Here's a working easyconfig for 2.11 using the existing easyblock. Can't remember why we had to bring in FFTW but it was for good reason...
name = 'NAMD' version = '2.11' homepage = 'http://www.ks.uiuc.edu/Research/namd/' description = """NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems.""" toolchain = {'name': 'iimpi', 'version': '8.2.5-GCC-4.9.3-2.25'} toolchainopts = {'opt': True, 'pic': True, 'usempi': True} runtest = False parallel = 12 sources = ['NAMD_%(version)s_Source.tar.gz'] dependencies = [ # ('CUDA', '7.5.18'), # This triggers the easyblock to enable CUDA support ('Tcl', '8.6.4'), ('FFTW', '3.3.4'), ] modloadmsg = """In order to use namd invoke namd2""" charm_arch = 'mpi-linux-x86_64' namd_cfg_opts = " --with-tcl --tcl-prefix $EBROOTTCL " prebuildopts = 'echo "TCLLIB=-L\$(TCLDIR)/lib -ltcl8.6 -ldl -lpthread" >> Make.config && ' moduleclass = 'chem' On 10 June 2016 at 12:20, Joachim Hein <[email protected]<mailto:[email protected]>> wrote: Hi Kenneth, Thanks. I have tried both yesterday. Both failed. I am currently under the assumption that the issue is within the NAMD make procedure. Have to see how I resolve this. Best wishes Joachim On 10 Jun 2016, at 12:09, Kenneth Hoste <[email protected]<mailto:[email protected]>> wrote: Hi Joachim, On 09/06/16 13:11, Joachim Hein wrote: HI, I have user requests for NAMD. The config for NAMD stop at beta 1 for 2.10 (2.11 is the current) and using an, what I understand outdated ictce-5.5.0 toolchain. I tried build 2.11 using intel/2016a but that fails: Failed to find easyconfig file 'zlib-1.2.7-intel-2016a.eb’ Could I get an update on the NAMD status, before I start investing time? There are no open PRs for a newer NAMD, so it seems no-one has had a need for this yet recently (or hasn't contributed back the efforts made). You have two options: * copy the most recent existing easyconfig for NAMD and update it: version, but also version of dependencies, and then iterate all the way down (shouldn't be too bad for NAMD it seems) * or, use "eb NAMD-2.10b1-ictce-5.5.0-mpi.eb --try-software-version=2.11 --try-toolchain=intel,2016a --robot", if you consider outdated dependencies OK (zlib is a 1.2.8 now, for example) I would strongly suggest to go with the first option. Bonus points if you contribute back the easyconfig(s) once you got it working, especially if you're using a common toolchain like intel/2016a. This should be very helpful to make contributing back easy: http://easybuild.readthedocs.io/en/latest/Integration_with_GitHub.html#submitting-new-and-updating-pull-requests-new-pr-update-pr . regards, Kenneth -- Dr. Alan O'Cais E-CAM Software Manager Juelich Supercomputing Centre Forschungszentrum Juelich GmbH 52425 Juelich, Germany Phone: +49 2461 61 5213 Fax: +49 2461 61 6656 E-mail: [email protected]<mailto:[email protected]> WWW: http://www.fz-juelich.de/ias/jsc/EN ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ Forschungszentrum Juelich GmbH 52425 Juelich Sitz der Gesellschaft: Juelich Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498 Vorsitzender des Aufsichtsrats: MinDir Dr. Karl Eugen Huthmacher Geschaeftsfuehrung: Prof. Dr.-Ing. Wolfgang Marquardt (Vorsitzender), Karsten Beneke (stellv. Vorsitzender), Prof. Dr.-Ing. Harald Bolt, Prof. Dr. Sebastian M. Schmidt ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------
