Dear Professor Peter Blaha and WIEN2k users, According to your suggestion, I have changed NMATMAX value and recompile it but still, I am facing the same problem.
These are the details which I have used during installations of WIEN2k_17.1 version: WIEN_2K COMPLIER: fortran:ifort c:icc parallel:mpiifort WIEN2k_OPTIONS current:FOPT:-O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include current:FPOPT:-O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread current:FFTWROOT:/home/qnt/sandeep/fftw/ current:FFTW_VERSION:FFTW3 current:FFTW_LIB:lib current:FFTW_LIBNAME:fftw3 current:LIBXCROOT:/home/qnt/sandeep/libxc/ current:LIBXC_FORTRAN:xcf03 current:LIBXC_LIBNAME:xc current:SCALAPACKROOT:/opt/intel/composer_xe_2013_sp1.0.080/mkl/lib/ current:SCALAPACK_LIBNAME:mkl_scalapack_lp64 current:BLACSROOT:/opt/intel/composer_xe_2013_sp1.0.080/mkl/lib/ current:BLACS_LIBNAME:mkl_blacs_intelmpi_lp64 current:ELPAROOT: current:ELPA_VERSION: current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ current:CORES_PER_NODE:1 current:MKL_TARGET_ARCH:intel64 $WIENROOT/SRC_lapw1/param.inc: ! ! Constant parameter definition ! INTEGER LMAX, LMMX, LOMAX, restrict_output INTEGER NATO, NDIF, NKPTSTART, NMATMAX, NRAD INTEGER NSYM, NUME,NVEC1, NVEC2, NVEC3 INTEGER NWAV,NMATIT,NUMEIT,HB,NMATBL,nloat PARAMETER (LMAX= 13) PARAMETER (LMMX= 120) PARAMETER (LOMAX= 3) PARAMETER (NKPTSTART= 100) PARAMETER (NMATMAX= 40000) PARAMETER (NRAD= 881) PARAMETER (NSYM= 48) PARAMETER (NUME= 8000) PARAMETER (NVEC1= 35) PARAMETER (NVEC2= 35) PARAMETER (NVEC3= 95) ! PARAMETER (nloat= 60) ! should be 3 for only one LO PARAMETER (RESTRICT_OUTPUT= 9999) ! 1 for mpi with less output-files ~ I have also got the file parallel_option which has the contains below: setenv TASKSET "no" if ( ! $?USE_REMOTE ) setenv USE_REMOTE 0 if ( ! $?MPI_REMOTE ) setenv MPI_REMOTE 0 setenv WIEN_GRANULARITY 1 setenv DELAY 0.1 setenv SLEEPY 1 setenv WIEN_MPIRUN "mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_" setenv CORES_PER_NODE 1 ~ Our cluster memory is 132 GB. We have 33 compute nodes and 592 compute cores. Please correct me if I am wrong in terms of parallel installation as well as NMATMAX. Please suggest me so that I could get rid of this problem. I would be thankful. Thanks Sandeep Kumar -- Dr. Sandeep Kumar, Post-doc Department of Chemistry, The Lise Meitner-Minerva Center for Computational Quantum Chemistry & The Institute for Nanotechnology and Advanced Materials, Bar-Ilan University, Ramat-Gan 52900, Israel
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