Peyman Yamin wrote:
Hey Mark,
thanks for the swift reply.
I installed 4.0.5 now. with the same testset it failes this time on some of
the kernel tests though all pdb2gmx ones pass.
As far as I understood, I should simply ignore it?
Probably. If there's a problem, it's probably not yours.
I didn't use --enable-mpi but when I run test script with -np 4, it does the
job clearly faster! Well, I wonder!
If you look at the top of the .log files in the subdirectories you will
see whether it was a parallel calculation. If so, then you must be
calling some version of GROMACS other than the one you've compiled
without --enable-mpi.
Mark
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