[gmx-users] Re: gromacs

[Mark Abraham]

These messages are characteristic of correctly-functioning GROMACS. This 
is why using the test set is not encouraged. See 
http://www.gromacs.org/index.php?title=Download_%26_Installation/Test-Set for 
links with more information.

Also, why bother doing a fresh install of a GROMACS version that is more 
than a year older than the most recent one? If you want correctness, get 
the latest version :-)

Mark

On 21/04/2010 6:41 PM, Liu Shiyong wrote:
> All 63 kernel tests PASSED
> Here follows a list of the lines in reference_s.log and ener.log which
> did not
> pass the comparison test within tolerance 0.05
> Index  Reference   This test       Error  Description
>    11    -34.5967    -42.0952   0.0977748  1aml.pdb with G53a6 using
> vsite=none and water=spc
>    12    -34.5967    -42.0952   0.0977748  1aml.pdb with G53a6 using
> vsite=none and water=spce
> There were 2/45 differences in final energy with the reference file
> pdb2gmx tests FAILED
>
>
>
> On Wed, Apr 21, 2010 at 4:36 PM, Liu Shiyong <liushiyong at gmail.com
> <mailto:liushiyong at gmail.com>> wrote:
>
>     Dear all,
>
>     I download gromacs-4.0.5 and installed it.
>
>     I got the test by git.
>
>     git clone|git://git.gromacs.org/regressiontests.git  <http://git.gromacs.org/regressiontests.git>|
>
>
>       then:
>
>     Testing fe_test . . . PASSED
>     Testing field . . . FAILED. Check checkvir.out (264 errors) files in
>     field
>     Testing nacl . . . PASSED
>     Testing sw . . . PASSED
>     Testing tip4p . . . FAILED. Check checkvir.out (95 errors) files in
>     tip4p
>     Testing tip4pflex . . . PASSED
>     Testing urea . . . PASSED
>     Testing water . . . FAILED. Check checkvir.out (145 errors) files in
>     water
>     3 out of 14 complex tests FAILED
>
>     Best
>
>
>     --
>     Shiyong Liu
>     ------------------------------------------------------------------
>     Biomolecular Physics and Modeling Group, Department of Physics,
>     Huazhong University of Science and Technology, Wuhan 430074, Hubei,
>     China
>     Tel：86-27-87558335-608
>     ------------------------------------------------------------------
>     Chinese Version:
>     ------------------------------------------------------------------
>     刘士勇
>     华中科技大学物理学院  生物物理模建小组
>     湖北省武汉市洪山区珞瑜路1037号
>     邮编：430074
>     电话：86-27-87558335-606
>     -------------------------------------------------------------------
>
>
>
>
> --
> Shiyong Liu
> ------------------------------------------------------------------
> Biomolecular Physics and Modeling Group, Department of Physics,
> Huazhong University of Science and Technology, Wuhan 430074, Hubei, China
> Tel：86-27-87558335-608
> ------------------------------------------------------------------
> Chinese Version:
> ------------------------------------------------------------------
> 刘士勇
> 华中科技大学物理学院  生物物理模建小组
> 湖北省武汉市洪山区珞瑜路1037号
> 邮编：430074
> 电话：86-27-87558335-606
> -------------------------------------------------------------------
>