Looks like an acceptable argument to me. Recommend we add 150K. Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 5/8/17, 9:22 AM, "[email protected] on behalf of [email protected]" <[email protected] on behalf of [email protected]> wrote: Hello, A change in allocation has been requested: Requester: njackson (Nicholas Jackson) Project: zwitterion-brushes Title: Structural Changes in Zwitterionic Brushes Description: The computational model I will use for these simulations is atomistic molecular dynamics in the GROMACS package, which is compiled on Blues and utilizes MPI parallelization to accelerate the evaluation of the time-consuming kspace electrostatics calculations. GROMACS is the ideal software package for these calculations, as previous preliminary calculations of mine on atomistic polyelectrolytes on Blues exhibit a 10-fold increase in speed relative to the popular LAMMPS code for system sizes of ~100K atoms, achieving approximately 5ns/day for a given trajectory. System sizes will be approximately ~100K atoms. I will be running my simulation at 6 salt ion concentrations, and will need to simulate 30 ns of simulation time for each trajectory to capture the relevant relaxation processes. I intend for my simulations to occupy 5 nodes. I will be the sole project member. Current: undetermined amount Justification: Requested: 170000 A specific reason has been given: Previous hours were underutilized because our experimental collaborators suddenly notified us of the need to re-do their scattering data with a finer resolution technique (RSoXS) in order to confirm their results. Consequently, our hours were not used on the intensive all-atom study described above because of our lack of confidence in the experimental results, and the amount of input time required to run such simulations. However, in the past week, supportive RSoXS results have confirmed pre-existing neutron scattering results, and we have switched our model from an all-atom model to a more coarse-grained model. The simulation inputs are ready to run (check /lcrc/project/zwitterion-brushes/zwitter/*) at no-salt, varying monovalent salt, and varying trivalent salt conditions. An increase in hours beyond 5,000 would be greatly appreciated. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System _______________________________________________ allocations-admins mailing list [email protected] https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins