I kinda found the problem. I stole the dihedrals almost verbatim from
gaff.dat, but for some reason
the negative periodicity was causing the freeze. Still not sure why it
works in gaff.dat but not in my frcmod
-Dan
On Tue, Nov 13, 2012 at 2:41 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
> Based on general theory: does your file end properly? Sometimes an
> unexpected ending will fool a reader program into an infinite loop,
> which if allocating memory could lead to what you observe.
>
> Bill
>
> On 11/12/2012 8:25 PM, Daniel Sindhikara wrote:
> > Hello all,
> > Today I wanted to do a trivial task, adding some force field
> > parameters using an frcmod file. However when loading it in tleap
> > it sucks up all my memory then crashes (due to lack of memory).
> > I assume I'm doing something silly.
> >
> > I'm using AT12 with all patches (up through Nov 13th 2012, JST)
> > Here is the output:
> >
> > Loading parameters: ./manual.frcmod
> > Reading force field modification type file (frcmod)
> > Reading title:
> > manual parameters Unused in 3DRISM single point
> > teLeap(89539) malloc: *** mmap(size=18446744071562072064) failed (error
> > code=12)
> > *** error: can't allocate region
> > *** set a breakpoint in malloc_error_break to debug
> > !FATAL ERROR----------------------------------------
> > !FATAL: In file [varArray.c], line 182
> > !FATAL: Message: Realloc: Cannot allocate memory!
> > !ABORTING.
> >
> > Here is the input:
> >
> > manual parameters Unused in 3DRISM single point
> >
> > BOND
> > S -c1 371.80 1.630 Dan added as c1-s
> >
> > ANGLE
> > CT-S -c1 39.350 99.900 Dan Same as c1-ss-c3
> > S -c1-c3 87.500 120.960 Dan angle according to expt
> > S -c1-o 87.500 123.060 Dan angle according to expt
> > c3-c1-o 63.070 179.500 Dan same as gaff c2-c1-o
> >
> > DIHE
> > CT-S-c1-c3 1 1.100 180.000 -2.000 same as GAFF
> > c2-c2-ss-c3
> > CT-S-c1-o 1 1.100 180.000 -2.000 same as GAFF
> > c2-c2-ss-c3
> >
> >
> > I appreciate any help.
> > -Dan
>
>
>
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--
Dr. Daniel J. Sindhikara <http://www.dansindhikara.com/Information.html>
Ritsumeikan University <http://www.ritsumei.ac.jp/eng/>
sindhikara.gmail.com <http://www.dansindhikara.com>
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Received on Mon Nov 12 2012 - 22:30:02 PST
