[gmx-users] problems

Lianqing Zheng lzheng at me.rochester.edu
Wed Nov 24 22:30:52 CET 2004

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.

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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