On Wed, Mar 31, 2010, Anna Dejardin wrote:
>
> It's been a while but I've got round to following the advice below and
> the actual error I'm getting in the output file from Run.dip is
>
> ERROR: r1 -> r4 (and r1a -> r4a) must be monotonically increasing;
> Offending restraint:
> ******
> H3' ( 27)-H2'1( 29) NSTEP1= 0
> NSTEP2= 0
> R1 = 6.500 R2 = 6.500 R3 = 3.400 R4 = 3.400 RK2 = 0.000 RK3
> = 32.000
>
>
> I've looked through the file RST.allang which the restraints are
> apparently read from but I can't find the string quoted above in it
> anywhere.
> Any ideas?
We think this is a compiler-related error, as has been discussed several
times on the list:
http://archive.ambermd.org/201003/0177.html
So for now:
1. Be sure you plan to run similar calculations; otherwise, you can ignore
the test case error
2. Report to the list if you find this behavior with other compiler versions.
3. Or, upgrade to a more recent version of gcc/gfortran.
...regards...dac
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Received on Wed Mar 31 2010 - 11:00:04 PDT
