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" <[email protected]>
Subject: Re: [gmx-users] Test-set
To: Discussion list for GROMACS users <[email protected]>
Message-ID: <[email protected]>
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" <[email protected]>
Subject: Re: [gmx-users] Test-set
To: Discussion list for GROMACS users <[email protected]>
Message-ID: <[email protected]>
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
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