Re: [AMBER-Developers] Update of pbsa and other fixes

From: Daniel Roe <>
Date: Thu, 23 Mar 2017 13:17:52 -0400

Dave's fix appears to have worked for me for serial, openmp, mpi,
openmp/mpi, cuda, and cuda/mpi (at least with gnu). Serial tests have
just finished and all pass. I'm going to keep testing with other
compilers etc.


On Thu, Mar 23, 2017 at 1:11 PM, Ruxi Qi <> wrote:
> Hi All,
> I am really sorry about the break. I should have pushed to other branch
> instead of master. What we were trying to do is to remove fftw stuff
> inside pbsa due to the license incompatibility concern. Looks like the
> build hanging is a dependency issue. I am trying to fix this; if there
> is no good at the end of today, we will revert this push and only keep
> license and no-harm changes. Sorry.
> Best,
> Ruxi
> On 3/23/17 6:20, David Case wrote:
>> On Wed, Mar 22, 2017, Hai Nguyen wrote:
>>> I tried serial build with my mac (serira 10.12.3), native clang (8.0.0),
>>> gfortran
>>> I don't see the output of "make install" for pbsa. This process hangs
>>> forever (I've been waiting for few minutes and
>>> need to interrupt that).
>> The recent updates to the Makefile seemed to have removed references to
>> PARALLEL_TOKEN (and all other references to parallel builds: was this the
>> intent)?
>> The upshot is that configured_serial hangs at the grep step. I've added
>> back in the reference to PARALLEL_TOKEN, so that least all builds won't hang.
>> I'm not sure why we are attempting such major changes to pbsa at this late
>> stage in the release cycle. But it is more than ever *imperative* to run
>> tests before making commits to master. Please do not push something that
>> you know doesn't work, and ask others to test. And don't commit things
>> without testing the serial and parallel builds, as well as cuda.
>> ...thx...dac
>> _______________________________________________
>> AMBER-Developers mailing list
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Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
AMBER-Developers mailing list
Received on Thu Mar 23 2017 - 10:30:04 PDT
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