On Tue, Feb 19, 2013 at 11:18 AM, Sasha Perkins <slperks49.gmail.com> wrote:
> Hello,
>
> I have an extremely simple question. I submitted the following input file
> into Amber 12 using pmemd.cuda_SPFP.MPI, after it ran I realized there was
> a comma missing after the tol variable. However, I did not receive an error
> and everything seems to run fine. The variables I placed after the tol
> variable seem to register fine as they are correctly named on the output
> file, however, I cannot check the proper tol variable because it cuts off
> after 5 decimals (i.e. tol = 0.00000). Are commas no longer a
> requirement or did I just get lucky? I'm currently running a shorter
> version with a comma but haven't noticed any differences.
>
> &cntrl
> imin = 0, irest=1, ntx=5,
> ntb=1,
> ig=-1, ntxo=2,
> tol=0.00000001
> cut = 8.0,
> ntc=2, ntf=2,
> ntt=0,
> nstlim= 1000000, dt =0.001,
> ntpr=1000, ntwx= 1000, ntwr = 1000
> /
> &ewald
> dsum_tol = 0.000001
> /
>
> Thanks for your patience, I know it's a very simple question!
>
This is compiler-dependent, I think. But it's common for commas to be
optional for the last variable specified on a line (newlines are
significant in Fortran, unlike some other languages; like C).
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Feb 19 2013 - 09:00:03 PST
