Hi,
On Wed, Dec 11, 2013 at 1:57 PM, Silvestre <sliverv2.yahoo.com.br> wrote:
> < 56.9457437 0.6872851 11.1707006 56.8585905 -0.1841751 10.7726988
> > 56.9457438 0.6872850 11.1707007 56.8585905 -0.1841752 10.7726988
> ### Maximum absolute error in matching lines = 1.00e-07 at line 250 field 6
> ### Maximum relative error in matching lines = 4.34e-06 at line 244 field 3
>
The differences in the first case are quite small and can be attributed to
round-off.
> 159c159
> < EELEC = 0. EPB = -92.3491 RESTRAINT = 0.
> > EELEC = 0. EPB = -90.9752 RESTRAINT = 0.
> ### Maximum absolute error in matching lines = 1.37e+00 at line 147 field 3
> ### Maximum relative error in matching lines = 1.63e-01 at line 144 field 6
>
The differences in the last two cases are much larger and may be cause for
concern. Have you applied all of the bugfixes? What system are you running
on, and what compilers (type and version) are you using?
These are both from the PBSA with 'sasopt=2' test, so if you will not be
using pbsa with this option you are otherwise OK.
-Dan
> ---------------------------------------
> possible FAILURE: check IM.out.5.dif
> /home/carlota/Amberteste/amber12/AmberTools/test/sas2test
> 143c143
> < Norm of the constant vector: 117.0249163438
> > Norm of the constant vector: 117.2479415082
> 144c144
> < Norm of the residual vector: 0.0008971380771
> > Norm of the residual vector: 0.0010436371770
> 145c145
> < Convergence achieved : 7.6662142139444233E-6
> > Convergence achieved : 8.9011130052130939E-6
> 147c147
> < Etot = -92.3491 EKtot = 0. EPtot = 0.
> > Etot = -90.9752 EKtot = 0. EPtot = 0.
> 150c150
> < EELEC = 0. EPB = -92.3491 RESTRAINT = 0.
> > EELEC = 0. EPB = -90.9752 RESTRAINT = 0.
> 156c156
> < Etot = -92.3491 EKtot = 0. EPtot = 0.
> > Etot = -90.9752 EKtot = 0. EPtot = 0.
> 159c159
> < EELEC = 0. EPB = -92.3491 RESTRAINT = 0.
> > EELEC = 0. EPB = -90.9752 RESTRAINT = 0.
> ### Maximum absolute error in matching lines = 1.37e+00 at line 147 field 3
> ### Maximum relative error in matching lines = 1.63e-01 at line 144 field 6
>
> How can i solve this? Thanks in advance.
>
> Best regards
>
>
>
>
>
> Em Segunda-feira, 9 de Dezembro de 2013 20:27, Silvestre <
> sliverv2.yahoo.com.br> escreveu:
>
> Dear Amber team and Igor,
>
> I created a new directory without space, as you both suggested and it
> worked.
>
> Thank you for your quickness!
>
> Best Regards.
>
> __
> Silvestre Massimo Modestia
>
>
>
>
>
>
> Em Segunda-feira, 9 de Dezembro de 2013 20:03, Jason Swails <
> jason.swails.gmail.com> escreveu:
>
>
>
> > On Dec 9, 2013, at 4:18 PM, Silvestre <sliverv2.yahoo.com.br> wrote:
> >
> > Dear Amber Team,
> >
> > In the forth step of the Reference manual's installation the following
> error message appears:
> >
> > ERROR: AMBERHOME is expected to be but it is currently
> > /home/carlota/Área de trabalho/Amber16/amber12/ This will cause
> problems!
> > Configure failed due to the errors above!
>
> Can you get rid of the spaces in the directory name? I will see if this is
> a problem and try to come up with a fix if it is. Also try to stick to
> ASCII characters, since several programming languages do not offer strong
> support
> for Unicode character sets.
>
> Quite a few unix programs have trouble dealing with file names containing
> white space and non-ASCII, so you should typically avoid this in folder and
> file names.
>
> > As suggested by the manual, I set the amber home to amber12, yet the
> same appears. I already tried creating others folders following all the
> steps again, but the problem persists.
>
> It always helps to give the full commands you used as well as their
> output. There is frequently a difference between what you really did and
> what you thought you did.
>
>
>
> > My Operational system is Ubuntu and I already have Gromacs installed.
>
> Good luck,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Wed Dec 11 2013 - 14:30:02 PST
