Hi,
I have compiled gromacs 4.0.5 on our mac cluster (64bit) using openmpi
1.3.3 and gcc 4.2.1.
No my problem is grompp. When I manually run grompp it runs smoothly,
but when I run it as part of a job to our cluster it crashes:
/var/spool/torque/mom_priv/jobs/ ... .SC: line 27: 91546 Segmentation
fault grompp
Any idea?
Cheers,
Itamar
---
"In theory, there is no difference between theory and practice. But,
in practice, there is." - Jan L.A. van de Snepscheut
===========================================
| Itamar Kass, Ph.D.
| Postdoctoral Research Fellow
|
| Department of Biochemistry and Molecular Biology
| Building 77 Clayton Campus
| Wellington Road
| Monash University,
| Victoria 3800
| Australia
|
| Tel: +61 3 9902 9376
| Fax: +61 3 9902 9500
| E-mail: [email protected]
============================================
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