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

From: Ruxi Qi <ruxiq.uci.edu>
Date: Fri, 24 Mar 2017 11:25:47 -0700

Tested, also no problem for me. Thanks!

Best,

Ruxi


On 3/24/17 8:41, Daniel Roe wrote:
> Serial, MPI, OpenMP, CUDA, MPI/OpenMP, and CUDA/MPI all build with
> Intel16/Intel MPI 5/CUDA 8 (haven't yet run tests). However, the
> cpptraj target was broken (having to do with the double colon rule)
> such that only the first build of cpptraj would work (e.g. you would
> get the serial cpptraj but not OpenMP cpptraj if you subsequently
> reconfigured and re-built). It is now fixed.
>
> -Dan
>
> On Thu, Mar 23, 2017 at 3:47 PM, Ruxi Qi <ruxiq.uci.edu> wrote:
>> Thank you all! That's most likely due to the grep mistake in our
>> Makefile. Sorry for my carelessness check.
>>
>> And Dan, could you also test on your intel platform? My test passed just
>> with some ifort/icpc warning. Thanks!
>>
>> Best,
>>
>> Ruxi
>>
>>
>> On 3/23/17 10:17, Daniel Roe wrote:
>>> 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.
>>>
>>> -Dan
>>>
>>> On Thu, Mar 23, 2017 at 1:11 PM, Ruxi Qi <ruxiq.uci.edu> 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
>>>>>
>>>>>
>>>>> _______________________________________________
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>>>>> AMBER-Developers.ambermd.org
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>>
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>
>


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Received on Fri Mar 24 2017 - 11:30:03 PDT
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