001 ~]$ which mpirun
/usr/public/intel/2022.3/mpi/2021.7.1/bin/mpirun
[baoju@l001 ~]$ module load intel/oneapi22.3
[baoju@l001 ~]$ which icc
/mmfs1/public/intel/2022.3/compiler/2022.2.1/linux/bin/intel64/icc
[baoju@l001 ~]$ module load hdf5/1.13.3oneapi22.3
[baoju@l001 ~]$ which h5dump
/usr/public/hdf5/1.13.3oneapi22.3/bin/h5dump
2. set makefile.include
[baoju@l001 vasp_oneapi_intel_omp_hdf5]$ cp arch/makefile.include.intel_omp makefile.include
3. It compiled a lot, But still run into errors as below.
[baoju@l001 vasp_oneapi_intel_omp_hdf5]$ make DEPS=1 -j36 std gam
if [ ! -d build/std ] ; then mkdir -p build/std ; fi
if [ ! -d build/gam ] ; then mkdir -p build/gam ; fi
cp src/makefile src/.objects src/makedeps.awk makefile.include build/gam
cp src/makefile src/.objects src/makedeps.awk makefile.include build/std
make -C build/gam VERSION=gam check
make -C build/std VERSION=std check
make[1]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/gam'
exit 0
make[1]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/std'
exit 0
make[1]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/gam'
make -C build/gam VERSION=gam dependencies -j1
make[1]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/std'
make -C build/std VERSION=std dependencies -j1
make[1]: warning: -jN forced in submake: disabling jobserver mode.
make[1]: warning: -jN forced in submake: disabling jobserver mode.
make[1]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/gam'
rsync -u ../../src/*.F ../../src/*.inc .
make[1]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/std'
rsync -u ../../src/*.F ../../src/*.inc .
make build_info
make build_info
make[2]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/std'
printf " character(len=*), parameter :: cpp_options = '&\n&-DHOST=\"LinuxIFC
...
...
mpiifort -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O0 -I/mmfs1/public/intel/2022.3/mkl/2022.2.1//include/fftw -c main.f90
mpiifort -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O0 -I/mmfs1/public/intel/2022.3/mkl/2022.2.1//include/fftw -c main.f90
mpiifort -qmkl -o vasp c2f_interface.o nccl2for.o simd.o base.o profiling.o string.o tutor.o version.o build_info.o command_line.o vhdf5_base.o incar_reader.o reader_base.o openmp.o openacc_struct.o mpi.o mpi_shmem.o mathtools.o bse_struct.o hamil_struct.o radial_struct.o pseudo_struct.o mgrid_struct.o wave_struct.o nl_struct.o mkpoints_struct.o poscar_struct.o afqmc_struct.o fock_glb.o chi_glb.o smart_allocate.o xml.o extpot_glb.o constant.o ml_ff_c2f_interface.o ml_ff_prec.o ml_ff_string.o ml_ff_tutor.o ml_ff_constant.o ml_ff_mpi_help.o ml_ff_neighbor.o ml_ff_taglist.o ml_ff_struct.o ml_ff_mpi_shmem.o vdwforcefield_glb.o jacobi.o main_mpi.o openacc.o scala.o asa.o lattice.o poscar.o ini.o mgrid.o ml_asa2.o ml_ff_mpi.o ml_ff_helper.o ml_ff_logfile.o ml_ff_math.o ml_ff_iohandle.o ml_ff_memory.o ml_ff_abinitio.o ml_ff_ff2.o ml_ff_ff.o ml_ff_mlff.o setex_struct.o xclib.o vdw_nl.o xclib_grad.o setex.o radial.o pseudo.o gridq.o ebs.o symlib.o mkpoints.o random.o wave.o wave_mpi.o wave_high.o bext.o spinsym.o symmetry.o lattlib.o nonl.o nonlr.o nonl_high.o dfast.o choleski2.o mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o constrmag.o cl_shift.o relativistic.o LDApU.o paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o diis.o rhfatm.o hyperfine.o fock_ace.o paw.o mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o solvation.o scpc.o pot.o fermi_energy.o tet.o dos.o elf.o hamil_rot.o chain.o dyna.o fileio.o vhdf5.o sphpro.o us.o core_rel.o aedens.o wavpre.o wavpre_noio.o broyden.o dynbr.o reader.o writer.o xml_writer.o brent.o stufak.o opergrid.o stepver.o fast_aug.o fock_multipole.o fock.o fock_dbl.o fock_frc.o mkpoints_change.o subrot_cluster.o sym_grad.o mymath.o npt_dynamics.o subdftd3.o subdftd4.