RMC

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The source and the executables of RMC_POT tested for Windows and Linux operating systems are available under the GNU Public License. You are free to download, use and modify the programmes.

·                     N.B.: Newcomers to RMC should read articles listed on the refs page about the method and the RMC_POT manual.

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.

The article is available on the Internet: http://inoe.inoe.ro/joam/index.php?option=magazine&op=view&idu=953&catid=18 .

(If this link does not show the article, then choose Current volume/Volume 9. ISS. 10 on the page displayed and the 8-th article will be the RMC paper.)

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)

 

 

 

 RMC_POT++


The new code was tested on computers using WINDOWS and LINUX operation system. There is a slight difference in the code for these systems (invoked by compiler options) due to the fact, that the 8-byte long integers are named differently. 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. Compiling for multi-threaded execution also regulated only by compiler option. Some remarks on the parallel efficiency of the program can be found here. See the details of the available compiler options in the RMC_POT manual.

There will be a source code package for both of the supported platforms, the content of which will only differ in that the WINDOWS packages will contain the POSIX interface files. There are ‘ready to use’ packages as well for WINDOWS and LINUX. There will be two ‘ready to use’ packages for each platform, one compiled for consecutive, the other for multi-threaded execution containing several executable files compiled with different compiler option combination.

 

WARNING

Due to some modifications in version 10.0 of Microsoft Visual C++, the workspace files supplied in the Source package cannot be used, new should be created and there can be problem with the usage of the _USE_INT64 option, but the code can be compiled WITHOUT the usage of the _USE_INT_64 compiler option in the DOS window using the cl.exe command line C++ compiler.

 


Available packages

The WINDOWS package was compiled on a 32-bit machine using the Microsoft Visual C++ 6.0. The LINUX package was compiled with gcc version 4.4.5 (Debian 4.4.5-8) on a 64-bit processor computer. 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!

 

 

The manual for RMC_POT can be downloaded from the documentation page.

·                     The `ready to use' package contains

o        the executable files

o        a text file containing a list about which compiler options were switched on for the different executable file

o        a validation suite with a set of template input files and examples

o        only for WINDOWS parallel package  the necessary POSIX interface files for multi-threading are provided  with the instruction how to install

·                     The source codes package contains

o        the C++ source files and headers

o        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        the Microsoft Visual C++ project files only in the Windows package

o        only for WINDOWS the necessary POSIX interface files for multi-threading  are provided with the instruction how to install

 

 Windows package

The executable for Microsoft Windows systems was compiled with Microsoft Visual C++.

·          Download the latest (Version 1.4) RMC_POT++ Windows consecutive ready to use package (compressed with Winzip 5,163 kB). 

·          Download the latest (Version 1.4) RMC_POT++ Windows parallel ready to use package (compressed with Winzip 5,326 kB). 

·          Download the latest (Version 1.4) RMC_POT++ Windows source package (compressed with Winzip 1,025 kB). 

·          Download the validation suite test run separately, the same included in the ready to use package (compressed with Winzip 2,125 kB )

 

 Linux package

The executable for Linux/Unix systems was compiled with the GNU C++ compiler (Linux Debian g++ 4.3.2) on a 64-bit processor.

·          Download the latest (Version 1.3.2) RMC_POT++ Linux/Unix consecutive ready to use package (tar archive, compressed with gzip, 5,439 kB).

·          Download the latest (Version 1.3.2) RMC_POT++ Linux/Unix parallel ready to use package (tar archive, compressed with gzip, 5,494 kB).

·          Download the latest (Version 1.3.2) RMC_POT++ Linux/Unix source package (tar archive, compressed with gzip, 2,827 kB).

·          Download the validation suite test run separately, the same included in the ready to use package (tar archive, compressed with gzip, 921 kB)

 

 


 Older versions

If you want to download the last (1.6.1) version of RMC_new or RMC_multi you can do it from here, but it is not supported anymore.

If you want to download the old, united atomic-molecular RMC++ version, you can do it here, but it is not supported any more, since RMC_new and RMC_multi is written!

 

 


 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.

 

 

 

 

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Last changed by Orsolya Gereben 16/09/2015