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 The config for NAMD stop at beta 1 for 2.10 (2.11 is the current) and using an, what I understand outdated ictce-5.5.0 toolchain.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"eb NAMD-2.10b1-ictce-5.5.0-mpi.eb --try-software-version=2.11 --try-toolchain=intel,2016a --robot", if you consider outdated dependencies OK (zlib is a 1.2.8 now, for example) I would strongly suggest to go with the first option.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