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o nmr.o pead.o k-proj.o subrot.o subrot_scf.o paircorrection.o rpa_force.o ml_reader.o ml_interface.o force.o pwlhf.o gw_model.o optreal.o steep.o rmm-diis.o davidson.o david_inner.o root_find.o lcao_bare.o locproj.o electron_common.o electron.o rot.o electron_all.o shm.o pardens.o optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o hamil_lr.o rmm-diis_lr.o subrot_lr.o lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o linear_optics.o setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o gauss_quad.o m_unirnk.o minimax_ini.o minimax_dependence.o minimax_functions1D.o minimax_functions2D.o minimax_struct.o minimax_varpro.o minimax.o umco.o mlwf.o ratpol.o pade_fit.o screened_2e.o wave_cacher.o crpa.o chi_base.o wpot.o local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o bse_te.o bse.o time_propagation.o acfdt.o afqmc.o rpax.o chi.o acfdt_GG.o dmft.o GG_base.o greens_orbital.o lt_mp2.o rnd_orb_mp2.o greens_real_space.o chi_GG.o chi_super.o sydmat.o rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o wave_interpolate.o linear_response.o auger.o dmatrix.o phonon.o wannier_mats.o elphon.o core_con_mat.o embed.o extpot.o rpa_high.o fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o main.o -Llib -ldmy -Lparser -lparser -lstdc++ -L/mmfs1/public/intel/2022.3/mkl/2022.2.1//lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
mpiifort -qmkl -o vasp c2f_interface.o nccl2for.o simd.o base.o profiling.o string.o tutor.o version.o build_info.o command_line.o vhdf5_base.o incar_reader.o reader_base.o openmp.o openacc_struct.o mpi.o mpi_shmem.o mathtools.o bse_struct.o hamil_struct.o radial_struct.o pseudo_struct.o mgrid_struct.o wave_struct.o nl_struct.o mkpoints_struct.o poscar_struct.o afqmc_struct.o fock_glb.o chi_glb.o smart_allocate.o xml.o extpot_glb.o constant.o ml_ff_c2f_interface.o ml_ff_prec.o ml_ff_string.o ml_ff_tutor.o ml_ff_constant.o ml_ff_mpi_help.o ml_ff_neighbor.o ml_ff_taglist.o ml_ff_struct.o ml_ff_mpi_shmem.o vdwforcefield_glb.o jacobi.o main_mpi.o openacc.o scala.o asa.o lattice.o poscar.o ini.o mgrid.o ml_asa2.o ml_ff_mpi.o ml_ff_helper.o ml_ff_logfile.o ml_ff_math.o ml_ff_iohandle.o ml_ff_memory.o ml_ff_abinitio.o ml_ff_ff2.o ml_ff_ff.o ml_ff_mlff.o setex_struct.o xclib.o vdw_nl.o xclib_grad.o setex.o radial.o pseudo.o gridq.o ebs.o symlib.o mkpoints.o random.o wave.o wave_mpi.o wave_high.o bext.o spinsym.o symmetry.o lattlib.o nonl.o nonlr.o nonl_high.o dfast.o choleski2.o mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o constrmag.o cl_shift.o relativistic.o LDApU.o paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o diis.o rhfatm.o hyperfine.o fock_ace.o paw.o mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o solvation.o scpc.o pot.o fermi_energy.o tet.o dos.o elf.o hamil_rot.o chain.o dyna.o fileio.o vhdf5.o sphpro.o us.o core_rel.o aedens.o wavpre.o wavpre_noio.o broyden.o dynbr.o reader.o writer.o xml_writer.o brent.o stufak.o opergrid.o stepver.o fast_aug.o fock_multipole.o fock.o fock_dbl.o fock_frc.o mkpoints_change.o subrot_cluster.o sym_grad.o mymath.o npt_dynamics.o subdftd3.o subdftd4.