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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100613/30b0bf0c/attachment.htm>