howto:install_with_plumed
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howto:install_with_plumed [2015/02/23 16:18] – ibethune | howto:install_with_plumed [2019/01/13 11:24] – oschuett | ||
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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) and previous (1.3) versions of PLUMED. | + | CP2K supports the current (2.x) versions of PLUMED. |
To use plumed, insert the following in the FREE_ENERGY section of a cp2k input file: | To use plumed, insert the following in the FREE_ENERGY section of a cp2k input file: | ||
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===== PLUMED 2.x ===== | ===== 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 since revision 15094 (23-Feb-2015). To build a version of CP2K with PLUMED 2 follow the instructions below: | + | 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). To build a version of CP2K with PLUMED 2 follow the instructions below: |
- | * Download the PLUMED library from [[http:// | + | * Download the PLUMED library from [[http:// |
* Modify your CP2K arch file to include the following: | * Modify your CP2K arch file to include the following: | ||
< | < | ||
- | PLUMEDDIR = / | + | include |
- | PLUMEDINC = $(PLUMEDDIR)/ | + | EXTERNAL_OBJECTS=$(PLUMED_STATIC_DEPENDENCIES) |
- | include $(PLUMEDINC) | + | |
- | EXTERNAL_OBJECTS=$(PLUMED_LOAD) | + | |
</ | </ | ||
- | * '' | + | * '' |
+ | < | ||
+ | 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: | * Finally, build the CP2K binaries as normal: | ||
< | < | ||
- | make -j ARCH=Linux-x86-64-gfortran-plumed | + | make -j ARCH=Linux-x86-64-gfortran VERSION=popt |
</ | </ | ||
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- | Get the latest | + | Get a version (between revisions |
< | < | ||
- | svn checkout svn://svn.code.sf.net/ | + | git clone https://github.com/cp2k/cp2k.git |
</ | </ | ||
Line 89: | 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 |
howto/install_with_plumed.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1