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o nmr.o pead.o k-proj.o subrot.o subrot_scf.o paircorrection.o rpa_force.o ml_reader.o ml_interface.o force.o pwlhf.o gw_model.o optreal.o steep.o rmm-diis.o davidson.o david_inner.o root_find.o lcao_bare.o locproj.o electron_common.o electron.o rot.o electron_all.o shm.o pardens.o optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o hamil_lr.o rmm-diis_lr.o subrot_lr.o lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o linear_optics.o setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o gauss_quad.o m_unirnk.o minimax_ini.o minimax_dependence.o minimax_functions1D.o minimax_functions2D.o minimax_struct.o minimax_varpro.o minimax.o umco.o mlwf.o ratpol.o pade_fit.o screened_2e.o wave_cacher.o crpa.o chi_base.o wpot.o local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o bse_te.o bse.o time_propagation.o acfdt.o afqmc.o rpax.o chi.o acfdt_GG.o dmft.o GG_base.o greens_orbital.o lt_mp2.o rnd_orb_mp2.o greens_real_space.o chi_GG.o chi_super.o sydmat.o rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o wave_interpolate.o linear_response.o auger.o dmatrix.o phonon.o wannier_mats.o elphon.o core_con_mat.o embed.o extpot.o rpa_high.o fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o main.o -Llib -ldmy -Lparser -lparser -lstdc++ -L/mmfs1/public/intel/2022.3/mkl/2022.2.1//lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
ld: cannot find -lmpifort
ld: cannot find -lmpi
make[2]: *** [makefile:132: vasp] Error 1
make[2]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/std'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:129: all] Error 1
make[1]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/std'
make: *** [makefile:17: std] Error 2
make: *** Waiting for unfinished jobs....
ld: cannot find -lmpifort
ld: cannot find -lmpi
make[2]: *** [makefile:132: vasp] Error 1
make[2]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/gam'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:129: all] Error 1
make[1]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/gam'
make: *** [makefile:17: gam] Error 2
[baoju@l001 vasp_oneapi_intel_omp_hdf5]$ which mpiifort
/usr/public/intel/2022.3/mpi/2021.7.1/bin/mpiifort
Thanks a lot for your quick response. I did another try and still get errors. Can you take a look?
1. modules ussed
[baoju@l001 ~]$ module load intel/oneapi/mpi/2021.7.1
[baoju@l001 ~]$ which mpirun
/usr/public/intel/2022.3/mpi/2021.7.1/bin/mpirun
[baoju@l001 ~]$ module load intel/oneapi22.3
[baoju@l001 ~]$ which icc
/mmfs1/public/intel/2022.3/compiler/2022.2.1/linux/bin/intel64/icc
[baoju@l001 ~]$ module load hdf5/1.13.3oneapi22.3
[baoju@l001 ~]$ which h5dump
/usr/public/hdf5/1.13.3oneapi22.3/bin/h5dump
2. set makefile.include
[baoju@l001 vasp_oneapi_intel_omp_hdf5]$ cp arch/makefile.include.intel_omp makefile.include
3. It compiled a lot, But still run into errors as below.
[baoju@l001 vasp_oneapi_intel_omp_hdf5]$ make DEPS=1 -j36 std gam
if [ ! -d build/std ] ; then mkdir -p build/std ; fi
if [ ! -d build/gam ] ; then mkdir -p build/gam ; fi
cp src/makefile src/.objects src/makedeps.awk makefile.include build/gam
cp src/makefile src/.objects src/makedeps.awk makefile.include build/std
make -C build/gam VERSION=gam check
make -C build/std VERSION=std check
make[1]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/gam'
exit 0
make[1]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/std'
exit 0
make[1]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/gam'
make -C build/gam VERSION=gam dependencies -j1
make[1]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/std'
make -C build/std VERSION=std dependencies -j1
make[1]: warning: -jN forced in submake: disabling jobserver mode.
make[1]: warning: -jN forced in submake: disabling jobserver mode.
make[1]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/gam'
rsync -u ../../src/*.F ../../src/*.inc .
make[1]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/std'
rsync -u ../../src/*.F ../../src/*.inc .
make build_info
make build_info
make[2]: Entering directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/std'
printf " character(len=*), parameter :: cpp_options = '&\n&-DHOST=\"LinuxIFC
...
