spoel at xray.bmc.uu.se
Thu Nov 25 00:26:48 CET 2004
On Wed, 2004-11-24 at 16:30 -0500, Lianqing Zheng wrote:
> Dear GMX-pals,
> I try to run NPT MD simulation of RDX and got a segmentation error for
> non-mpi version and "MPI process rank 0 (n0, p10908) caught a SIGSEGV."
> error for lam/mpi version. This happens when PME is turned on. When I use
> Cut-off, it gets stuck at step 5 and temperature becomes extremely high.
sounds like a bad starting structure.
> Another question is about dihedral entries. If there are repeated
> entries, such as:
> 1 2 3 4 1 180.0 10.0 2
> 1 2 3 4 1 180.0 1.0 4
> The results will be summation of these two or only the second?
> Thanks a lot!
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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