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