...
mpiifort -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O0 -I/mmfs1/public/intel/2022.3/mkl/2022.2.1//include/fftw -c main.f90
mpiifort -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O0 -I/mmfs1/public/intel/2022.3/mkl/2022.2.1//include/fftw -c main.f90
mpiifort -qmkl -o vasp c2f_interface.o nccl2for.o simd.o base.o profiling.o string.o tutor.o version.o build_info.o command_line.o vhdf5_base.o incar_reader.o reader_base.o openmp.o openacc_struct.o mpi.o mpi_shmem.o mathtools.o bse_struct.o hamil_struct.o radial_struct.o pseudo_struct.o mgrid_struct.o wave_struct.o nl_struct.o mkpoints_struct.o poscar_struct.o afqmc_struct.o fock_glb.o chi_glb.o smart_allocate.o xml.o extpot_glb.o constant.o ml_ff_c2f_interface.o ml_ff_prec.o ml_ff_string.o ml_ff_tutor.o ml_ff_constant.o ml_ff_mpi_help.o ml_ff_neighbor.o ml_ff_taglist.o ml_ff_struct.o ml_ff_mpi_shmem.o vdwforcefield_glb.o jacobi.o main_mpi.o openacc.o scala.o asa.o lattice.o poscar.o ini.o mgrid.o ml_asa2.o ml_ff_mpi.o ml_ff_helper.o ml_ff_logfile.o ml_ff_math.o ml_ff_iohandle.o ml_ff_memory.o ml_ff_abinitio.o ml_ff_ff2.o ml_ff_ff.o ml_ff_mlff.o setex_struct.o xclib.o vdw_nl.o xclib_grad.o setex.o radial.o pseudo.o gridq.o ebs.o symlib.o mkpoints.o random.o wave.o wave_mpi.o wave_high.o bext.o spinsym.o symmetry.o lattlib.o nonl.o nonlr.o nonl_high.o dfast.o choleski2.o mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o constrmag.o cl_shift.o relativistic.o LDApU.o paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o diis.o rhfatm.o hyperfine.o fock_ace.o paw.o mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o solvation.o scpc.o pot.o fermi_energy.o tet.o dos.o elf.o hamil_rot.o chain.o dyna.o fileio.o vhdf5.o sphpro.o us.o core_rel.o aedens.o wavpre.o wavpre_noio.o broyden.o dynbr.o reader.o writer.o xml_writer.o brent.o stufak.o opergrid.o stepver.o fast_aug.o fock_multipole.o fock.o fock_dbl.o fock_frc.o mkpoints_change.o subrot_cluster.o sym_grad.o mymath.o npt_dynamics.o subdftd3.o subdftd4.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o nmr.o pead.o k-proj.o subrot.o subrot_scf.o paircorrection.o rpa_force.o ml_reader.o ml_interface.o force.o pwlhf.o gw_model.o optreal.o steep.o rmm-diis.o davidson.o david_inner.o root_find.o lcao_bare.o locproj.o electron_common.o electron.o rot.o electron_all.o shm.o pardens.o optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o hamil_lr.o rmm-diis_lr.o subrot_lr.o lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o linear_optics.o setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o gauss_quad.o m_unirnk.o minimax_ini.o minimax_dependence.o minimax_functions1D.o minimax_functions2D.o minimax_struct.o minimax_varpro.o minimax.o umco.o mlwf.o ratpol.o pade_fit.o screened_2e.o wave_cacher.o crpa.o chi_base.o wpot.o local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o bse_te.o bse.o time_propagation.o acfdt.o afqmc.o rpax.o chi.o acfdt_GG.o dmft.o GG_base.o greens_orbital.o lt_mp2.o rnd_orb_mp2.o greens_real_space.o chi_GG.o chi_super.o sydmat.o rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o wave_interpolate.o linear_response.o auger.o dmatrix.o phonon.o wannier_mats.o elphon.o core_con_mat.o embed.o extpot.o rpa_high.o fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o main.o -Llib -ldmy -Lparser -lparser -lstdc++ -L/mmfs1/public/intel/2022.3/mkl/2022.2.1//lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
