<![CDATA[Discuss Powder - RMCProfile]]>

<![CDATA[Discuss Powder - RMCProfile]]> https://powder.ornl.gov/forum/ Wed, 15 Apr 2026 06:21:28 +0000 MyBB <![CDATA[Issue with RMCProfile V6.7.9 Linux GPU Request for Assistance]]> https://powder.ornl.gov/forum/showthread.php?tid=85 Tue, 06 Aug 2024 21:12:22 +0000 riekasa]]> https://powder.ornl.gov/forum/showthread.php?tid=85 I am writing to inform you about an issue I have encountered with the RMCProfile V6.7.9 Linux GPU that I downloaded from
https://sourceforge.net/projects/rmcprof...z/download. Unfortunately, the program stops functioning and displays an error message at the end of the execution log.

Below is a snippet of the execution log:

Use CUDA version
[font=游ゴシック] [/font]
----------------------------------------------------------------------------
[font=游ゴシック] [/font]
            RMCProfile version 6.7.9.5
            ==========================
[font=游ゴシック] [/font]
Version type: Version with molecular constraints and EXAFS
Version date: Aug-22-2023::01
Release notes: Robust XRAY implementation; auto weights adjustment; topas profile for Bragg
Using files: [font=游ゴシック]ABCD[/font]
[font=游ゴシック] [/font]
----------------------------------------------------------------------------
[font=游ゴシック] [/font]
THREADS_numbr =           24
THREADS_id =            0
THREADS_id =            5
THREADS_id =           21
[font=游ゴシック] [/font]
[font=游ゴシック]…[/font]

Info> Boltzmann temperature is   2.47771265600000

No atom swap moves will be generated,
atoms will only be translated.

Since there is no ZMOVESCALE line ZMOVESCALE=1.0
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC Routine            Line        Source
rmcprofile         000000000073D743 Unknown               Unknown Unknown
libc.so.6          00007F1ED3A42520 Unknown               Unknown Unknown
rmcprofile         00000000005DF8E2 Unknown               Unknown Unknown
rmcprofile         000000000045E884 Unknown               Unknown Unknown
rmcprofile         0000000000404FE2 Unknown               Unknown Unknown
libc.so.6          00007F1ED3A29D90 Unknown               Unknown Unknown
libc.so.6          00007F1ED3A29E40 __libc_start_main     Unknown Unknown
rmcprofile         0000000000404EEE Unknown               Unknown Unknown

As you can see, the error message appears at the end of the log. I would greatly appreciate it if you could provide guidance or suggest any potential solutions to resolve this issue.
[font=游ゴシック] [/font]
Here are some additional details that might be helpful:
[font=游ゴシック] [/font]
Operating System:　Ubuntu 22.04.4 LTS
[font=游ゴシック] [/font]
Thank you very much for your time and assistance. I look forward to your response.
[font=游ゴシック] [/font]
Best regards,]]> I am writing to inform you about an issue I have encountered with the RMCProfile V6.7.9 Linux GPU that I downloaded from
https://sourceforge.net/projects/rmcprof...z/download. Unfortunately, the program stops functioning and displays an error message at the end of the execution log.

Below is a snippet of the execution log:

Use CUDA version
[font=游ゴシック] [/font]
----------------------------------------------------------------------------
[font=游ゴシック] [/font]
            RMCProfile version 6.7.9.5
            ==========================
[font=游ゴシック] [/font]
Version type: Version with molecular constraints and EXAFS
Version date: Aug-22-2023::01
Release notes: Robust XRAY implementation; auto weights adjustment; topas profile for Bragg
Using files: [font=游ゴシック]ABCD[/font]
[font=游ゴシック] [/font]
----------------------------------------------------------------------------
[font=游ゴシック] [/font]
THREADS_numbr =           24
THREADS_id =            0
THREADS_id =            5
THREADS_id =           21
[font=游ゴシック] [/font]
[font=游ゴシック]…[/font]

Info> Boltzmann temperature is   2.47771265600000

No atom swap moves will be generated,
atoms will only be translated.

Since there is no ZMOVESCALE line ZMOVESCALE=1.0
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC Routine            Line        Source
rmcprofile         000000000073D743 Unknown               Unknown Unknown
libc.so.6          00007F1ED3A42520 Unknown               Unknown Unknown
rmcprofile         00000000005DF8E2 Unknown               Unknown Unknown
rmcprofile         000000000045E884 Unknown               Unknown Unknown
rmcprofile         0000000000404FE2 Unknown               Unknown Unknown
libc.so.6          00007F1ED3A29D90 Unknown               Unknown Unknown
libc.so.6          00007F1ED3A29E40 __libc_start_main     Unknown Unknown
rmcprofile         0000000000404EEE Unknown               Unknown Unknown

