Subject: SPEC/HPSC meeting

From: "Michael W. Berry" <[email-masked]>
Date: Fri, 07 Oct 1994 14:44:23 -0400

Sorry this is abit late.  The compact applications
subcommittee may find some of the information I
collected at a recent SPEC/HPSC meeting useful.
Regards,
Mike

------------------------------------------------------------------
Notes from the SPEC/HPSC meeting on Wed. Sept. 28 at
AT&T (Napierville, IL)
------------------------------------------------------------------
At 9:00am, I gave a 30-minute report of Parkbench activities.
There were a few questions on the availability of codes and
selected problem sizes.  The URL's for PDS and the Parkbench
Home Page were given to the attendees and Larry Gray from
HP asked if vendors could supply reports to go along with the
SPEC results -- I indicated "yes" of course and that UT
could take care of any necessary HTML conversion.

At 9:30am, Ken Koch from Los Alamos discussed benchmarking
efforts at LANL.  He mentioned 8 application codes as well as
a few kernel codes that they are working on.  Most of the application
codes arise from CFD and are described below.  The SWEEP3D
code may be of interest to Compact Applications Subcommittee.

EULER [3-D Multi-material hydro code, large grain computation,
written for CM-2 and ported to CM-5, working on a MP-version,
available versions: CMF,CF77/CF90]

MCNP [3-D Monte Carlo transport, huge verification suite with
2 performance ranges, old code started in 70's, Fortran-77 but
PVM version for clusters available, versions: F77/PVM,CF77/AT, 
F77/MPI]

Note: AT = autotasked.

SWEEP3D [3-D S_N Transport, compact representation, recursive
in space, local node indirection, fully instrumented, 4 datasets
available, only about 1K lines, regular distributed in 2-D,
fine grain computation, data parallel on CM-5, versions: CMF,
CF77/AT,F77/PVM]

NIKE [Tetrahedral-mesh S_N Transport, unstructured mesh,
only available in CMF]

AMR [AMR by patches, uses adaptive refinement, special array
class library, deferred scheduling of operations, versions: CMF,
C++/P++]

PUEBLO [Gamma-law Hydro code, originally given to Perfect
Benchmarks, old code, versions: F77,CF77/AT,CMF]

Note: Regular mesh CFD codes are EULER, MCNP, and SWEEP3D.

POP [Parallel Ocean code, part of CHAMMP, restricted access,
versions: F77/DPEAC/CMMD, F77/PVM/MPI/NXLIB/SHMEM, CMF/DPEAC]

SPASM [Molecular Dynamics, restricted access, Gordon Bell
winner, versions: C/DPEAC/CMMD, C/SHMEM]

At 10:30am, a general discussion of SPEC policies took place.
SPEC confidentiality of results was mentioned.  After results
are submitted to NCGA, an editor reviews them and passes them
on to review committee before they are published in the SPEC
newsletter.  HPSC benchmarks are only used for code selection
at this time and are not considered for public knowledge.  
Dave Kuck proposed that a formal statement of confidentiality
be drafted and Fiona Sim from IBM helped construct the
statement with help from the attendees.

An issue of file/makefile structure for benchmarks came up 
during the meeting and it seemed clear to me that SPEC has
a formal layout of how directories for each SPEC code should
be designed.  Parkbench and SPEC/HPSC could both benefit
from this structure perhaps.

At 11:30am, Sia Hassanzadeh (Sun) began the discussion on
benchmark code status.  He showed performance results for
the ARCO benchmark on SPARCstations and results for the
NEC SX-3/44R (1-4 CPU's) were also provided.  On a
SPARCstation 10 (50 MHz), the small dataset took only 14
minutes while the large dataset required over 2 hours.
The NEC machine appeared to scale well with the following
results on the large dataset:

1CPU - 1,104 seconds
2CPU -   560 seconds
4CPU -   330 seconds  (provided by Dennis Ellis, NEC)

The codes in the ARCO suite are currently in single precision
and the verification is done via checksums and graphics.
The codes are now written using PVM and an interesting comparison
could be made running with and without SHMEM. 

After a lunch break, Fiona Sim reviewed the computational
chemistry benchmark codes considered thus far. She mentioned
both GAMESS (Iowa State, Mark Gordon and Mike Schmidt) which
is Ab Initio Quantum Chemistry and AMBER (UCSF) which is
a molecular modeling code.

SPEC/HPSC has obtained a reduced version of GAMESS (full version
distributed by ISU) which has the computational flow: integrals+
SCF+gradients.  Fiona mentioned that this code can manage the
integrals in two ways:

1) Traditional I/O in which the integrals are recomputed, or
2) "Direct I/O" -- integrals previously computed are read from disk.

There is no baseline version for GAMESS.  IBM has reduced the code
down to 110,000 lines and installed a makefile as an alternative to
the many scripts normally used.  The serial version had message-passing
calls so stubs are used to resolve undefined references.  The parallel
version has embedded message passing based on "tcgmsg".
Note that "tcgtopvm3.f" program is available to convert tcgmsg to
pvm3 (written by IBM).

Some of the problems with GAMESS include: dynamic memory allocation
using LOC and MEMGET; the dgemm subroutine was missing from blas.f;
written in double precision; size of integers could be reduced.

Benchmarks on the for GAMESS are listed below for 1-32 processors
of the IBM SP/1 (1 proc is RS/6000-370):

15 minutes  small problem
23   hours  large problem (1  proc)
 1   hour   large problem (32 proc) -- only needed 16 megabytes

Regarding AMBER (by P. Kollman), a scaled version obtained and should
be ready for testing sometime this month. 

Another CFD benchmark code was presented by Sharad Galvali at
Fujitsu.  He discussed LANS3D which is absed on an LU-ADI algorithm
by Obayashi et al; it is a finite differencing code which is
first order implicit in time and 2nd order in space.  The comprises
3,000 lines for Fortran-77 and is well documented.  It can be
used for Navier-Stokes problems and a parallel version is expected
in 1995.  For a medium gird (128,975 grid points) of a Delta Wing
the code ran in 2,700 seconds on a Fujitsu VPX 240 (4,000 iterations).
Runs on a larger grid (853,349 grid points) is anticipated.
------------------------------------------------------------------
The meeting continued passed 3:30pm but I left to catch my plane.
------------------------------------------------------------------

-----------------------------------------------------
Michael W. Berry                           |\---/| \\   
Ayres Hall 114                             (.o o.) //  
Department of Computer Science             -=~+~=-//  
Knoxville, TN  37996-1301                oO(     )Oo  
[email-masked]                         (_)\ | /(_) 
OFF:(615) 974-3838  FAX:(615) 974-4404      OoooO   
URL:http://www.netlib.org/utk/people/MichaelBerry.html
------------------------------------------------------