[gmx-users] Test suit failures

[Mark Abraham]

Bert wrote:
> Dear gmx-users,
> 
> I have done a test using test suit 4.0.4, and I got some failures as follows.
> 
> All 16 simple tests PASSED
> FAILED. Check files in aminoacids
> FAILED. Check files in field
> FAILED. Check files in tip4p
> FAILED. Check files in water

Those fail frequently on normal installations because they are 
susceptible to differences in the virial.

> 4 out of 14 complex tests FAILED
> FAILED. Check files in kernel020
> FAILED. Check files in kernel120
> FAILED. Check files in kernel121
> FAILED. Check files in kernel122
> FAILED. Check files in kernel123
> FAILED. Check files in kernel124
> FAILED. Check files in kernel220
> FAILED. Check files in kernel221
> FAILED. Check files in kernel222
> FAILED. Check files in kernel223
> FAILED. Check files in kernel224
> FAILED. Check files in kernel320
> FAILED. Check files in kernel321
> FAILED. Check files in kernel322
> FAILED. Check files in kernel323
> FAILED. Check files in kernel324
> 16 out of 63 kernel tests FAILED

These are caused by a known bug in GROMACS.

> All 45 pdb2gmx tests PASSED
> 
> My gcc version is 4.1.1, and both gmx 4.0.4 and 4.0.5 get exactly the
> same failures on my Xeon 8 core based linux. For example, in
> /kernel/kernel020

You'll probably be fine if you either upgrade your gcc version or learn 
that your particular 4.1.x series compiler has its bugs fixed.

Mark