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Download
page |
The manual for RMC_POT can be downloaded from the documentation page.
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Citations |
If you
use RMC_POT, RMC++_new or RMC++_multi please cite:
Gereben, O., Jóvári,
P., Temleitner, L., Pusztai, L.: "A new version
of the RMC++ Reverse Monte Carlo programme, aimed at
investigating the structure of covalent glasses", Journal of Optoelectronics and
Advanced Materials,
(2007, 10), 9, 3021-3027.
If
you use RMC_POT with local invariance calculation features, please cite:
Gereben O., Pusztai,
L.: ”Extension
of the invariant environment refinement technique + reverse Monte Carlo
method of structural modelling for interpreting experimental structure factors:
The cases of amorphous silicon, phosphorus, and liquid argon”; J.
Chem. Phys., (2011), 135, 084111.
If you use
RMC_POT with potential calculation please cite:
Gereben O., Pusztai, L.: ”RMC_POT, a computer code for Reverse Monte Carlo
modeling the structure of disordered systems containing molecules of arbitrary
complexity” J. Comp.
Chem. (2012), DOI: 10.1002/jcc.23058
If you use
RMC_POT with non-periodic boundary condition please cite:
Gereben O., Petkov, V.: ” Reverse Monte Carlo study of spherical sample under
non-periodic boundary conditions: the structure of Ru nanoparticles based on
x-ray diffraction data” J. Phys. Condens. Matter 25, 454211
(2013)
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Platforms |
The program was tested on Windows and
Linux operating systems, and available under the GNU Public License. You are
free to download, use and modify it.
There is a slight difference in the code for these systems (invoked by compiler options). There are some option switches in the alter.h file, choosing or not choosing them before compilation regulates some of the functionality the executable will poses and the platform as well. The supplied Linux Makefile takes care of the appropriate platform choice. In case of Windows compilation, make sure, that the desired option switches are not commented out in altern.h!.
It has to be remarked that the code was written as platform independent as possible, and earlier versions were compiled and run successfully on Mac as well, the latest was not tried there.
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Compilations |
The WINDOWS ready package contains 32-bit, x86-native code, and was compiled using the Microsoft Visual C++ 2019. The LINUX package was compiled with Ubuntu g++ version 11.3.0 containing 64-bit, x86 native code. For long integers 64-bit integers were used accommodating large system sizes and long simulations although increasing memory requirement. If you need smaller memory requirements, use the _USE_INT32 compiler option and recompile the code!
Several executables compiled with different compiler options are supplied, see their description here. Both the source code and the ready packages contain the molecular move for the CCl4! There are other custom molecular moves, visit the molecular RMC page.
If you compile for yourself under
Linux, always delete the *.o object files before starting a
compilation with a new set of options, as make cannot detect in the object
files which options were used during their compilation, and it will use the old
compilation’s object files instead of recompiling them the source was not
modified!
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Remarks
about the ANN potential option |
It has to be noted that for the usage of the ANN potential regulated by the _AENET compiler option (which is available on Linux platform only) the precompiled rmcp*_ann_*.exe files will only run if the right versions of additional dynamic libraries, like cblas and gfortran are also available. The libraries specifically created by AENET, libaenet and liblbfgsb are compiled into the code. If you have problem with running the precompiled code, then first install the appropriate libraries, but if it still does not work properly most probably due to some version incompatibility, create first the static liblbfgsb.a using the instructions on the AENET website, then create the static libaenet.a (go to src directory in the aenet package and give:
make -f makefiles/Makefile.XXX
lib.
Several makefiles for the libaenet are provided, we used
the Makefile.gfortran_serial. Then copy the libaenet.a and liblbfgsb.a static libraries in the folder containing
the RMC source code, and compile it with make AENET=0 (and any
additional compiler option required).
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Download
packages |
· There are source code packages for both of the supported platforms.
· There are exe files with standard compilation for both platforms.
