Category Archives: GPGPU

NAMD with PBS and Infiniband on NERSC Dirac

Overview NAMD simulates molecular motion, especially of large molecules so it’s often used to simulate molecular docking problems. One particularly interesting class of docking problem is the interaction of protein molecules with other molecules such as the cell membrane. The … Continue reading

Posted in Engage VO, GPGPU, High Throughput Computing (HTC), High Throughput Parallel Computing (HTPC), multicore, NAMD, OSG, Uncategorized | Leave a comment

Protected: Grayson – Science Workflow on the Hybrid Grid

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Posted in Compute Grids, condor, Engage VO, GPGPU, grid, High Throughput Computing (HTC), High Throughput Parallel Computing (HTPC), multicore, OSG, RENCI, Uncategorized | Tagged

DHFR @ OSG

Our first researcher using Amber PMEMD on the OSG reports molecular dynamics are four to eight times faster on the OSG than with the infrastructure she had access to previously. That’s for the all CPU version, i.e. without the Nvidia … Continue reading

Posted in Amber11, Amber9, Engage VO, GPGPU, High Throughput Computing (HTC), High Throughput Parallel Computing (HTPC), multicore, OSG, pmemd, RENCI, Uncategorized | Leave a comment

Amber11 – PMEMD for NVIDIA GPGPU

Molecular Dynamics Proteins are important and their structure complex.  And then they move. The way they move determines how organisms work … or fail. The shape of the protein determines its function so motion means its shape is in flux … Continue reading

Posted in Amber11, Compute Grids, Engage VO, GPGPU, High Throughput Computing (HTC), High Throughput Parallel Computing (HTPC), multicore, OSG, pmemd | Leave a comment