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 <liushiy...@gmail.com
<mailto:liushiy...@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
-------------------------------------------------------------------
--
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