[AMBER] integer limit for nstlim

From: Neale, Christopher Andrew <cneale.lanl.gov>
Date: Wed, 9 Nov 2016 22:14:12 +0000

As reported in this post: http://dev-archive.ambermd.org/201609/0004.html . pmemd fails for a number of steps larger than MAXINT (see below). I see the logic in Ross' reply, but I think it would be useful if amber detected this and gracefully exited with a notice that nstlim has to be less than MAXINT.

$ grep nstlim md.in

$ pmemd -O -i md.in -o MD1.out -p this.prmtop -c EM.rst -r MD1.rst -x MD1.mdcrd -inf MD1.info -l MD1.log
At line 639 of file mdin_ctrl_dat.F90 (unit = 5, file = 'md.in')
Fortran runtime error: Integer overflow while reading item 0

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Received on Wed Nov 09 2016 - 14:30:02 PST
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