[gmx-users] Arithmetic exception: tabscale=0 (again)

[Lianqing Zheng]

Dear Gromacs pals:

Inspired by the discussion on Ewald summation, I turned on mdrun -debug
and checked out my .log file. Its last sereval lines are:
"
Nodeid   index  homenr  cgload  workload
     0       0    1536    1536      1536

Max number of bonds per atom is 0
Table routines are used for coulomb: TRUE
Table routines are used for vdw:     FALSE
Using a Gaussian width (1/beta) of 0.389284 nm for Ewald
Cut-off's:   NS: 1.21589   Coulomb: 1.21589   BHAM: 1.21589
Determining largest Buckingham b parameter for table
Buckingham b parameters, min: 0, max: 48.7318
Generated table with 500 data points for COUL.
Tabscale = 500 points/nm
Generated table with 500 data points for LJ6.
Tabscale = 500 points/nm
"

The potential I used is a Buckingham plus Coulomb. Do you know why
tabscale became zero in my case? Thanks! The version I use is 3.0.5.

Lianqing


On Thu, 10 Apr 2003, Lianqing Zheng wrote:

>Dear Gromacs pals:
>
>I'm trying to simulate a silica (SiO2) system with 1536 atoms and initial
>configuration of beta-cristobalite. However I got an error of arithmetic
>exception before the first step was completed. The reason was found to the
>zero value of "tabscale" in init_table() in tables.c:
>
>	td->x[i] = i/tabscale;
>
>I don't understand what is this table for. Could you please help me with
>this? I can email you any files I used if you need them.
>
>Thanks!!
>
>Lianqing
>
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