Dear WIEN2K community, I am a new user of WIEN2K, and just compiled it using the following options:
current:FOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include current:FPOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include current:OMP_SWITCH:-qopenmp current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5 current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core current:FFTWROOT:/home/ec2-user/FFTW338/ current:FFTW_VERSION:FFTW3 current:FFTW_LIB:lib current:FFTW_LIBNAME:fftw3 current:LIBXCROOT: current:LIBXC_FORTRAN: current:LIBXC_LIBNAME: current:LIBXC_LIBDNAME: current:SCALAPACKROOT:$(MKLROOT)/lib/ current:SCALAPACK_LIBNAME:mkl_scalapack_lp64 current:BLACSROOT:$(MKLROOT)/lib/ current:BLACS_LIBNAME:mkl_blacs_intelmpi_lp64 current:ELPAROOT: current:ELPA_VERSION: current:ELPA_LIB: current:ELPA_LIBNAME: current:MPIRUN:srun -K -N_nodes_ -n_NP_ -r_offset_ _PINNING_ _EXEC_ current:CORES_PER_NODE:1 current:MKL_TARGET_ARCH:intel64 setenv TASKSET "no" if ( ! $?USE_REMOTE ) setenv USE_REMOTE 1 if ( ! $?MPI_REMOTE ) setenv MPI_REMOTE 0 setenv WIEN_GRANULARITY 1 setenv DELAY 0.1 setenv SLEEPY 1 setenv WIEN_MPIRUN "srun -K -N_nodes_ -n_NP_ -r_offset_ _PINNING_ _EXEC_" if ( ! $?CORES_PER_NODE) setenv CORES_PER_NODE 1 # if ( ! $?PINNING_COMMAND) setenv PINNING_COMMAND "--cpu_bind=map_cpu:" # if ( ! $?PINNING_LIST ) setenv PINNING_LIST "0,8,1,9,2,10,3,11,4,12,5,13,6,14,7,15" Then, I ran a k-point parallelization with the .machines file below, and it worked perfectly: granularity:1 1:machine1 2:machine2 extrafine:1 But, when I tried to parallelize it over MPI with the new .machines file: granularity:1 1:machine1 machine2 extrafine:1 lapw1 crashed with the error message as ** Error in Parallel LAPW1 **. LAPW1 STOPPED ** check ERROR FILES! SEP INFO = -21 ‘SECLR4’. -SYEVX (Scalapack/LAPACK) failed Although I understand that the 21st parameter of the SYEVX subroutine is incorrect, I am not sure how to fix the problem. I actually have linked WIEN2K with NETLIB’s SCALAPACK/LAPACK/BLAS instead of MKL. But the same error appeared again. Please help me out. Thanks. Hanning Chen, Ph.D. Department of Chemistry American University Washington, DC 20016
_______________________________________________ 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