mpiifort -qmkl -o vasp c2f_interface.o nccl2for.o simd.o base.o profiling.o string.o tutor.o version.o build_info.o command_line.o vhdf5_base.o incar_reader.o reader_base.o openmp.o openacc_struct.o mpi.o mpi_shmem.o mathtools.o bse_struct.o hamil_struct.o radial_struct.o pseudo_struct.o mgrid_struct.o wave_struct.o nl_struct.o mkpoints_struct.o poscar_struct.o afqmc_struct.o fock_glb.o chi_glb.o smart_allocate.o xml.o extpot_glb.o constant.o ml_ff_c2f_interface.o ml_ff_prec.o ml_ff_string.o ml_ff_tutor.o ml_ff_constant.o ml_ff_mpi_help.o ml_ff_neighbor.o ml_ff_taglist.o ml_ff_struct.o ml_ff_mpi_shmem.o vdwforcefield_glb.o jacobi.o main_mpi.o openacc.o scala.o asa.o lattice.o poscar.o ini.o mgrid.o ml_asa2.o ml_ff_mpi.o ml_ff_helper.o ml_ff_logfile.o ml_ff_math.o ml_ff_iohandle.o ml_ff_memory.o ml_ff_abinitio.o ml_ff_ff2.o ml_ff_ff.o ml_ff_mlff.o setex_struct.o xclib.o vdw_nl.o xclib_grad.o setex.o radial.o pseudo.o gridq.o ebs.o symlib.o mkpoints.o random.o wave.o wave_mpi.o wave_high.o bext.o spinsym.o symmetry.o lattlib.o nonl.o nonlr.o nonl_high.o dfast.o choleski2.o mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o constrmag.o cl_shift.o relativistic.o LDApU.o paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o diis.o rhfatm.o hyperfine.o fock_ace.o paw.o mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o solvation.o scpc.o pot.o fermi_energy.o tet.o dos.o elf.o hamil_rot.o chain.o dyna.o fileio.o vhdf5.o sphpro.o us.o core_rel.o aedens.o wavpre.o wavpre_noio.o broyden.o dynbr.o reader.o writer.o xml_writer.o brent.o stufak.o opergrid.o stepver.o fast_aug.o fock_multipole.o fock.o fock_dbl.o fock_frc.o mkpoints_change.o subrot_cluster.o sym_grad.o mymath.o npt_dynamics.o subdftd3.o subdftd4.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o nmr.o pead.o k-proj.o subrot.o subrot_scf.o paircorrection.o rpa_force.o ml_reader.o ml_interface.o force.o pwlhf.o gw_model.o optreal.o steep.o rmm-diis.o davidson.o david_inner.o root_find.o lcao_bare.o locproj.o electron_common.o electron.o rot.o electron_all.o shm.o pardens.o optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o hamil_lr.o rmm-diis_lr.o subrot_lr.o lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o linear_optics.o setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o gauss_quad.o m_unirnk.o minimax_ini.o minimax_dependence.o minimax_functions1D.o minimax_functions2D.o minimax_struct.o minimax_varpro.o minimax.o umco.o mlwf.o ratpol.o pade_fit.o screened_2e.o wave_cacher.o crpa.o chi_base.o wpot.o local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o bse_te.o bse.o time_propagation.o acfdt.o afqmc.o rpax.o chi.o acfdt_GG.o dmft.o GG_base.o greens_orbital.o lt_mp2.o rnd_orb_mp2.o greens_real_space.o chi_GG.o chi_super.o sydmat.o rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o wave_interpolate.o linear_response.o auger.o dmatrix.o phonon.o wannier_mats.o elphon.o core_con_mat.o embed.o extpot.o rpa_high.o fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o main.o -Llib -ldmy -Lparser -lparser -lstdc++ -L/mmfs1/public/intel/2022.3/mkl/2022.2.1//lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
ld: cannot find -lmpifort
ld: cannot find -lmpi
make[2]: *** [makefile:132: vasp] Error 1
make[2]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/std'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:129: all] Error 1
make[1]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/std'
make: *** [makefile:17: std] Error 2
make: *** Waiting for unfinished jobs....
ld: cannot find -lmpifort
ld: cannot find -lmpi
make[2]: *** [makefile:132: vasp] Error 1
make[2]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/gam'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:129: all] Error 1
make[1]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/gam'
make: *** [makefile:17: gam] Error 2
[baoju@l001 vasp_oneapi_intel_omp_hdf5]$ which mpiifort
/usr/public/intel/2022.3/mpi/2021.7.1/bin/mpiifort
-
junweilucasbao
- Newbie
- Posts: 8
- Joined: Wed Jan 13, 2021 3:46 pm
Re: Vasp6.4.0 build errors with oneapi 2021.7.1
HI Jonathan,
I dig a bit more. The makefile can't link to the libmpifort.so and libmpi.so libs.
