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

[Lianqing Zheng]

Thanks, David! I've updated Gromacs to v3.1.4. But the same problem
insists. What files should I send you to analyze?

Thanks!

On 30 Apr 2003, David wrote:

>On Wed, 2003-04-30 at 20:16, Lianqing Zheng wrote:
>> 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 3.1.4.
>> 
>> 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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>-- 
>Groeten, David.
>________________________________________________________________________
>Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
>Husargatan 3, Box 596,  	75124 Uppsala, Sweden
>phone:	46 18 471 4205		fax: 46 18 511 755
>spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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