nekton Argonne Navier Stokes using spectral element method Navier Stokes using spectral element method Paul Fisher Very good scaling to full rack. Single proc performance of mat-mat product is not as good as e.g. power3. Double-hummer helps little. Lots of work trying to optimize mxm. POP Los Alamos Oceanography primitive equations on sphere -- hydrostatic, Boussinesq Ray Loy Some large scaling tests vs. X1 with promising results. Little single proc analysis. QMC Argonne Nuclear Physics Nuclear binding energy using Monte Carlo Steve Pieper Significant science results. Extensive performance tests. Good scalability as expected for typical problems. Larger nucleus runs now possible (using -qnosave). Single proc performance adequate modulo double-hummer (not being used). Columbus Ohio State University Quantum Chemistry ab-initio electronic structure (many techniques) Ron Sheperd Not yet ported. Requires Global Arrays (GA) Library Pneo UC/Argonne Neuroscience Hodgkin-Huxley Model Mark Hereld Many tests run using full machine. Still many optimizations to try. No clear story on performance as of yet. Flash UC/Argonne astrophysics Incompressible hydro, nuclear reactions, EOS, MHD, etc. Katherine Riley Perfect weak scaling for pure hydro. Multigrid tests pending mpiBlast Los Alamos Molecular Biology database search and match Carlos Sosa Serial part ported, parallel part still pending. Carlos Sosa from IBM has taken the lead on this QCD Argonne Sub-nuclear physics Lattice QCD (conjugate gradient to invert Dirac) Don Sinclair Very poor single proc performance reported (no use of double hummer, not clear what else). PI has put further testing on hold. Discussion Nimrod Wisconsin, Gen Atomics, CU-Boulder, UCLA Fusion Non-ideal MHD with rotation (finite element) Dinesh Kaushik Full machine tests run, awaiting analysis. Gyro General Atomics Fusion Eulerian gyrokinetic-Maxwell solver Boyana Norris Ported, small tests run, trying to scale beyond 128 DL_POLY Daresbury Lab Nano-chemistry Molecular dynamics package with provisions for periodic boundary conditions suitable for slabs and solids. Peter Zapol Super-linear (very good) scaling up to 32 procs ASH CU-Boulder Solar Phyiscs Spherical harmonic anelasic solver Juri Toomre Port still pending QGMG CU-Boulder Oceanography Forced quasi-geostrophic turbulence in bounded domain using multigrid Andrew Siegel ort being prepared (pvm->mpi) Petsc FUN3D Argonne/Goddard General CFD Unstructured N-S solver (compressible | incompressible) Dinesh Kaushik Full machine tests with good results Amber Scripps Computational Biology molecular mechanical force fields Pratul Argawal Compiled and ran on small proc configurations. vn mode looks promising GTC PPPL Plasma Physics gyrokinetic torioidal, particle-in-cell Stephane Ethier scaled to full machine with good success. submitted full report after workshop NEMO_3D Raytheon Nanoelectronic Modelling Still trying to build LSMS ORNL LSMS Electronic Structure Interactions between electrons and atoms in magnetic materials Don Nicholson Compiled and ran easily. Code gets almost perfect weak scaling. Virtual node gives 1.5 to 1.9x speedup depending on time spent in zgemm. I'm still working on timing with different options MDCASK LLNL Molecular Dynamics Eqn of Motion with 4th-order Pred-Cor Compiled and ran very easily. Spent quite a lot of time exploring env settings, processor mapping, compile flags and so on BOB NCAR Climate Shallow Water Equations had to hack namelist real(5,*) - processor performance is not so great, but working on it! communications works BGC5.0 NCAR Biogeochemistry ported, ran, verified solution. Larger runs pending QCD MIT Particle Physics Requires lower-level messaging than MPI. Came to collect info. Were able to compile most samples and interfaces PPanel Fluid Dynamics Boundary Element Method Requires PESSL/Scalapack. Had to serialize this portion at workshop. Got working and scaled linearly HOMME NCAR Climate high-order methods Richard Loft compiled, not running correctly yet FDTD Nanophotonics Nanoscience Finite Difference Time Domain Ran on full machine. Very good scaling PSTWSM ORNL Climate Pat Worley built. investigating runtime errors Ludwig Lorna Smith document in preparation LAMMP Lorna Smith document in preparation OCCAM Lorna Smith document in preparation CASTEP --- Lorna Smith document in preparation