As you can see, the error message appears at the end of the log. I would greatly appreciate it if you could provide guidance or suggest any potential solutions to resolve this issue.
[font=游ゴシック] [/font]
Here are some additional details that might be helpful:
[font=游ゴシック] [/font]
Operating System:　Ubuntu 22.04.4 LTS
[font=游ゴシック] [/font]
Thank you very much for your time and assistance. I look forward to your response.
[font=游ゴシック] [/font]
Best regards,]]> <![CDATA[RMCProfile7 [Molecules List Setup]]]> https://powder.ornl.gov/forum/showthread.php?tid=84 Fri, 28 Jun 2024 17:47:16 +0000 kewh5868]]> https://powder.ornl.gov/forum/showthread.php?tid=84
I am working in getting my first run setup in RMCProfile7 and am building my .dat file. I am particularly interested in modeling solvation (liquid) structure of various systems and am working to setup a basic use case. My plan is to fit G® 'G®_PDFGui' of liquid DMSO. My starting configuration is a structure file taken from a frozen DMSO unit cell to act as an ordered initial condition. My thought is that I could constrain the translation and rotations of the rigid DMSO molecules to fit the amorphous liquid structure.

Here is my current setup of the MOLECULE :: subsection of the .dat file:

%%%%%%%%
MOLECULE ::
> ATOM :: O
> ATOM :: S 1 1.3 1.6 Angstrom
> ATOM :: C 2 1.7 1.9 Angstrom
> ATOM :: C 2 1.7 1.9 Angstrom
> MAXIMUM_MOVES :: 3 3 3 3 %% Not sure how to setup this condition
> MOVE_PROBABILITIES :: 0.5
> ROTATION_PROBABILITIES :: 0.5
> MOLECULE_FILE :: dmso.list %% Not sure how to format this file?
%% > MINIMUM_ROTATION :: 0 0 0
%% > MAXIMUM_ROTATION :: 180 180 180
%%%%%%%%

- What is the format of the MOLECULE_FILE? Is there an example of this file format somewhere and a tool to help generate this?
Reading molecule list data file: 'dmso.list
Error > No atoms collections found in molecule list file!

- How should I setup the MAXIMUM_MOVES, MINIMUM_ROTATION, AND MAXIMUM_ROTATION? I am getting keyword errors for the rotation inputs:
Warning> Unrecognised keyword: 'MINIMUM_ROTATION'Warning> Value of unrecognised keyword: '0 0 0'
Warning> Line number of unrecognised keyword: 28
Warning> Unrecognised keyword: 'MAXIMUM_ROTATION'
Warning> Value of unrecognised keyword: '180 180 180'

----
RMCProfile version 7b.200
Operating System: macOS Monterey v. 12.0.1
Chip: Apple M1 Max]]>
I am working in getting my first run setup in RMCProfile7 and am building my .dat file. I am particularly interested in modeling solvation (liquid) structure of various systems and am working to setup a basic use case. My plan is to fit G® 'G®_PDFGui' of liquid DMSO. My starting configuration is a structure file taken from a frozen DMSO unit cell to act as an ordered initial condition. My thought is that I could constrain the translation and rotations of the rigid DMSO molecules to fit the amorphous liquid structure.

Here is my current setup of the MOLECULE :: subsection of the .dat file:

%%%%%%%%
MOLECULE ::
> ATOM :: O
> ATOM :: S 1 1.3 1.6 Angstrom
> ATOM :: C 2 1.7 1.9 Angstrom
> ATOM :: C 2 1.7 1.9 Angstrom
> MAXIMUM_MOVES :: 3 3 3 3 %% Not sure how to setup this condition
> MOVE_PROBABILITIES :: 0.5
> ROTATION_PROBABILITIES :: 0.5
> MOLECULE_FILE :: dmso.list %% Not sure how to format this file?
%% > MINIMUM_ROTATION :: 0 0 0
%% > MAXIMUM_ROTATION :: 180 180 180
%%%%%%%%

- What is the format of the MOLECULE_FILE? Is there an example of this file format somewhere and a tool to help generate this?
Reading molecule list data file: 'dmso.list
Error > No atoms collections found in molecule list file!

- How should I setup the MAXIMUM_MOVES, MINIMUM_ROTATION, AND MAXIMUM_ROTATION? I am getting keyword errors for the rotation inputs:
Warning> Unrecognised keyword: 'MINIMUM_ROTATION'Warning> Value of unrecognised keyword: '0 0 0'
Warning> Line number of unrecognised keyword: 28
Warning> Unrecognised keyword: 'MAXIMUM_ROTATION'
Warning> Value of unrecognised keyword: '180 180 180'

----
RMCProfile version 7b.200
Operating System: macOS Monterey v. 12.0.1
Chip: Apple M1 Max]]> <![CDATA[RMCProfile: NEUTRON_COEFFICIENTS]]> https://powder.ornl.gov/forum/showthread.php?tid=26 Wed, 22 Nov 2023 07:10:31 +0000 HankunXu]]> https://powder.ornl.gov/forum/showthread.php?tid=26
"NEUTRON_COEFFICIENTS" is explicitly used as a subordinate keyword for "NEUTRON_REAL_SPACE_DATA" and "NEUTRON_RECIPROCAL_SPACE_DATA",

