[RMCProfile-users] Creating Large Box (10,000+ atoms) Models

[Martin Dove]

Hello all

As the author of data2config …

1. I probably have a much recent version for anyone who wants to play with it (typing data2config -version will tell you the version number, actually typing with nothing will also tell you the version number above the summary of arguments; my version is 3.7). If I can’t attach it here, maybe if anyone wants it they can email  me. 

2. There is not hard limit on the size of arrays at all.

3. If someone finds the error before me, please feed back to me. I will look though. However, could someone please mail me the CIF file that doesn’t work.

There was another question about XYZ files. Again, if someone could mail me the file they are thinking about I can create that option in data2config provided there is a way of including the lattice parameters.

Best wishes

Martin



> On 29 Mar 2016, at 11:54, helen.playford at stfc.ac.uk wrote:
> 
> Dear Wesley,
> 
> This seems to be a bug in a part of data2config - you are quite correct that there is no hard limit to the number of atoms, and many  people use configurations much larger than this without problem! I shall investigate the cause of the bug, but in the meantime I have made a correct .rmc6f file which I generated in a rather convoluted manner (see below). As the mailing list software will scrub the attachment I will send you the file separately.
> 
> data2config -noannotate -crystal -supercell[1 1 1] S_1100.cif (providing a title when requested)
> crystal < S_1100.cfgcom
> data2config -noannotate -rmc6f -supercell[1 1 1] title.cfg (using the title given earlier, and providing "C" when asked for the atom type)
> 
> This should hopefully work!
> 
> Best wishes,
> Helen
> 
> 
> -----Original Message-----
> From: rmcprofile-users [mailto:rmcprofile-users-bounces at rmcprofile.org] On Behalf Of Surta, Wesley
> Sent: 28 March 2016 17:46
> To: rmcprofile-users at rmcprofile.org
> Subject: [RMCProfile-users] Creating Large Box (10,000+ atoms) Models
> 
> Hi All,
> 
> I am trying to use RMCProfile to fit large molecular dynamics models of amorphous carbon to neutron PDF data. I can work with models up to 10,000 atoms no problem, but when i get larger than that data2config systematically changes the X position of some of the atoms to 0 in the rmc6f file. I cannot find any documentation of the maximum size of RMCProfile or data2config, but i was under the impression that the limit was much larger than 10,000 atoms. Does anyone have experience with this problem and know how to work around it? I have attached as CIF file and the rmc6f file as an example of my problem.
> 
> Best,
> 
> T. Wesley Surta
> Graduate Student
> Dolgos Group <http://dolgosgroup.chem.oregonstate.edu/>
> Department of Chemistry
> Oregon State University
> surtat at onid.orst.edu <surtat at onid.orst.edu>
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