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Re: [lammps-users] Segmentation fault (Core dumped) with fix qeq
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Re: [lammps-users] Segmentation fault (Core dumped) with fix qeq

From: Baig abdullah Al muhit <bamuhit@...16...>
Date: Fri, 18 Aug 2017 23:11:16 +0000 (UTC)

Hi Axel,

Yes I found that out just after sending the email. However, I ran into another error after correcting the file which says:
Invalid fix qeq parameter file

param file:
1 8.5 17.99 0.0 0.0 0.0
2 5.32 14.87 0.0 0.0 0.0

On Friday, August 18, 2017, 5:18:31 PM CDT, Axel Kohlmeyer <akohlmey@...24...> wrote:

On Fri, Aug 18, 2017 at 5:15 PM, Baig abdullah Al muhit via lammps-users <> wrote:
Hello everyone,
I am simulation water box with only 3 SPC water molecules. I want to set charge with fix qeq/point. However, LAMMPS showed segmentation fault when fix qeq/point was invoked. I simulated the water with both bonded and non-bonded (O,H don't have explicit bond). But types of simulations gave me segfault. Here's my code:

units         real
atom_style     full
boundary    p p p
newton         on
dimension    3


fix        1 all qeq/point 1 3.1 1.0e-6 10 param.wat
run        0

param.wat file:
1 8.5 17.99
2 5.32 14.87

​your parameter file has 3 entries per line, however, 6 per line are required




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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.