· There are ‘ready to use’ packages for both platforms. These contain several exe files compiled with different compiler option combination.
If you need an exe file with option combination not supplied and not able to compile it, please contact us.
·
The
`ready to use' package contains
o
the
executable files
o
a
pdf file explaining the executable file names
·
The
source codes package contains
o
the
C++ source files and headers
o
For
Linux: the LINUX Makefile, where the option switches of
the program can be switched ON by passing command line arguments to make, see
details here.
o
For
Windows: the Microsoft Visual C++ project files only in the Windows package
Windows
packages
The packaged were archived with
ZIP.
·
Download
the latest (Version 2023.1) RMC_POT Windows
executable .
·
Download
the latest (Version 2023.1) RMC_POT
‘ready to use’ package
·
Download
the latest (Version 2023.1) RMC_POT
source package
·
Download
the latest (Version 2023.1) validation suite test run
Linux
packages
Tar
archives, compressed with gzip.
·
Download
the latest (Version 2023.1) RMC_POT Linux
executable.
·
Download
the latest (Version 2023.1) RMC_POT
Linux ‘ready to use’ package
·
Download
the latest (Version 2023.1) RMC_POT
Linux source package
·
Download
the latest (Version 2023.1) validation suite test run
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Control file editor |
To
help the creation of the free format *.dat file from scratch there is a web-based tool to do
that. It was created in 2020 for the 2020.1 RMC_POT version and even then only the
regularly used features were included: all the data sets, (avarege)
coordination, cosine distribution of bond angles, common and second neighbour
constraints. Bonded and non-bonded potentials are also handled.
It
was not amended with the new features developed since 2020, but there are
examples for those as well in the validation suite. To create the file with the
desired available features and then amend it with the desired features not
included in the editor is also a possibility.
·
Download
the control file editor or edit online from scratch .
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Auxiliary
programs |
Some auxiliary programs to
facilitate the usage of RMC can be downloaded from here, see the section about
the auxiliary programs in the manual:
· Create starting configuration with fortran programme Crystal for Windows or Linux. For Windows only the source, for Linux the source and an executable compiled by g77 on a 64-bit processor is given. You can use for example Plato3 to compile it under Windows. It is a simple program, the usage is self-explanatory.
· FNC_config is a C++ programs, which can create a multi-component starting configuration and fnc with known coordination number around the central atom (the central atoms’ coordinate has to be supplied in an RMC configuration file), or a *.fnc file for an existing RMC configuration. See the details in the manual. Download FNC_config source and executable and some simple examples for Windows or Linux.
· The convert_gromacs program can convert between the RMC and molecule dynamics simulation program GROMACS format configuration file (which can be useful to create starting configurations for molecules). See the manual for details. Download the Windows or Linux packages containing the source, executable and an example, and a detailed manual for the program.
· The convert_CMconfigs porgram can convert the RMC configurations to text type *.cmtx file of CrystalMaker. See the manual for details. Download the Windows or Linux packages containing the source, executable and an example parameter file, and a manual for the program.
· Create X-ray data file with coefficients for X-ray fitting with the simple, self-explanatory fortran77 program xcoeff for Windows or Linux. For Windows only the source is given, you can use for example Plato3 to compile it. The linux version was compiled with g77. The program inherently contains the atomic form factor parameters for the calculation according to D. Waasmaier and A. Kirfel Acta Cryst. (1995). A51, 416-431. The program uses the xcoeff.dat file for the system parameters, and needs a file containing the Q-F(Q) values for input, see the dime-disu_raw.dat for the format. It is important to note, that chemical symbols have to be in the following format: first letter is capital, the following small (like He), and for ions always give the charge number, even if it is 1 (like Na1+)!
· The coefficients for EXAFS fitting can be calculated for example by program FEFF, see some information about it here.
Last modified 04/03/2023) by Orsolya Gereben
(comments welcome!)