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Re: [lammps-users] bug in lammps ?
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Re: [lammps-users] bug in lammps ?


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 11 Oct 2017 06:30:38 -0400



On Wed, Oct 11, 2017 at 3:11 AM, Karthik Sasihithlu <skarthik.rao@...24...> wrote:
Dear Axel,

Glad to hear it.

I haven't been able to get past the error.  Any thoughts as to why without the minimisation step the script runs without error, but not with it ?

​the error message tells you what is going on. you are trying to output the value of a variable on a timestep where the fix it is referencing does not compute data.
the fix in question has data available on time steps that are multiples of 1000. are you outputting the variable on time steps that are multiples of 1000?

axel.​

 


Many thanks,
Karthik

On Tue, Oct 10, 2017 at 7:36 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:
This is not a bug. 



--
Dr. Axel Kohlmeyer  akohlmey@...92......  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.

On Oct 10, 2017 14:34, "Karthik Sasihithlu" <skarthik.rao@...24...> wrote:
Hello lammps-users,

At the risk of being called a doofus, may I point out what seems to be a bug in lammps ?

I am using the 31stMarch2017 lammps version.

In the  'in.heat' example file from the KAPPA folder, if you include a minimization command in the script,  I get the error
ERROR: Fix in variable not computed at compatible time (../variable.cpp:1639) when the command fix ave/chunk is being executed. The rest of the script runs fine.

Without the minimization command the error is not observed.

The two of them seem completely unrelated, and I am not sure what is causing it.
Can anybody throw light on what could be wrong ? 

The script and the log file is attached to the email.

Thanks,
Karthik




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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.