| ID | 896310 | |||||||||||||||||||||||||||||||||||
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| Package Name | cp2k | |||||||||||||||||||||||||||||||||||
| Version | 2.4 | |||||||||||||||||||||||||||||||||||
| Release | 4.20140428svn13818.el6 | |||||||||||||||||||||||||||||||||||
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| Summary | Ab Initio Molecular Dynamics | |||||||||||||||||||||||||||||||||||
| Description | CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials. CP2K does not implement Car-Parinello Molecular Dynamics (CPMD). This package contains the non-MPI single process and multi-threaded versions. | |||||||||||||||||||||||||||||||||||
| Built by | jussilehtola | |||||||||||||||||||||||||||||||||||
| State | complete | |||||||||||||||||||||||||||||||||||
| Volume | prod | |||||||||||||||||||||||||||||||||||
| Started | Mon, 22 May 2017 20:07:41 UTC | |||||||||||||||||||||||||||||||||||
| Completed | Mon, 22 May 2017 20:53:24 UTC | |||||||||||||||||||||||||||||||||||
| Task | build (el6-candidate, /rpms/cp2k:f2f226ab9607ba3853696f86df68f628e81198b3) | |||||||||||||||||||||||||||||||||||
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| Changelog | * Mon May 22 2017 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.4-4.20140428svn13818 - Modernize libint dependencies. * Sun Nov 30 2014 Dominik Mierzejewski <rpm@greysector.net> - 2.4-3.20140428svn13818 - update to latest 2.4 branch snapshot - fix build against current blacs/scalapack - mpich2 got renamed to mpich - fix description (cp2k doesn't implement Car-Parinello Molecular Dynamics) * Tue Dec 24 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.4-2.20130620svn12994 - Rebuild against libint. * Fri Nov 15 2013 Dominik Mierzejewski <rpm@greysector.net> - 2.4-1.20130620svn12994 - update to latest 2.4 branch snapshot - drop mpich2 subpackage on ppc(64) and s390(x) - use xz to compress SVN snapshot tarball - build psmp variants (MPI+OpenMP) - move ssmp build to main package and drop smp subpackage - save the output of tools/get_arch_code and re-use it - use (and patch) upstream-provided configs for x86_64 ssmp and popt builds - no need to force FC=gfortran anymore - link with libf77blas for MPI builds to avoid undefined reference to symbol 'dgemm_' - fix crashes in fftw on i686 (patch by Michael Banck) - add requires for respective blacs and scalapack versions - add -ffree-line-length-none to Fortran flags - add a patch to echo the name of reach test (from Debian package) - build with libxc - pass special CFLAGS to support libint's higher values of angular momentum - added snapshot creator script - define common description macro (Thomas Spura) - also build with openmpi/mpich2 (Thomas Spura) - new url (Thomas Spura) * Tue Dec 07 2010 Dominik Mierzejewski <rpm@greysector.net> 2.1-2.20101006 - make Summary more descriptive - use atlas instead of blas/lapack * Fri Dec 03 2010 Dominik Mierzejewski <rpm@greysector.net> 2.1-1.20101006 - initial package |