[gmx-users] Test-set

[Zhanglin Ni]

The checkvir.out files looked like (I just show last few lines here):
Pressure (bar)   step  50:       46893.3,  step  50:        44603
Vir-XY           step  50:      -2423.21,  step  50:      -1880.2
Vir-XZ           step  50:       667.327,  step  50:      307.438
Vir-YX           step  50:      -2422.22,  step  50:     -1880.23
Vir-YY           step  50:      -3194.86,  step  50:     -2655.73
Vir-YZ           step  50:       -2208.7,  step  50:      -2608.7
Vir-ZX           step  50:       667.878,  step  50:      308.434
Vir-ZY           step  50:      -2207.77,  step  50:     -2608.41
Vir-ZZ           step  50:      -1482.41,  step  50:     -680.999
Files read succesfully


-Johnny


> Message: 1
> Date: Thu, 07 May 2009 12:44:23 -0400
> From: "Justin A. Lemkul" <jalemkul at vt.edu>
> Subject: Re: [gmx-users] Test-set
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <4A030FE7.2030107 at vt.edu>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
>
> Any clues from any of the other *.out files?
>
> -Justin
>
> Zhanglin Ni wrote:
>> Thanks for your reply.
>> I checked the checkpot.out file.
>> It didnot show the any energy values but
>> "
>> comparing energy file reference_s.edr and ener.edr
>> There are 30 terms in the energy files
>> There are 3 terms to compare in the energy files
>> Files read succesfully
>> "
>> what the problem could be. Thanks.
>> Johnny
>>
>>
>>>
>>> Zhanglin Ni wrote:
>>>> Dear all,
>>>> I installed gromacs-4.0.4, I followed the installation instruction. the
>>>> installation seemed no problem at all.  afterwards, I run test-set
>>>> gmxtest-4.0.4 immediately.
>>>> The results are
>>>> All 16 simple tests PASSED
>>>> FAILED. Check files in field
>>>> FAILED. Check files in tip4p
>>>> FAILED. Check files in tip4pflex
>>>> FAILED. Check files in water
>>>> 4 out of 14 complex tests FAILED
>>>
>>> So check the output of these tests; small rounding errors are
>>> insignificant and
>>> can cause the test to fail (as described on the wiki).
>>>
>>> The kernel failures you cite below have been reported before:
>>>
>>> http://bugzilla.gromacs.org/show_bug.cgi?id=313
>>>
>>> -Justin
>>>
>>>> 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
>>>> pdb2gmx tests PASSED
>>>>
>>>> How I can do to solve the problem since it was just installed. Thanks
>>>> Johnny
>>>>

> Message: 1
> Date: Thu, 07 May 2009 12:44:23 -0400
> From: "Justin A. Lemkul" <jalemkul at vt.edu>
> Subject: Re: [gmx-users] Test-set
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <4A030FE7.2030107 at vt.edu>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
>
> Any clues from any of the other *.out files?
>
> -Justin
>
> Zhanglin Ni wrote:
>> Thanks for your reply.
>> I checked the checkpot.out file.
>> It didnot show the any energy values but
>> "
>> comparing energy file reference_s.edr and ener.edr
>> There are 30 terms in the energy files
>> There are 3 terms to compare in the energy files
>> Files read succesfully
>> "
>> what the problem could be. Thanks.
>> Johnny
>>
>>
>>>
>>> Zhanglin Ni wrote:
>>>> Dear all,
>>>> I installed gromacs-4.0.4, I followed the installation instruction. the
>>>> installation seemed no problem at all.  afterwards, I run test-set
>>>> gmxtest-4.0.4 immediately.
>>>> The results are
>>>> All 16 simple tests PASSED
>>>> FAILED. Check files in field
>>>> FAILED. Check files in tip4p
>>>> FAILED. Check files in tip4pflex
>>>> FAILED. Check files in water
>>>> 4 out of 14 complex tests FAILED
>>>
>>> So check the output of these tests; small rounding errors are
>>> insignificant and
>>> can cause the test to fail (as described on the wiki).
>>>
>>> The kernel failures you cite below have been reported before:
>>>
>>> http://bugzilla.gromacs.org/show_bug.cgi?id=313
>>>
>>> -Justin
>>>
>>>> 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
>>>> pdb2gmx tests PASSED
>>>>
>>>> How I can do to solve the problem since it was just installed. Thanks
>>>> Johnny
>>>>