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Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics
projects addressing important and potentially high impact questions that would be most advanced by receiving time on this specialized machine.
The Anton RFP and a review guidance document listed criteria against which the committee was requested to evaluate proposals, including:
Scientific Merit, including potential to advance understanding of an important problem or question in the field; potential for breakthrough science resulting in new discoveries and understanding; impact that successful completion of the proposed research would have on the knowledge, methods, and current barriers in the field; and a scientifically and technologically feasible project with clear, well-developed, and appropriate goals, objectives, and approach to the proposed studies.
Justification for Requested Time Allocation, including a clear and well-justified need for multi-microsecond simulation time and a clear and convincing justification that the length and number of proposed simulation runs and node-hours requested are necessary and sufficient to achieve the scientific objectives.
Investigator Qualifications, including appropriate experience and training to successfully conduct the proposed studies, evidence of knowledge and prior experience with molecular simulations, and past publications.
As described in the RFP, staff at PSC provided an initial review of proposal submissions for completeness and to determine whether they met technical requirements for simulation on Anton. A PSC staff member was also present as an observer during the review committee discussions in the event that additional technical specification questions arose.
D.E. Shaw Research and Pittsburgh Supercomputing Center will make time on Anton available in two phases. During the first six months, 15 proposals will receive allocations of 100,000 node-hours each and during the second six months, approximately 30 proposals will receive allocations of 50,000 node-hours each. The committee was asked to identify the proposals which best met the selection criteria to receive simulation time on Anton for each of these two phases. The committee’s judgments are based on a determination of which proposals best met or exceeded the selection criteria described above and on the estimates of required simulation time provided by the applicants.
In assembling the committee and conducting the review, the National Research Council sought to balance the need to include committee members with specialized expertise in the subfields of biomolecular MD (in order to evaluate the technical details of proposals), the desire of D.E. Shaw Research and the National Resource for Biomedical Supercomputing at the Pittsburgh Supercomputing Center (PSC) to allow members of the review committee to take advantage of the specialized opportunity provided by Anton and to submit proposals if they chose, and the need for a review process that was fair and credible. The following process was used to address these sometimes conflicting goals:
Committee members were allowed to submit proposals1;
Three members of the committee submitted proposals as either Principal Investigators or affiliated faculty: Carol Post was the PI for proposal PSCA00077P, Klaus Schulten was the PI for proposal PSCA00024P, and David Beveridge was a member of the ABC Consortium that submitted proposal PSCA00033P (PI: Thomas Cheatham).