Mark Abraham wrote:
Simba Xiao wrote:
Dear all,
Does your GMX 4 past the gmxtest package in the gmx wiki ?
My Gromacs 4.0.4 can not pass all the test. The test tip4p, ti4pflex
and some kernel issues failed.
That's normal at the moment, unfortunately. Future releases of gmxtest
will probably fix the non-kernel issues, and GROMACS > 4.0.5 will fix
the kernel issues.
Sorry, I mis-remembered something. The kernel issues were caused by a
hard-to-provoke bug in 3.3.x which provided the reference trajectories.
GROMACS 4.0.x are fine, but the test fails because of the flawed
reference values. See bugzilla 313 for details.
Mark
I use standard packages and everything looks find. The simulation
result are good and identical to gromacs 3.3.3.
But, still it annoys me with the test result.
Can somebody tell how much the test matters and can somebody tell
something more than the wiki tells (It dose not explain much).
Well, it does explain things, but not such that a new GROMACS user can
get a useful result from existing versions of gmxtest. I'll upgrade the
wiki documentation if/when a gmxtest re-release happens.
Mark
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