[RMCProfile-users] Updates on RMCProfile Version 6

Zhang, Yuanpeng zhangy3 at ornl.gov
Wed Mar 17 18:17:24 GMT 2021

Hi RMC Community,

We recently updated RMCProfile version to 6.7.9 and here follows are a few highlights about this update.

1.       Using Topas profile for fitting Bragg data has been tested in quite a few case studies and it turns out to be working robustly.

2.       Implementation of magnetism with Topas profile for Bragg pattern fitting.

3.       Collect configurations every certain accepted moves - the keyword is 'COLLECT_CONFIG'.

4.       Statistics about generated and accepted moves (output in RMC6F configuration file) will be accumulated from previous runs.

5.       Documentation updated to reflect our recent major implementations, including automatic weight adjustment, using Topas profile for Bragg pattern fitting and resolution correction, etc. Users are recommended to refer to the latest version of manual to check out the new functionalities added in.

6.       GPU capability is now generally accessible on both Windows and Linux platforms, but NOT for Mac OS. For Windows, the packages of version 6.7.9 are by default with GPU capability. For Linux, the GPU version can be found in the package 'RMCProfile_V6.7.9_Linux_64_GPU.tgz'. Users are welcome to test the GPU version out and let us know if any issues. N.B. The speeding up by GPU may not be that obvious for small supercell.

As usual, if any issues with the new release, please feel free to let us know! Thank you!

PS: With this new release, people are strongly recommended to cite the following paper, concerning automatic weight adjustment, Topas profile and resolution correction. Thank you!

Y. P. Zhang, M. Eremenko, V.  Krayzman. M. G. Tucker and I. Levin*, New capabilities for enhancement of RMCProfile: instrumental profiles with arbitrary peak shapes for structural refinements using the reverse Monte Carlo method, J. Appl. Crystallogr. 53 (6), 2020, 1509-1518.



Dr. Yuanpeng Zhang
Computational Instrument Scientist
Spallation Neutron Source

Oak Ridge National Laboratory
1 bethel valley road, Oak Ridge, TN 37830, US
Mobile: +1(865)-335-4818
Email: zhangy3 at ornl.gov<mailto:zhangy3 at ornl.gov> | Web: https://www.iris2020.net<https://www.iris2020.net/>

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