[CP2K:794] Re: parallel distribution of data

[Nichols A. Romero]

Matt,

One of the people in our group profiled CP2K with the TAU to look for memory
leaks.
http://www.cs.uoregon.edu/research/tau/home.php

A number of them were found and some of them might be related to the
parallel
distribution algorithm. I can send you the .ppk so you can read the profile
file in
more detail. The viewer is free.

The attached profile shows some memory leaks, specifically in
distribution_methods.f90 and memory_utilities.f90, but there are others.

MEMORY LEAK! malloc size <file=cube_utils.pp.f90,
variable=info%sphere_bounds(i)%p, line=278> : PW_ENV_METHODS::PW_ENV_REBUILD
[{pw_env_methods.pp.f90} {177,12}]   => CUBE_UTILS::INIT_CUBE_INFO
[{cube_utils.pp.f90} {206,14}]

MEMORY LEAK! malloc size <file=distribution_methods.pp.f90, variable=nsgf,
line=885> : DISTRIBUTION_METHODS::DISTRIBUTE_MOLECULES_2D
[{distribution_methods.pp.f90} {472,14}]   =>
DISTRIBUTION_METHODS::DISTRIBUTE_2D_COST_MODEL
[{distribution_methods.pp.f90} {809,14}]

MEMORY LEAK! malloc size <file=distribution_optimize.pp.f90,
variable=cost_cpu, line=165> : DISTRIBUTION_METHODS::DISTRIBUTE_MOLECULES_2D
[{distribution_methods.pp.f90} {472,14}]   =>
DISTRIBUTION_OPTIMIZE::DISTRIBUTE_2D_MONTE_CARLO
[{distribution_optimize.pp.f90} {101,14}]

MEMORY LEAK! malloc size <file=distribution_optimize.pp.f90,
variable=max_cost_para, line=271> :
DISTRIBUTION_METHODS::DISTRIBUTE_MOLECULES_2D [{distribution_methods.pp.f90}
{472,14}]   => DISTRIBUTION_OPTIMIZE::DISTRIBUTE_2D_MONTE_CARLO
[{distribution_optimize.pp.f90} {101,14}]

MEMORY LEAK! malloc size <file=f77_interface.pp.f90, variable=f_envs,
line=249> : CP2K [{cp2k.pp.f90} {38,9}]   => F77_INTERFACE::INIT_CP2K
[{f77_interface.pp.f90} {208,14}]

MEMORY LEAK! malloc size <file=input_section_types.pp.f90,
variable=section%subsections, line=248> :
INPUT_CP2K::CREATE_CP2K_ROOT_SECTION [{input_cp2k.pp.f90} {142,14}]   =>
INPUT_SECTION_TYPES::SECTION_CREATE [{input_section_types.pp.f90} {186,14}]


MEMORY LEAK! malloc size <file=memory_utilities.pp.f90, variable=p,
line=291> : ATOMS_INPUT::READ_ATOMS_INPUT [{atoms_input.pp.f90} {99,14}]
=> MEMORY_UTILITIES::REALLOCATE_I1 [{memory_utilities.pp.f90} {265,14}]

MEMORY LEAK! malloc size <file=memory_utilities.pp.f90, variable=p,
line=704> : BASIS_SET_TYPES::READ_GTO_BASIS_SET [{basis_set_types.pp.f90}
{800,14}]   => MEMORY_UTILITIES::REALLOCATE_R3 [{memory_utilities.pp.f90}
{672,14}]

MEMORY LEAK! malloc size <file=qs_neighbor_lists.pp.f90,
variable=aux_present, line=335> : QS_ENERGY::QS_ENERGIES [{qs_energy.pp.f90}
{103,14}]   => QS_NEIGHBOR_LISTS::BUILD_QS_NEIGHBOR_LISTS
[{qs_neighbor_lists.pp.f90} {172,14}]

MEMORY LEAK! malloc size <file=realspace_grid_types.pp.f90, variable=bounds
, line=1136> : REALSPACE_GRID_TYPES::RS_PW_TRANSFER
[{realspace_grid_types.pp.f90} {550,14}]   =>
REALSPACE_GRID_TYPES::RS_PW_TRANSFER_DISTRIBUTED
[{realspace_grid_types.pp.f90} {749,14}]

