Hello,
Can someone please suggest how to fix my compilation script?
I am trying to compile NWChem on an Intel x86_64 with MPI and black, slapack and blas
Here is the script that I sourced:
export NWCHEM_TOP=/tmp/nwchem-6.6
export NWCHEM_MODULES="nwpw driver stepper mp2_grad rimp2 ccsd property hessian vib"
export FC=ifort
export CC=icc
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=MPI-PR
export HAS_BLAS=yes
export BLASOPT="-mkl=sequential"
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MA_USE_ARMCI_MEM=Y
export GA_DIR=ga-5-4
export USE_NOFSCHECK=TRUE
export USE_NOIO=TRUE
export USE_OPENMP=N
- FROM ./contrib/distro-tools/build_nwchem |tee build_nwchem.log:
export MPI_INCLUDE="-I/opt/intel/compilers_and_libraries_2016.3.210/linux/mpi/intel64/include\
-I/opt/intel/compilers_and_libraries_2016.3.210/linux/mpi/intel64/include"
export MPI_LIB="-L/opt/intel/compilers_and_libraries_2016.3.210/linux/mpi/intel64/lib/release_mt \
-L/opt/intel/compilers_and_libraries_2016.3.210/linux/mpi/intel64/lib"
export LIBMPI="-lmpifort -lmpi -lmpigi -ldl -lrt -lpthread"
- FROM MKL INTEL ADVISOR:
export USE_SCALAPACK=y
export SCALAPACK="-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential \
-lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl"
export SCALAPACK_LIB="$SCALAPACK"
export SCALAPACK_LIBS="$SCALAPACK"
I am getting the following errors:
In function `gai_lu_solve_':
scalapack.F:(.text+0xec5): undefined reference to `numroc_'
scalapack.F:(.text+0xeec): undefined reference to `numroc_'
scalapack.F:(.text+0xf13): undefined reference to `numroc_'
scalapack.F:(.text+0xf3a): undefined reference to `numroc_'
scalapack.F:(.text+0x1605): undefined reference to `descinit_'
scalapack.F:(.text+0x1655): undefined reference to `descinit_'
scalapack.F:(.text+0x16b4): undefined reference to `pdgetrf_'
scalapack.F:(.text+0x1735): undefined reference to `pdgetrs_'
scalapack.F:(.text+0x1ad5): undefined reference to `blacs_gridinit_'
scalapack.F:(.text+0x1b02): undefined reference to `blacs_gridinfo_'
scalapack.F:(.text+0x1b2c): undefined reference to `blacs_gridexit_'
scalapack.F:(.text+0x1b4f): undefined reference to `blacs_gridexit_'
scalapack.F:(.text+0x1dbf): undefined reference to `blacs_gridinfo_'
thank you very much, please let me know if you need more info. Marcela
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