[Octopus-devel] [Octopus-notify] svn commit: r8394 - trunk/src/hamiltonian by jrfsousa

Tue Oct 18 22:48:25 WEST 2011

By the way, the nowii buildslave XLF compiler's take on this is:

 xlf90_r -q64 -O2 -qnostrict -qxlf90=autodealloc -qsmp=omp -qsmp=omp   -I
/home/pulpo/buildbot/nowii_ppc64_xlf_omp/build/_build/../_install_libxc/include
-I ../../src/basic -I ../../src/math -I ../../src/species -I ../../src/ions
-I ../../src/grid -I ../../src/poisson -I ../../src/states -I ../../src/xc
-I ../../src/system -I ../../src/hamiltonian -I ../../src/scf -I
../../src/td -I ../../src/opt_control -I ../../src/sternheimer -I
../../external_libs/qshep -I ../../external_libs/bpdn  -c  -o
hamiltonian_base.o hamiltonian_base_oct.f90
xlf90_r: 1501-274 (W) An incompatible level of gcc has been specified.
"hamiltonian_base_oct.f90", line 593.1: 1514-492 (S) The statement or
construct is not permitted in the WORKSHARE and PARALLEL WORKSHARE
constructs.  The WORKSHARE and PARALLEL WORKSHARE constructs may only
contain array assignment statements, scalar assignment statements, FORALL
statements, FORALL constructs, WHERE statements, and WHERE constructs.
"hamiltonian_base_oct.f90", line 609.1: 1514-492 (S) The statement or
construct is not permitted in the WORKSHARE and PARALLEL WORKSHARE
constructs.  The WORKSHARE and PARALLEL WORKSHARE constructs may only
contain array assignment statements, scalar assignment statements, FORALL
statements, FORALL constructs, WHERE statements, and WHERE constructs.
"hamiltonian_base_oct.f90", line 629.1: 1514-492 (S) The statement or
construct is not permitted in the WORKSHARE and PARALLEL WORKSHARE
constructs.  The WORKSHARE and PARALLEL WORKSHARE constructs may only
contain array assignment statements, scalar assignment statements, FORALL
statements, FORALL constructs, WHERE statements, and WHERE constructs.
"hamiltonian_base_oct.f90", line 644.1: 1514-492 (S) The statement or
construct is not permitted in the WORKSHARE and PARALLEL WORKSHARE
constructs.  The WORKSHARE and PARALLEL WORKSHARE constructs may only
contain array assignment statements, scalar assignment statements, FORALL
statements, FORALL constructs, WHERE statements, and WHERE constructs.
"hamiltonian_base_oct.f90", line 1050.1: 1514-492 (S) The statement or
construct is not permitted in the WORKSHARE and PARALLEL WORKSHARE
constructs.  The WORKSHARE and PARALLEL WORKSHARE constructs may only
contain array assignment statements, scalar assignment statements, FORALL
statements, FORALL constructs, WHERE statements, and WHERE constructs.
"hamiltonian_base_oct.f90", line 1066.1: 1514-492 (S) The statement or
construct is not permitted in the WORKSHARE and PARALLEL WORKSHARE
constructs.  The WORKSHARE and PARALLEL WORKSHARE constructs may only
contain array assignment statements, scalar assignment statements, FORALL
statements, FORALL constructs, WHERE statements, and WHERE constructs.
"hamiltonian_base_oct.f90", line 1086.1: 1514-492 (S) The statement or
construct is not permitted in the WORKSHARE and PARALLEL WORKSHARE
constructs.  The WORKSHARE and PARALLEL WORKSHARE constructs may only
contain array assignment statements, scalar assignment statements, FORALL
statements, FORALL constructs, WHERE statements, and WHERE constructs.
"hamiltonian_base_oct.f90", line 1101.1: 1514-492 (S) The statement or
construct is not permitted in the WORKSHARE and PARALLEL WORKSHARE
constructs.  The WORKSHARE and PARALLEL WORKSHARE constructs may only
contain array assignment statements, scalar assignment statements, FORALL
statements, FORALL constructs, WHERE statements, and WHERE constructs.
** hamiltonian_base_m   === End of Compilation 1 ===
1501-511  Compilation failed for file hamiltonian_base_oct.f90.
make[3]: *** [hamiltonian_base.o] Error 1

2011/10/18 José Rui Faustino Sousa <jrfsousa at teor.fis.uc.pt>

> Hi Xavier,
>
> On Mon, 2011-10-17 at 16:17 -0400, Xavier Andrade wrote:
> > Hi Jose,
> >
> > What is the problem with the OpenMP directives? This should be fixed
> > in 4.0.x (but only the problem with the directives).
> >
>
> Well I think I was a bit too strong in my wording.
>
> The private clause of one of the "do" loops listed the inner "forall"
> index as private, I think that it is most likely wrong, and it is my
> understanding that "forall" constructs must be parallelized  using
> "parallel workshare", as any matrix assignment, and not "parallel do",
> but that only counts for the outer loop.
>
> > BTW, what is the reason to change the loop structure?
> >
>
> I think that the loop structure did not change. The inner "forall" is
> useless it is just standing in for a simple matrix assignment, the code
> generated should be the same, the outer "do" loop can be rewritten as a
> "forall" construct and that should raise no problems and some
> temporaries were removed. I would also replace the the "1:n" syntax with
> just ":" but I am not sure if that can be safely done.
>
> > I think the
> > original version was faster than the new one and this is one of the
> > parts of Octopus that is critical for performance.
> >
>
> I would think that a good compiler should generate faster code this way.
> But of course sometimes in practice things are not as good as they
> should be. Rewriting "do" loops as matrix assignments, "forall"
> constructs are a kind of matrix assignment, should yield more
> opportunities for a good compiler to generate better optimized code.
>
> But then again the code in question is quite complicated and it is very
> likely that most compilers will not produce optimal code and use
> temporaries for evaluation of the array intermediate results and that
> will kill performance.
>
> And all this means that I probably jumped the gun and that you are
> right, the best way to rewrite those loops would be as some nice and
> thigh "do" loops. I will do that ASAP.
>
> Best regards,
> José Rui
>
>
> > Xavier
> >
> > On Mon, Oct 17, 2011 at 10:37 AM,  <octopus-svn at tddft.org> wrote:
> > >      Author: jrfsousa
> > >        Date: Mon Oct 17 15:37:14 2011
> > > New Revision: 8394
> > >   Changeset: http://www.tddft.org/trac/octopus/changeset/8394
> > >
> > > Modified:
> > >   trunk/src/hamiltonian/hamiltonian_base_inc.F90
> > >
> > > Log:
> > > Bug fix, wrong OpenMP directives, rewrote some loops
> > >
> > > _______________________________________________
> > > Octopus-notify mailing list
> > > Octopus-notify at tddft.org
> > > http://www.tddft.org/mailman/listinfo/octopus-notify
> > >
> > _______________________________________________
> > Octopus-devel mailing list
> > Octopus-devel at tddft.org
> > http://www.tddft.org/mailman/listinfo/octopus-devel
> >
>
>
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