MEMORY LEAK! malloc size <file=realspace_grid_types.pp.f90, variable=bounds
, line=956> : REALSPACE_GRID_TYPES::RS_PW_TRANSFER
[{realspace_grid_types.pp.f90} {550,14}]   =>
REALSPACE_GRID_TYPES::RS_PW_TRANSFER_DISTRIBUTED
[{realspace_grid_types.pp.f90} {749,14}]

MEMORY LEAK! malloc size <file=reference_manager.pp.f90, variable=indx,
line=210> : ENVIRONMENT::CP2K_FINALIZE [{environment.pp.f90} {764,14}]   =>
REFERENCE_MANAGER::PRINT_ALL_REFERENCES [{reference_manager.pp.f90}
{190,14}]

MEMORY LEAK! malloc size <file=reference_manager.pp.f90, variable=irank,
line=209> : ENVIRONMENT::CP2K_FINALIZE [{environment.pp.f90} {764,14}]   =>
REFERENCE_MANAGER::PRINT_ALL_REFERENCES [{reference_manager.pp.f90}
{190,14}]

MEMORY LEAK! malloc size <file=reference_manager.pp.f90, variable=ival,
line=208> : ENVIRONMENT::CP2K_FINALIZE [{environment.pp.f90} {764,14}]   =>
REFERENCE_MANAGER::PRINT_ALL_REFERENCES [{reference_manager.pp.f90}
{190,14}]

MEMORY LEAK! malloc size <file=topology_generate_util.pp.f90,
variable=h_list, line=519> : TOPOLOGY::CONNECTIVITY_CONTROL [{
topology.pp.f90} {312,14}]   =>
TOPOLOGY_GENERATE_UTIL::TOPOLOGY_GENERATE_BOND
[{topology_generate_util.pp.f90} {437,14}]

On Tue, Mar 11, 2008 at 5:18 PM, Matt W <MattWa... at gmail.com> wrote:

>
> No, thankfully it's not related.  Looks like another overflow
> though...thanks for pushing things!
>
> Matt
>
> On Mar 11, 9:03 pm, "Nichols A. Romero" <naro... at gmail.com> wrote:
> > Guys,
> >
> > This might be related.
> >
> > I just tried H2O-8192.inp on 512 & 1024 cores and I received the error
> > below.
> >
> > BTW, I don't have this problem with the H2O-4096.inp
> >
> > *
> >  *** ERROR in distribute_molecules_2d (MODULE distribution_methods)  ***
> >  *
> >
> >  *** The memory allocation for the data object <cost_ele_pair> failed.
> The
> > ***
> >  *** requested memory size is -1835008 Kbytes
> > ***
> >
> >  *** Program stopped at line number 570 of MODULE distribution_methods
>  ***
> >
> >  *
> >  *** ERROR in distribute_molecules_2d (MODULE distribution_methods)  ***
> >  *
> >
> >  *** The memory allocation for the data object <cost_ele_pair> failed.
> The
> > ***
> >  *** requested memory size is -1835008 Kbytes
> > ***
> >
> > On Tue, Mar 11, 2008 at 10:14 AM, Nichols A. Romero <naro... at gmail.com>
> > wrote:
> >
> >
> >
> > > So can I. I am running that and some larger systems.
> >
> > > Many thanks to Matt!
> >
> > > On 3/11/08, Teodoro Laino <teodor... at gmail.com> wrote:
> >
> > > > I can confirm that with this bug-fix H2O-2048 is running nicely.
> >
> > > > teo
> >
> > > >  On 11 Mar 2008, at 12:09, Matt W wrote:
> >
> > > >  (not well tested though).
> >
> > > --
> > > Nichols A. Romero, Ph.D.
> > > DoD User Productivity Enhancement and Technology Transfer (PET) Group
> > > High Performance Technologies, Inc.
> > > Reston, VA
> > > 443-567-8328 (C)
> > > 410-278-2692 (O)
> >
> > --
> > Nichols A. Romero, Ph.D.
> > DoD User Productivity Enhancement and Technology Transfer (PET) Group
> > High Performance Technologies, Inc.
> > Reston, VA
> > 443-567-8328 (C)
> > 410-278-2692 (O)
> >
>


-- 
Nichols A. Romero, Ph.D.
DoD User Productivity Enhancement and Technology Transfer (PET) Group
High Performance Technologies, Inc.
Reston, VA
443-567-8328 (C)
410-278-2692 (O)
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