[Wien] k-point paralleization in WIEN2K_09.1

[Kakhaber Jandieri]

Dear WIEN2K users

I am trying to run WIEN2K_09.1 compiled with
/opt/intel/mpich-1.2.5.3/bin/mpif90  + 
/opt/intel/mkl/10.0.1.014/lib/em64t. on a cluster of dual core AMD
Opteron processors.

Here are the details:

O   Compiler options:        -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML
L   Linker Flags:            $(FOPT) -L/opt/intel/mkl/10.0.1.014/lib/em64t
 P   Preprocessor flags       '-DParallel'
R   R_LIB (LAPACK+BLAS):     -Bstatic -lmkl_lapack -lmkl_em64t -lguide
-Bdynamic –lpthread
RP  RP_LIB(SCALAPACK+PBLAS): -L/opt/intel/mkl/10.0.1.014/lib/em64t
-lmkl_scalapack_lp64 -lmkl_blacs_lp64 -lmkl_core -lmkl_intel_lp64
-lmkl_solver_lp64_sequential -lmkl_em64t -lmkl_sequential
-lmkl_intel_thread -lmkl_lapack -lmkl_cdft -lmkl_cdft_core
-lmkl_solver_lp64 -lguide -lpthread -L/home/kakhaber/fftw-2.1.5/lib/
-lfftw_mpi -lfftw
FP  FPOPT(par.comp.options): $(FOPT)
MP  MPIRUN commando        : /opt/intel/mpich-1.2.5.3/bin/ mpirun  -np
_NP_ -machinefile _HOSTS_ _EXEC_

The compilation was OK, without any errors or warnings.

If I know correctly, usually the MPI -parallelization is more
problematic then k-point parallelization. In my case the MPI-parallel
job (but with one k-point) runs successfully, but the k-point parallel
job with 4 k-point gives the error:

/home/kakhaber/WIEN2K_09/lapw1cpara -c lapw1.def   failed.

Here is my .machines file:

granularity:1
1:node138
1:node130
1:node126
1:node120


Some additional information that may be helpful:

I also tried WIEN2K_08.1 compiled with the same options (except of fftw, of course). In this case MPI-parallel job crashed. 
The k-point parallel job seemed to work, but I found out that all processes were running on a master node, while all other nodes were essentially idle. 
I found in mailing list that the solution might be the –nolocal option in mpirun command, but the result was the same. 

I will be extremely thankful for any suggestion. 

Kakhaber Jandieri

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