[gmx-users] Help with Testset

[Mark Abraham]

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.

Mark