howto:install_with_plumed
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howto:install_with_plumed [2015/02/12 13:12] – ibethune | howto:install_with_plumed [2019/01/10 10:29] – 130.60.136.214 | ||
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====== How to Compile and Install CP2K with PLUMED ====== | ====== How to Compile and Install CP2K with PLUMED ====== | ||
+ | CP2K supports the current (2.x) versions of PLUMED. | ||
- | The current svn version | + | To use plumed, insert the following in the FREE_ENERGY section |
+ | < | ||
+ | & | ||
+ | | ||
+ | | ||
+ | &END METADYN | ||
+ | </ | ||
+ | |||
+ | ===== PLUMED 2.x ===== | ||
+ | |||
+ | CP2K may be used with PLUMED version 2.x without requiring source code patches - the interface to PLUMED is already included in CP2K in version 2.7 (rev 15615 or later). | ||
+ | |||
+ | * Download the PLUMED library from [[http:// | ||
+ | |||
+ | * Modify your CP2K arch file to include the following: | ||
+ | |||
+ | < | ||
+ | include / | ||
+ | EXTERNAL_OBJECTS=$(PLUMED_STATIC_DEPENDENCIES) | ||
+ | </ | ||
+ | |||
+ | * '' | ||
+ | < | ||
+ | If using OpenMPI, you will also need to add '' | ||
+ | </ | ||
+ | |||
+ | * It is also possible to build PLUMED as a shared library, in which case instead of using '' | ||
+ | |||
+ | * Finally, build the CP2K binaries as normal: | ||
+ | |||
+ | < | ||
+ | make -j ARCH=Linux-x86-64-gfortran VERSION=popt | ||
+ | </ | ||
+ | |||
+ | ===== PLUMED 1.3 ===== | ||
+ | |||
+ | CP2K is already prepared for compilation with PLUMED and contains all the relevant interface code. | ||
A modified version of PLUMED as well as some test input files can be found at: [[http:// | A modified version of PLUMED as well as some test input files can be found at: [[http:// | ||
- | The files '' | + | The files '' |
These files are also provided separately and can simply be copied into an existing plumed distribution. | These files are also provided separately and can simply be copied into an existing plumed distribution. | ||
Line 10: | Line 47: | ||
- | get the latest | + | Get a version (between revisions 14363 / 30-Sep-2014 and 16584 / 04-Feb-2016) of cp2k from the svn repository. |
< | < | ||
svn checkout svn:// | svn checkout svn:// | ||
</ | </ | ||
- | unpack | + | Unpack |
< | < | ||
tar xjfv plumed-1.3.tar.bz2 | tar xjfv plumed-1.3.tar.bz2 | ||
</ | </ | ||
| | ||
- | set the environment variable $plumedir to the root directory of the plumed distribution | + | Set the environment variable |
< | < | ||
export plumedir=/ | export plumedir=/ | ||
</ | </ | ||
- | change | + | Change |
< | < | ||
cd / | cd / | ||
Line 31: | Line 72: | ||
</ | </ | ||
- | run the plumedpatch_cp2k script with parameter -patch, it should create a subdirectory src-plumed containing a number of cpp files and a plumed.inc | + | Run the plumedpatch_cp2k script with parameter -patch, it should create a subdirectory src-plumed containing a number of cpp files and a plumed.inc |
< | < | ||
./ | ./ | ||
Line 50: | Line 92: | ||
</ | </ | ||
- | '' | + | '' |
Compile cp2k [only cp2k, not the other binaries of the package] as usual on your system | Compile cp2k [only cp2k, not the other binaries of the package] as usual on your system | ||
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test (e.g. using the provided testinput) and run | test (e.g. using the provided testinput) and run | ||
- | |||
- | To use plumed, insert the following in the FREE_ENERGY section of a cp2k input file: | ||
- | < | ||
- | & | ||
- | | ||
- | | ||
- | &END METADYN | ||
- | </ | ||
<note important> | <note important> | ||
Line 71: | Line 105: | ||
When running the regtest scripts, be sure to use the option -nobuild, to avoid deleting the plumed objects before running the tests. | When running the regtest scripts, be sure to use the option -nobuild, to avoid deleting the plumed objects before running the tests. | ||
</ | </ | ||
- |
howto/install_with_plumed.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1