Dear Wien2k users, I have successfully installed the Wien2k_21 version at the HPC cluster (CrayXC40) of my institute ( http://www.serc.iisc.ac.in/supercomputer/for-traditional-hpc-simulations-sahasrat/),. While running the parallel calculations there, I noticed a "lapw0_mpi: error" as given below. But when I submit the same job by removing the "-p" switch, it has been completed without errors. The error has been given below,
============ /home/proj/21/isuch/soft/cray/wien2k/lapw0_mpi: error while loading shared libraries: libmpi_usempif08.so.40: cannot open shared object file: No such file or directory [1] Exit 127 mpirun -np 48 /home/proj/21/isuch/soft/cray/wien2k/lapw0_mpi lapw0.def >> .time00 cat: No match. grep: *scf1*: No such file or directory grep: lapw2*.error: No such file or directory ========= I did not find such a library in my MPI_ROOT/lib path and nowhere I found it within the cluster. I have searched on the internet for that library and found that it may be installed externally ( https://pkgs.org/download/libmpi_usempif08.so.40(openmpi-i386)). Kindly suggest to me what I should do, whether I miss something while linking available library paths or should I go with a new installation of that library..? Your suggestions are really helpful to me. the WIEN2k_OPTIONS are given below ========== current:FOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include -I/opt/intel/compilers_and_libraries_2019.5.281/linux/mpi/intel64/include current:FPOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include -I/opt/intel/compilers_and_libraries_2019.5.281/linux/mpi/intel64/include current:OMP_SWITCH:-qopenmp current:OMP_SWITCHP:-qopenmp current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5 current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core current:RP_LIBS:$(R_LIBS) current:FFTWROOT:/opt/cray/pe/fftw/3.3.8.3/x86_64/ current:FFTW_VERSION:FFTW3 current:FFTW_LIB:lib current:FFTW_LIBNAME:fftw3 current:LIBXCROOT:/home/proj/21/isuch/soft/cray/libxc/ current:LIBXC_FORTRAN:xcf03 current:LIBXC_LIBNAME:xc current:LIBXC_LIBDNAME:lib current:SCALAPACKROOT:$(MKLROOT)/lib/ current:SCALAPACK_LIBNAME:libmkl_scalapack_lp64 current:BLACSROOT:$(MKLROOT)/lib/ current:BLACS_LIBNAME:libmkl_blacs_intelmpi_lp64 current:ELPAROOT: current:ELPA_VERSION: current:ELPA_LIB: current:ELPA_LIBNAME: current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ current:CORES_PER_NODE:24 current:MKL_TARGET_ARCH:intel64 =========== thanks Venkatesh Postdoctoral Fellow, Department of Instrumentation and Applied Physics IISc Bangalore, India
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
