Re: [gmx-users] Gromacs 2016.3 orte error while running on cluster

2018-01-17 Thread Rainer Rutka
HI! WORKS LIKE A CHARM NOW. Thank you for your hints! .-) Am 17.01.2018 um 13:04 schrieb Rainer Rutka: HI! Just a question. We try to start a MPIed job with Gromacs 2016.3 on our cluster-system here in Germany. Unfortunately we get this error: An ORTE daemon has unexpectedly failed after

Re: [gmx-users] Gromacs 2016.3 orte error while running on cluster

2018-01-17 Thread Szilárd Páll
Hi, This is an error emitted by hwloc library that GROMACS uses (and OpenMPI too). As there is no indication of other errors, as the message states you can disable it with the HWLOC_HIDE_ERRORS variable which should allow the run to start. You could also recompile GROMACS with a more recent

[gmx-users] Gromacs 2016.3 orte error while running on cluster

2018-01-17 Thread Rainer Rutka
HI! Just a question. We try to start a MPIed job with Gromacs 2016.3 on our cluster-system here in Germany. Unfortunately we get this error: An ORTE daemon has unexpectedly failed after lunch... See more in the attached gromacs-run-error.txt file. Our submit-script is attached, too: