[gmx-users] Re: gromacs

[Liu Shiyong]

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> 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
>
>
>  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
-------------------------------------------------------------------
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