[gmx-users] Help with Testset

Mark Abraham Mark.Abraham at anu.edu.au
Tue Aug 11 05:24:13 CEST 2009

b95203004 at ntu.edu.tw wrote:
> Hi,
> I have installed Gromacs without error, however, the testset result in:
> FAILED. Check files in rb1
> 1 out of 16 simple tests FAILED
> FAILED. Check files in dec+water
> 1 out of 14 complex tests FAILED
> I do not worry about the dec+water, since it is explained in the 
> testset, but I don't know what to do about rb1. No output is found.
> What should I do??

The test set is currently getting an overhaul. The simple/rb1 test is 
flawed, as I mentioned on gmx-developers yesterday. IIRC, I found 
versions 3.3.3 and 3.3.2 would fail simple/rb1, but 4.0.5 would pass it 
even with the flaw.

It is always a good idea to cite the version number you are using 
whenever discussing GROMACS, since there are known bugs and issues.


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