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Re: [lammps-users] fix avg/time mode vector error
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Re: [lammps-users] fix avg/time mode vector error


From: Steve Plimpton <sjplimp@...24...>
Date: Mon, 4 Dec 2017 08:11:35 -0700

The doc page for compute rdf says it outputs an array.  Your fix ave/time
command is accessing it as if it were a vector.  Hence the
error message.  It is saying the compute (rdf) does
not compute a vector.

Steve

On Fri, Dec 1, 2017 at 12:55 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:


On Fri, Dec 1, 2017 at 2:45 PM, Matthew Wander <mcfwander@...29....> wrote:
I checked the online manual there was no change. Not sure which documentation you suggest.

​the ones for fix ave/time and compute rdf. i am pretty certain, that there was a change. please look closer​ and compare your input with the docs more carefully.

axel.

 

matthew


On Fri, Dec 1, 2017 at 2:12 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:


On Fri, Dec 1, 2017 at 2:08 PM, Matthew Wander <mcfwander@...24...> wrote:
Hi
 
I am attempting to calculate an RDF which is something I have done many times before. However, on the newest version of the code, (11 Aug 17) I get the following error:

ERROR: Fix ave/time compute does not calculate a vector (../fix_ave_time.cpp:168)
Last command: fix             40 all ave/time 1 2000 10000 c_myRDF1 file waterbox_square_clayff_equil.rdf mode vector

I do not get this error on previous versions of the code. Specifically the 16Feb16 and the 30May16 versions. On those versions the calculation works just fine. Has the operation of the compute or the operation of fix avg/time changed? or is this a version bug?

​probably the former. please review the documentation.

axel.​

 

thanks
matthew



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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.


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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.

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