On Thu, Mar 04, 2010, Ross Walker wrote:
>
> gcc -v
> gcc version 3.4.6 20060404 (Red Hat 3.4.6-11)
>
> gfortran -v
> gcc version 4.1.2 20080704 (Red Hat 4.1.2-44)
How widespread/important is this rather odd combination? If we are using
gfortran 4.1.2, does that not imply that gcc 4.1.2 must have been built at the
same time? Is this combo the default in important Linux distributions?
Also, if one replaces the gcc 3.4.6 with gcc 4.1.2, does the "cannot find
-lgfortran" error go away?
Such info would be useful in deciding what sort of fix (or not) to make here.
>
> All of these have the error:
> > ** NCSU-Error ** : expected list value for key 'i', got '<EMPTY>' instead
This has been known since before Amber 10 was released:
http://bugzilla.ambermd.org/show_bug.cgi?id=63
Amber developers have lived with it for two years, and I don't recall(?)
any user complaints on this score either. I'm not sure why it is popping
up for Ross now, but we need to collectively decide how much to do
to support 4.1.2.
>
> possible FAILURE: check out.0.dif
> /home/rcw/cvs_checkouts/amber11/test/softcore/min
> 210c210
> < 100 -8.9414E+3 1.6490E+1 4.6223E+1 O 40
> > 100 -8.9463E+3 1.6490E+1 4.6223E+1 O 40
> < VDWAALS = 937.0834 EEL = -9878.4642 HBOND = 0.
> > VDWAALS = 932.1686 EEL = -9878.4642 HBOND = 0.
> < DV/DL = -0.6676
> < SC_VDW = -0.3007 SC_EEL = 0. SC_DERIV= -10.4972
> > SC_VDW = -0.3007 SC_EEL = 0. SC_DERIV= 0.
Thomas: can you redo the softcore tests to run 20 steps instead of 100? That
should still provide useful tests, but remove failures arising from drift.
And, what is going on with the SC_DERIV output??
....dac
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Received on Thu Mar 04 2010 - 15:00:04 PST
