Re: [OMPI users] crashes in VASP with openmpi 1.6.x

2012-10-03 Thread Noam Bernstein
Thanks to everyone who answered, in particular Ake Sandgren, it appears to be a weird problem with acml that somehow triggers a seg fault in libmpi, but only when running on Opterons. I'd still be interested in figuring out how to get a more complete backtrace, but at least the immediate problem i

Re: [OMPI users] crashes in VASP with openmpi 1.6.x

2012-10-02 Thread Albert Everett
For what it's worth, on our cluster I currently do compile VASP with OpenMPI but we do not include ScaLAPACK because we didn't see a speedup from including it. So far we haven't seen improvements from using OpenMP in VASP or MKL, so we're not doing much with OpenMP either. On our shared memory

[OMPI users] crashes in VASP with openmpi 1.6.x

2012-10-02 Thread Noam Bernstein
Hi - I've been trying to run VASP 5.2.12 with ScaLAPACK and openmpi 1.6.x on a single 32 core (4 x 8 core) Opteron node, purely shared memory. We've always had occasional hangs with older OpenMPI versions (1.4.3 and 1.5.5) on these machines, but infrequent enough to be usable and not worth my tim