[Wien] lapw2 QTL-B crash with MPI, but not with k-parallel

[Johan Eriksson]

Dear Wien community,
I'm running the latest Wien2k release on a linux cluster. IFORT 10.1, 
cmkl 9.1, openmpi 1.2.5).
The cases are running fine with k-point parallelization + MPI lapw0. 
However, since there are many more cpus than k-points and infiniband 
interconnects I want to use full MPI parallelization. First I ran my 
case with k-point parallel for a few cycles, stopped, ran clean_lapw and 
then switched to MPI. After a few iterations I started getting QTL-B 
warnings and it crash. If I switch back to k-point parallel it runs just 
fine again.
What am I doing wrong here? Could it be that I'm using the iterative 
diagonalization scheme (-it switch)? Should I try some other mkl och MPI 
implementation?

Also, why is it that the serial benchmark 'x lapw1 -c' is so unstable 
with mkl 10 then using OMP_NUM_THREADS>=4? With cmkl 9.1 it works fine 
with 1,2,4 and 8 threads. When mkl 10 works it is however faster than 
cmkl 9.1.



/Johan Eriksson