[RMCProfile-users] site labels

Zhang, Yuanpeng zhangy3 at ornl.gov
Thu Nov 12 13:31:01 GMT 2020 

Hi Gavin,

Sorry for the mess, but this one should work now:

https://sourceforge.net/projects/rmcprofile/files/Version_6.7.8/

To community: There was an issue with windows library in earlier 6.7.8 windows package. Please download the new one following the link above if you were using version 6.7.8.

Cheers
Yuanpeng

--

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/>

From: Gavin Irvine <gji4 at st-andrews.ac.uk>
Date: Thursday, November 12, 2020 at 3:54 AM
To: Zhang, Yuanpeng <zhangy3 at ornl.gov>
Subject: [EXTERNAL] RE: site labels
Same error.

Best,

Gavin

From: Zhang, Yuanpeng [mailto:zhangy3 at ornl.gov]
Sent: Thursday, November 12, 2020 2:20 AM
To: Gavin Irvine <gji4 at st-andrews.ac.uk>
Subject: Re: site labels

Hi Gavin,

I updated the package just now. Could you please download again to see whether the issue is gone?

Here is the link: https://sourceforge.net/projects/rmcprofile/files/Version_6.7.8/

Let me know if any issues.

Cheers
Yuanpeng

--

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/>

From: Gavin Irvine <gji4 at st-andrews.ac.uk<mailto:gji4 at st-andrews.ac.uk>>
Date: Wednesday, November 11, 2020 at 5:06 AM
To: Zhang, Yuanpeng <zhangy3 at ornl.gov<mailto:zhangy3 at ornl.gov>>
Subject: [EXTERNAL] RE: site labels
Hi I downloaded the program and am getting the following error when I try to run rmcprofile.bat   :     cublas64_100.dll is missing. I will try to redownload the program.

Best,

Gavin

From: Zhang, Yuanpeng [mailto:zhangy3 at ornl.gov]
Sent: Monday, November 9, 2020 4:17 PM
To: Gavin Irvine <gji4 at st-andrews.ac.uk<mailto:gji4 at st-andrews.ac.uk>>
Subject: Re: site labels

Running for 0 min with 6.7.8 and check against the previous run should give us confidence about whether or not you need to redo the refinements.

Though, I am confident we don’t have to redo the refinement. But let me know if any concerns.

Cheers
Yuanpeng

--

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/>

From: Gavin Irvine <gji4 at st-andrews.ac.uk<mailto:gji4 at st-andrews.ac.uk>>
Date: Monday, November 9, 2020 at 11:07 AM
To: Zhang, Yuanpeng <zhangy3 at ornl.gov<mailto:zhangy3 at ornl.gov>>
Subject: [EXTERNAL] RE: site labels
Sure! Hopefully I wont have to run the refinement anymore though (famous last words).

Best,

Gavin

From: Zhang, Yuanpeng [mailto:zhangy3 at ornl.gov]
Sent: Monday, November 9, 2020 3:16 PM
To: Gavin Irvine <gji4 at st-andrews.ac.uk<mailto:gji4 at st-andrews.ac.uk>>
Subject: Re: site labels

Hopefully with 6.7.8, it will not be an issue. But if still the issue is there, could you please send me the rmc6f you get so I can have a detailed check? Thank you!

Cheers
Yuanpeng

--

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/>

From: Gavin Irvine <gji4 at st-andrews.ac.uk<mailto:gji4 at st-andrews.ac.uk>>
Date: Monday, November 9, 2020 at 10:12 AM
To: Zhang, Yuanpeng <zhangy3 at ornl.gov<mailto:zhangy3 at ornl.gov>>
Subject: [EXTERNAL] RE: site labels
I have version 6.7.7 so maybe it will no longer be an issue.

Thanks,

Gavin

From: Zhang, Yuanpeng [mailto:zhangy3 at ornl.gov]
Sent: Monday, November 9, 2020 3:10 PM
To: rmcprofile-users at shadow.nd.rl.ac.uk<mailto:rmcprofile-users at shadow.nd.rl.ac.uk>; rmcprofile-users at rmcprofile.org<mailto:rmcprofile-users at rmcprofile.org>
Cc: Gavin Irvine <gji4 at st-andrews.ac.uk<mailto:gji4 at st-andrews.ac.uk>>
Subject: Re: site labels

Hi Gavin,

I did a simple test with ex_1 in RMCProfile package folder, where I simply replace the ‘F’ atoms there with ‘D’ and randomly assign ‘D [1]’ and ‘D [2]’ to some of the ‘D’ atoms in the rmc6f config file.

>From the results I had, I did not see issues there – all the ‘D [1]’ and ‘D [2]’ labels are there.

I am using the 6.7.8 version from https://sourceforge.net/projects/rmcprofile/files/Version_6.7.8/.

Do you want to have a play with this version? If still issues, please let me know!

Cheers
Yuanpeng

--

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/>

From: rmcprofile-users <rmcprofile-users-bounces at shadow.nd.rl.ac.uk<mailto:rmcprofile-users-bounces at shadow.nd.rl.ac.uk>>
Date: Monday, November 9, 2020 at 7:42 AM
To: rmcprofile-users at rmcprofile.org<mailto:rmcprofile-users at rmcprofile.org> <rmcprofile-users at rmcprofile.org<mailto:rmcprofile-users at rmcprofile.org>>
Cc: Gavin Irvine <gji4 at st-andrews.ac.uk<mailto:gji4 at st-andrews.ac.uk>>
Subject: [EXTERNAL] [RMCProfile-users] site labels
Hi,

I ran a rmcprofile refinement using the newest version of the software. In my congif file I had  D [1] and D [2] but these were lost in the produced .rmc6f file which I thought was strange. If I use an older version of the software I don't lose these markers.

Best,

Gavin J Irvine
JTSI Lab Group
University of St Andrews
0745322868

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.rmcprofile.org/pipermail/rmcprofile-users/attachments/20201109/5ac208e5/attachment.htm>
_______________________________________________
rmcprofile-users mailing list
rmcprofile-users at rmcprofile.org<mailto:rmcprofile-users at rmcprofile.org>
http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.rmcprofile.org/pipermail/rmcprofile-users/attachments/20201112/f14689a0/attachment.htm>

More information about the rmcprofile-users mailing list