[Wien] MPI parallelization failure for lapw1

[Hanning Chen]

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

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