Computational Chemistry on HPCx

Wednesday 30th November am
Not Scheduled (travel time)
Wednesday 30th November, pm
13.00-14.30	Introduction P. Sherwood (CCLRC Daresbury Laboratory) The HPCx System Parallel Algorithms for Computational Chemistry - General Principles.
14.30-15.30	Introductory Hands-On Session Checking Laptop setup Use of batch queues. Simple serial and parallel execution.
15.30-16.00	Coffee
16.00-18.00	NWChem E. Aprà (Pacific Northwest National Laboratory)

Thursday 1st December am
09.00-10.30	DL_POLY W. Smith, I.Todorov, I.J. Bush (CCLRC Daresbury Laboratory)
10.30-11.00	Coffee
11.00-12.30	CHARMM P. Sherwood (CCLRC Daresbury Laboratory)
12.30-13.30	Lunch
Thursday 1st December pm
13.30-15.00	GAMESS-UK M.F. Guest, H.J.J van Dam, J.M.H.Thomas (CCLRC Daresbury Laboratory)
15.00-15.30	Coffee
15.30-18.00	Hands-On Session
Friday 2nd December, am
09.00-12.30	NAMD J. Pikunic (University of Oxford) J. Hein (Edinburgh Parallel Computing Centre)
10.30-11.00	Coffee
11.00-12.30	Status of some other chemistry packages running on HPCx (Gaussian, AMBER, LAMMPS, Molpro, Molcas, ....) TBA
12.30-13.00	Lunch
Friday 2nd December, pm
Unscheduled for travel time, Room and HPCx access will be available for additional Hands-On work.

Notes

Coffee and Tea will be provided. Lunch is not provided but will be available at the Daresbury Canteen.