Istvan Kolossvary wrote:
>I have been using the following syntax with Amber 8 in the input file to
>specify, e.g., restrained atoms:
>
>restraintmask = '.1-6'
>
>This never gave me a problem on linux. However, if I run this on SGI
>platform, Sander crashes with a program error:
>
>Error in group input::atommask.f::atom_numlist
>error reading atom number
>
>I can fix it by explicitly listing the atoms:
>
>restraintmask = '.1,2,3,4,5,6'
>
>Is the first shorthand syntax incorrect and just happens to run on linux
>by accident, or, is it correct, but SGI cannot undersatnd it? Has anyone
>encountered this problem before?
>
>
The range syntax (.1-6) is correct and should work on both linux and
SGI. I've just done a quick test on SGI (Irix 6.5.22m, MIPS fortran
7.4.1m) and it seems to work for me just fine. However, I recall that
some older vesions of fortran compilers on SGIs had problems reading
integers from string without 'proper' format specifier, and I suspect
that could be your problem. Could you try to update the compiler and
see if it helps?
Cheers,
-Viktor
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Received on Fri Sep 23 2005 - 17:53:00 PDT