chi_base.o wpot.o local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o bse_te.o bse.o time_propagation.o acfdt.o afqmc.o rpax.o chi.o acfdt_GG.o dmft.o GG_base.o greens_orbital.o lt_mp2.o rnd_orb_mp2.o greens_real_space.o chi_GG.o chi_super.o sydmat.o rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o wave_interpolate.o linear_response.o auger.o dmatrix.o phonon.o wannier_mats.o elphon.o core_con_mat.o embed.o extpot.o rpa_high.o fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o main.o -Llib -ldmy -Lparser -lparser -lstdc++ -L/mmfs1/public/intel/2022.3/mkl/2022.2.1//lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
ifort: command line remark #10412: option '-mkl' is deprecated and will be removed in a future release. Please use the replacement option '-qmkl'
ld: cannot find -lmpifort
ld: cannot find -lmpi
make[2]: *** [makefile:132: vasp] Error 1
make[2]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/std'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:129: all] Error 1
make[1]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/std'
make: *** [makefile:17: std] Error 2
make: *** Waiting for unfinished jobs....
ld: cannot find -lmpifort
ld: cannot find -lmpi
make[2]: *** [makefile:132: vasp] Error 1
make[2]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/gam'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:129: all] Error 1
make[1]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/gam'
make: *** [makefile:17: gam] Error 2
I did check the LD_LIBRARY_PATH
[baoju@l001 vasp_oneapi_intel_omp_hdf5]$ echo $LD_LIBRARY_PATH
/mmfs1/public/intel/2022.3/compiler/2022.2.1/linux/compiler/lib/intel64_lin:/mmfs1/public/intel/2022.3/ipp/2021.6.2/lib/intel64:/mmfs1/public/intel/2022.3/mkl/2022.2.1/lib/intel64:/mmfs1/public/intel/2022.3/tbb/2021.7.1/lib/intel64/gcc4.8:/mmfs1/public/intel/2022.3/debugger/2021.7.1/gdb/intel64/lib:/mmfs1/public/intel/2022.3/dal/2021.7.1/lib/intel64:/usr/public/intel/2022.3/mpi/2021.7.1/lib:/usr/public/intel/2022.3/mpi/2021.7.1/libfabric/lib:/usr/public/intel/2022.3/mpi/2021.7.1/lib/release:/cm/shared/apps/slurm/current/lib64/slurm:/cm/shared/apps/slurm/current/lib64
The libmpifort.so (.a) and libmpi.so (.a) are in the LD_LIBRARY_PATH
[baoju@l001 vasp_oneapi_intel_omp_hdf5]$ ls /usr/public/intel/2022.3/mpi/2021.7.1/lib
debug/ libmpicxx.a* libmpicxx.so.12@ libmpicxx.so.12.0.0* libmpifort.so@ libmpifort.so.12.0@ libmpijava.so@ libmpijava.so.1.0* libtvmpi.so@ libtvmpi.so.12.0.0* pkgconfig/ release_mt@
debug_mt@ libmpicxx.so@ libmpicxx.so.12.0@ libmpifort.a* libmpifort.so.12@ libmpifort.so.12.0.0* libmpijava.so.1@ libmpi_shm_heap_proxy.so* libtvmpi.so.12@ mpi.jar* release/
[baoju@l001 vasp_oneapi_intel_omp_hdf5]$ ls /usr/public/intel/2022.3/mpi/2021.7.1/lib/release
libmpi.a* libmpi.dbg* libmpi_ilp64.a* libmpi_ilp64.so@ libmpi_ilp64.so.4@ libmpi_ilp64.so.4.1* libmpi.so@ libmpi.so.12@ libmpi.so.12.0@ libmpi.so.12.0.0*
[baoju@l001 vasp_oneapi_intel_omp_hdf5]$
Thanks!
I dig a bit more. The makefile can't link to the libmpifort.so and libmpi.so libs.
chi_base.o wpot.o local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o bse_te.o bse.o time_propagation.o acfdt.o afqmc.o rpax.o chi.o acfdt_GG.o dmft.o GG_base.o greens_orbital.o lt_mp2.o rnd_orb_mp2.o greens_real_space.o chi_GG.o chi_super.o sydmat.o rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o wave_interpolate.o linear_response.o auger.o dmatrix.o phonon.o wannier_mats.o elphon.o core_con_mat.o embed.o extpot.o rpa_high.o fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o main.o -Llib -ldmy -Lparser -lparser -lstdc++ -L/mmfs1/public/intel/2022.3/mkl/2022.2.1//lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
ifort: command line remark #10412: option '-mkl' is deprecated and will be removed in a future release. Please use the replacement option '-qmkl'
ld: cannot find -lmpifort
ld: cannot find -lmpi
make[2]: *** [makefile:132: vasp] Error 1
make[2]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/std'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:129: all] Error 1
make[1]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/std'
make: *** [makefile:17: std] Error 2
make: *** Waiting for unfinished jobs....
