case wrote:
> 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
>
Hi again,
So before I was using gcc4.1.2 to compile, I tried it all again with the
pgf90 compiler and when I ran the tests it went fine over the point it
had the problem last time, but then stopped at Run.noesy
(/amber10/test/noesy) this time. I checked the output and it has printed
out the same error pretty much.
If this is a compiler issue, do you know which version I would be best
off using?
Thanks
Anna
>
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Received on Wed Apr 07 2010 - 03:00:03 PDT
