If there's a polarizable ff demo case, I'd see if that runs, and if so,
compare .in files.
Bill
On 9/16/19 1:19 AM, 조준범 wrote:
> I'm trying to do simulation with polarizable force field. But even
> minimization hasn't been completed. My input script and error message are
> as follow.
>
> [ input script ]
> Minimization
> &cntrl
> imin = 1, maxcyc = 10000,
> ntpr = 100, ntwx = 100,
> ntb = 1,
> ipol = 1,
> /
> &ewald
> indmeth = 1,
> /
>
> [ Error Message ]
> sander -O -i min.in -o min.log -c *.inpcrd -p *.prmtop -r min.rst -x min.trr
>
> Program received signal SIGSEGV: Segmentation fault - invalid memory
> reference.
>
> Backtrace for this error:
> #0 0x7f8a61bb431a
> #1 0x7f8a61bb3503
> #2 0x7f8a61230f1f
> #3 0x563f0999daa6
> #4 0x563f0999ff26
> #5 0x563f099fa5eb
> #6 0x563f099fa871
> #7 0x563f09b725a1
> #8 0x563f09934895
> #9 0x563f09921018
> #10 0x563f09918903
> #11 0x563f09918967
> #12 0x7f8a61213b96
> #13 0x563f098a9749
> #14 0xffffffffffffffff
> Segmentation fault (core dumped)
>
> In addition, I set the indmeth = 1, but log file prints indmeth = 3.
>
> If someone knows how to solve this problem, please give me any advice.
> Thank you.
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Received on Mon Sep 16 2019 - 01:30:03 PDT
