[Llvm-bgq-discuss] more issues from trying bgclang with GROMACS

[Mark Abraham]

Hi,

Unfortunately, the OpenMP runs failed outright (results from reduction over
threads were nan, reason unclear), and there was some other issue. That
will take some time to dig into, because we don't have a "known good with
bgclang" code version with which to compare. I'll get back to this, but
it'll be a few weeks, sorry.

Thanks again,

Mark


On Fri, Feb 7, 2014 at 2:23 AM, Mark Abraham <mark.j.abraham at gmail.com>wrote:

> Oops, I did indeed forget to unpack that RPM. Thanks for the tip! With it,
> the OpenMP aspect build was flawless. I was able to work around the other
> bug by compiling those files at -O2 - which is fine for normal GROMACS.
> Test run in the queue :-)
>
> Mark
>
>
> On Fri, Feb 7, 2014 at 1:37 AM, Hal Finkel <hfinkel at anl.gov> wrote:
>
>> ----- Original Message -----
>> > From: "Mark Abraham" <mark.j.abraham at gmail.com>
>> > To: llvm-bgq-discuss at lists.alcf.anl.gov
>> > Sent: Thursday, February 6, 2014 6:26:55 PM
>> > Subject: [Llvm-bgq-discuss] more issues from trying bgclang with GROMACS
>> >
>> >
>> >
>> > Hi,
>> >
>> >
>> > I had another go compiling GROMACS 5.0 beta with bgclang latest RPM
>> > (r200401-20140129). CMake detection of OpenMP support in mpiclang
>> > failed. Detection should just work because using the -fopenmp flag
>> > is a standard way to do it. When I tried a manual compile:
>> >
>> >
>> >
>> > $ ~/progs/bgclang/current/bin/bgclang -fopenmp test.c -o test
>> > /homea/slbio/slbio013/progs/bgclang/r200401-20140129/binutils/bin/ld:
>> > cannot find -liomp5
>> > clang: error: linker command failed with exit code 1 (use -v to see
>> > invocation)
>> >
>> >
>> > That looks like a lingering Intel-ism?
>>
>> Yes, but that's okay, the libomp package should create the necessary
>> symlink for you. Did you install
>> bgclang-libomp-r200401-20140129-1-1.ppc64.rpm?
>>
>>  -Hal
>>
>> >
>> >
>> > The MPI plus non-OpenMP build seemed to go OK, but a file in our
>> > bundled lapack subset provoked a bug (attached in tarball). That
>> > file was not a problem in ~August 2013.
>> >
>> >
>> > Thanks again for the effort!
>> >
>> >
>> > Cheers,
>> >
>> >
>> > Mark
>> > _______________________________________________
>> > llvm-bgq-discuss mailing list
>> > llvm-bgq-discuss at lists.alcf.anl.gov
>> > https://lists.alcf.anl.gov/mailman/listinfo/llvm-bgq-discuss
>> >
>>
>> --
>> Hal Finkel
>> Assistant Computational Scientist
>> Leadership Computing Facility
>> Argonne National Laboratory
>>
>
>
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