So, what about "XRAY_RECIPROCAL_SPACE_DATA",

(1) The subordinate keywords under the main keyword are directly entered as "NEUTRON_COEFFICIENTS";

Code:
XRAY_RECIPROCAL_SPACE_DATA ::

  > FILENAME :: 1.dat

  > DATA_TYPE :: F(Q)

  > FIT_TYPE :: F(Q)

  > FITTED_SCALE

  > NEUTRON_COEFFICIENTS:: 0.01510    0.00547    0.19228    0.00049    0.03480    0.61196       

  > CONVOLVE ::

  > RECIPROCAL_SPACE_FIT :: 1 1110 1

  > RECIPROCAL_SPACE_PARAMETERS :: 1 1110 0.003

  > REAL_SPACE_FIT :: 100 1600 1

  > REAL_SPACE_PARAMETERS :: 100 1600 2000

(2) or do we need to change the major keyword as "NEUTRON_RECIPROCAL_SPACE_DATA", i.e., nominally for the neutron, but actually for xray ?

Code:
NEUTRON_REAL_SPACE_DATA :: 1

  > FILENAME ::1.dat

  > DATA_TYPE :: D(r)

  > FIT_TYPE :: D(r)

  > START_POINT :: 100

  > END_POINT :: 1600

  > CONSTANT_OFFSET ::   0.0000

  > WEIGHT ::   0.015

  > NEUTRON_COEFFICIENTS:: 0.01510    0.00547    0.19228     0.00049 0.03480    0.61196

  > NO_FITTED_OFFSET

  > FITTED_SCALE

"NEUTRON_COEFFICIENTS" would be the best choice if we want to distinguish the same element at different sites.

Thanks]]>
"NEUTRON_COEFFICIENTS" is explicitly used as a subordinate keyword for "NEUTRON_REAL_SPACE_DATA" and "NEUTRON_RECIPROCAL_SPACE_DATA",

So, what about "XRAY_RECIPROCAL_SPACE_DATA",

(1) The subordinate keywords under the main keyword are directly entered as "NEUTRON_COEFFICIENTS";

Code:
XRAY_RECIPROCAL_SPACE_DATA ::

  > FILENAME :: 1.dat

  > DATA_TYPE :: F(Q)

  > FIT_TYPE :: F(Q)

  > FITTED_SCALE

  > NEUTRON_COEFFICIENTS:: 0.01510    0.00547    0.19228    0.00049    0.03480    0.61196       

  > CONVOLVE ::

  > RECIPROCAL_SPACE_FIT :: 1 1110 1

  > RECIPROCAL_SPACE_PARAMETERS :: 1 1110 0.003

  > REAL_SPACE_FIT :: 100 1600 1

  > REAL_SPACE_PARAMETERS :: 100 1600 2000

(2) or do we need to change the major keyword as "NEUTRON_RECIPROCAL_SPACE_DATA", i.e., nominally for the neutron, but actually for xray ?

Code:
NEUTRON_REAL_SPACE_DATA :: 1

  > FILENAME ::1.dat

  > DATA_TYPE :: D(r)

  > FIT_TYPE :: D(r)

  > START_POINT :: 100

  > END_POINT :: 1600

  > CONSTANT_OFFSET ::   0.0000

  > WEIGHT ::   0.015

  > NEUTRON_COEFFICIENTS:: 0.01510    0.00547    0.19228     0.00049 0.03480    0.61196

  > NO_FITTED_OFFSET

  > FITTED_SCALE

"NEUTRON_COEFFICIENTS" would be the best choice if we want to distinguish the same element at different sites.

Thanks]]> <![CDATA[Using Topas Bragg profile in RMCProfile]]> https://powder.ornl.gov/forum/showthread.php?tid=25 Fri, 01 Sep 2023 02:48:20 +0000 y8z]]> https://powder.ornl.gov/forum/showthread.php?tid=25 here for details.]]> here for details.]]> <![CDATA[anomalous X-ray scattering]]> https://powder.ornl.gov/forum/showthread.php?tid=24 Thu, 20 Jul 2023 11:31:52 +0000 yasu]]> https://powder.ornl.gov/forum/showthread.php?tid=24
I would like to fit anomalous X-ray scattering (AXS) and neutron data for a crystalline sample with partial occupancies. Are there any plans to add the function to analyze AXS data? Or do you have any alternative idea to do it?
(I know that RMC++ can analyze AXS data but is not good at analyzing Bragg peaks.)

Thank you.

Yasu]]>
I would like to fit anomalous X-ray scattering (AXS) and neutron data for a crystalline sample with partial occupancies. Are there any plans to add the function to analyze AXS data? Or do you have any alternative idea to do it?
(I know that RMC++ can analyze AXS data but is not good at analyzing Bragg peaks.)

Thank you.

Yasu]]>