Re: [gmx-users] multinode issue

2014-12-06 Thread Éric Germaneau
Dear Mark, Dear Szilárd, Thank you for your help. I did try different I_MPI... option without success. Something I can't figure is I can run jobs with 2 or more OpenMP threads per MPI process, but not just one. It crash doing one OpenMP threads per MPI process, even I disable I_MPI_PIN.

Re: [gmx-users] multinode issue

2014-12-06 Thread Mark Abraham
On Sat, Dec 6, 2014 at 9:29 AM, Éric Germaneau german...@sjtu.edu.cn wrote: Dear Mark, Dear Szilárd, Thank you for your help. I did try different I_MPI... option without success. Something I can't figure is I can run jobs with 2 or more OpenMP threads per MPI process, but not just one. It

Re: [gmx-users] multinode issue

2014-12-06 Thread Éric Germaneau
Thanks Mark for having tried to help. On 12/06/2014 10:08 PM, Mark Abraham wrote: On Sat, Dec 6, 2014 at 9:29 AM, Éric Germaneau german...@sjtu.edu.cn wrote: Dear Mark, Dear Szilárd, Thank you for your help. I did try different I_MPI... option without success. Something I can't figure is I

Re: [gmx-users] multinode issue

2014-12-05 Thread Szilárd Páll
I don't think this is a sysconf issue. As you seem to have 16-core (hw thread?) nodes, it looks like sysnconf returned the correct value (16), but the OpenMP runtime actually returned 1. This typically means that the OpenMP runtime was initialized outside mdrun and for some reason (which I'm not

Re: [gmx-users] multinode issue

2014-12-05 Thread Szilárd Páll
On a second thought (and a quick googling), it _seems_ that this is an issue caused by the following: - the OpenMP runtime gets initialized outside mdrun and its threads (or just the master thread), get their affinity set; - mdrun then executes the sanity check, point at which omp_get_num_procs(),