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

[Martin Dove]

Hello

I can confirm that my version. 3.7, works ok with this file. I can provide the source for anyone who wants it.

Best wishes

Martin


> On 29 Mar 2016, at 12:17, Martin Dove <martin.dove at qmul.ac.uk> wrote:
> 
> 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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