ld: cannot find -lmpifort
ld: cannot find -lmpi
make[2]: *** [makefile:132: vasp] Error 1
make[2]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/gam'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:129: all] Error 1
make[1]: Leaving directory '/mmfs1/data/baoju/Softwares/VASP/vasp.6.4.0.CINEB/vasp.6.4.0_noCINEB_HDF/Wei/vasp_oneapi_intel_omp_hdf5/build/gam'
make: *** [makefile:17: gam] Error 2
I did check the LD_LIBRARY_PATH
[baoju@l001 vasp_oneapi_intel_omp_hdf5]$ echo $LD_LIBRARY_PATH
/mmfs1/public/intel/2022.3/compiler/2022.2.1/linux/compiler/lib/intel64_lin:/mmfs1/public/intel/2022.3/ipp/2021.6.2/lib/intel64:/mmfs1/public/intel/2022.3/mkl/2022.2.1/lib/intel64:/mmfs1/public/intel/2022.3/tbb/2021.7.1/lib/intel64/gcc4.8:/mmfs1/public/intel/2022.3/debugger/2021.7.1/gdb/intel64/lib:/mmfs1/public/intel/2022.3/dal/2021.7.1/lib/intel64:/usr/public/intel/2022.3/mpi/2021.7.1/lib:/usr/public/intel/2022.3/mpi/2021.7.1/libfabric/lib:/usr/public/intel/2022.3/mpi/2021.7.1/lib/release:/cm/shared/apps/slurm/current/lib64/slurm:/cm/shared/apps/slurm/current/lib64
The libmpifort.so (.a) and libmpi.so (.a) are in the LD_LIBRARY_PATH
[baoju@l001 vasp_oneapi_intel_omp_hdf5]$ ls /usr/public/intel/2022.3/mpi/2021.7.1/lib
debug/ libmpicxx.a* libmpicxx.so.12@ libmpicxx.so.12.0.0* libmpifort.so@ libmpifort.so.12.0@ libmpijava.so@ libmpijava.so.1.0* libtvmpi.so@ libtvmpi.so.12.0.0* pkgconfig/ release_mt@
debug_mt@ libmpicxx.so@ libmpicxx.so.12.0@ libmpifort.a* libmpifort.so.12@ libmpifort.so.12.0.0* libmpijava.so.1@ libmpi_shm_heap_proxy.so* libtvmpi.so.12@ mpi.jar* release/
[baoju@l001 vasp_oneapi_intel_omp_hdf5]$ ls /usr/public/intel/2022.3/mpi/2021.7.1/lib/release
libmpi.a* libmpi.dbg* libmpi_ilp64.a* libmpi_ilp64.so@ libmpi_ilp64.so.4@ libmpi_ilp64.so.4.1* libmpi.so@ libmpi.so.12@ libmpi.so.12.0@ libmpi.so.12.0.0*
[baoju@l001 vasp_oneapi_intel_omp_hdf5]$
Thanks!
-
jonathan_lahnsteiner2
- Global Moderator
- Posts: 215
- Joined: Fri Jul 01, 2022 2:17 pm
Re: Vasp6.4.0 build errors with oneapi 2021.7.1
Dear junweilucasbao,
You are getting the error
Are you setting the flags -lmpifort and -lmpi in your makefile.inculde.intel_omp by hand?
Because these flags are not set in the arch/makefile.include_intel_omp shipped with vasp6.4.0.
Could you please try to go to the vasp base folder and do
and then try to compile with
You have to activate your intel one api first.
I hope this is of help
All the best Jonathan
You are getting the error
Code: Select all
ld: cannot find -lmpifort
ld: cannot find -lmpi
Because these flags are not set in the arch/makefile.include_intel_omp shipped with vasp6.4.0.
Could you please try to go to the vasp base folder and do
Code: Select all
cp ./arch/makefile.inculde.intel_omp makefile.include
Code: Select all
make DEPS=1 -j I hope this is of help
All the best Jonathan