Hi,
Thanks for the report. For diagnosis, I would suggest using the GROMACS
internal BLAS and LAPACK, since those you are supplying seem like they
might have OpenMP support. Such support would be likely not useful for
GROMACS, and is perhaps a contributor to this problem. Accordingly, don't
do any
A small update on this:
* I also ran into this issue with MPICH2, but things were fine and dandy with
MVAPICH2, no idea why
* the issue was resolved by setting the environment variable $OMP_NUM_THREADS
to 1, which suggests this is a thread-safety issue (not sure where though)
K.
On 20 Dec 201
Hello,
I'm having trouble with the GROMACS regression test hanging with a GROMACS
built with a GCC/OpenMPI/OpenBLAS/FFTW toolchain, when MPI support is enabled
(both with and without OpenMP support).
The tests work fine when I'm using the exact same build procedure, except for
enabling MPI supp
