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

From: Karthik Sasihithlu <skarthik.rao@...24...>
Date: Wed, 11 Oct 2017 08:11:33 +0100

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 ?

Many thanks,

On Tue, Oct 10, 2017 at 7:36 PM, Axel Kohlmeyer <akohlmey@...29....> wrote:
This is not a bug. 

Dr. Axel Kohlmeyer  akohlmey@...24...
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.


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