[Wien] WARNING During SCF Calculations

[Gavin Abo]

How did you recompile?

Using sitconfig:

username at computername:~/Desktop$ cd $WIENROOT
username at computername:~/WIEN2k$ ./siteconfig

    *********************************************************
    *                        W I E N                        *
    *                  site configuration                   *
    *********************************************************
...
       D   Dimension Parameters
...

   Selection: D

***********************************************************************
    *                      (Re-)Dimension parameters                      *
***********************************************************************

...

     Change parameters in:

     1   lapw1  (e.g. NMATMAX, NUME)
     A   all programs (usually not necessary)

     Q   to quit

      Selection: A
       PARAMETER          (NMATMAX=   19000)
       PARAMETER          (NUME=   6000)

Which parameter to change? (q to quit): NMATMAX


      set value for NMATMAX=40000
...

The present values are:
       PARAMETER          (NMATMAX=   40000)
       PARAMETER          (NUME=   6000)

     Change parameters in:

     1   lapw1  (e.g. NMATMAX, NUME)
     A   all programs (usually not necessary)

     Q   to quit

      Selection: Q

*********************************************************
    *                        W I E N                        *
    *                  site configuration                   *
    *********************************************************

...
       R   Compile/Recompile
...

   Selection: R

***********************************************************************
    *                      Compile/Recompile programs                     *
***********************************************************************

      M   Compile programs with modified parameters
      A   Compile all programs
      S   Select program

      Q   Quit

      Selection: M

...
Compile time errors (if any) were:
                                                        <- Should be 
blank lines here showing no compiler errors.

Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.

or do navigate to the lapw1 directory and do:

username at computername:~/Desktop$ cd $WIENROOT/SRC_lapw1
username at computername:~/WIEN2k/SRC_lapw1$ make clean
username at computername:~/WIEN2k/SRC_lapw1$ make all
username at computername:~/WIEN2k/SRC_lapw1$ cp lapw1 lapw1c lapw1_mpi 
lapw1c_mpi ..

Are there WIEN2k installation files at more than one location on your 
system?  Is the system using the one you expect?  For example, maybe do:

username at computername:~/Desktop$ which lapw1

Does the output show it pointing your lapw1 file or to a different one 
installed on the cluster?

On 11/5/2017 7:26 AM, sandeep Kumar wrote:
> 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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