topic resolved. in Intel® oneAPI Math Kernel Library

Linking issues with Siesta 4.1-b3 and MKL 2018

Jesse_Q_ — Fri, 06 Apr 2018 14:55:57 GMT

Using the latest 2018 intel compilers and mkl with openmpi or mpich on OSX i get numerous mkl reference errors during linking of siesta. I have included the arch.make and a log file that contains the FFLAGS = -O0 -g -check bounds -traceback. Any information would be appreciated.

The following used openmpi-3.0.1; however, the exact same issue happens with mpich-3.1.4

https://jessequinn-my.sharepoint.com/:u:/g/personal/me_jessequinn_info/EZUK_6HTvOdOo_QeZ1-mqMwBudsBPNWDKJ2Ip6TxwOiCdQ?e=fafo6i

siesta version 4.1-b3

Any guidance would be appreciated.

resolved.

Jesse_Q_ — Sat, 07 Apr 2018 14:28:28 GMT

resolved.

The following resolved the linking errors

LIBS = -qopenmp $(MKL)/lib/libmkl_blas95_ilp64.a $(MKL)/lib/libmkl_lapack95_ilp64.a $(INTEL_LIBS) -Wl,-rpath,$(MKL)/lib \
-lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_mpich_ilp64 -liomp5 -lpthread -lm -ldl \
$(HDF5_LIBS) -Wl,-rpath,$(HDF5_ROOT)/lib -lhdf5hl_fortran -lhdf5_fortran -lhdf5_hl -lhdf5 \
$(NETCDF_LIBS) -Wl,-rpath,$(NETCDF_ROOT)/lib -lnetcdf $(NETCDFF_LIBS) -Wl,-rpath,$(NETCDFF_ROOT)/lib -lnetcdff \
$(OTHER_LIBS) -Wl,-rpath,$(HOME)/Packages/zlib-1.2.11/lib -lz \
$(MPI_LIBS) -Wl,-rpath,$(HOME)/Packages/mpich-3.1.4/lib -lmpi $(COMP_LIBS)

Hi Jesse,

Ying_H_Intel — Sun, 08 Apr 2018 00:48:30 GMT

Hi Jesse,

Nice to know you resolved the problem. Just let you know, here is MKL library link advisor :

https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/
which will help to provide the exact MKL library wanted when you link in application.

for example, -qopenmp $(MKL)/lib/libmkl_blas95_ilp64.a $(MKL)/lib/libmkl_lapack95_ilp64.a $(INTEL_LIBS) -Wl,-rpath,$(MKL)/lib \
-lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_mpich_ilp64 -liomp5 -lpthread -lm -ldl

Here you are using the ILP64 (integer is 64bit). Please make sure your siesta application ask the 64bit integer.

Best Regards,
Ying