In this contribution we first discuss various numerical strategies to compute the polarization energy and associated forces in the context of the point dipole approximation (including damping) used in polarizable molecular dynamics (MD). We show that the newly implemented Jacobi algorithm coupled with the Direct Inversion in the Iterative Subspace (JI/DIIS) provides reliable stability/convergence as it is suitable for massively parallel implementations. The lower requirements in terms of processes communications make JI/DIIS the method of choice for MPI and hybrid OpenMP/MPI paradigms for real life tests. Furthermore, using a predictor step as a guess along a molecular dynamics simulation provides another inexpensive, yet very effective, form of convergence acceleration. Overall, two to three orders of magnitude in time can be gained compared to the initial single node approach. Based on such improvements, two strategies are then discussed for polarizable simulations. The first concerns a direct space approach implementation [1] that is intended for a polarizable-MD coupling (Lipparini et al., 2014, submitting) with the newly developed dd-COSMO approach [2] as the second concerns improvements for periodic boundary conditions simulations that use polarizable Particle-Mesh Ewald algorithms (Lagard�re et al., 2014, submitting). Such speedups trace a new route for the high performance implementation of polarizable molecular dynamics and therefore extends the applicability of the technique as it will facilitate future multiscale QM/MM/continuum computations.1)      Scalable evaluation of the polarization energy and associated forces in polarizable molecular dynamics: I. towards massively parallel direct space computations. F. Lipparini, L. Lagardere, B. Stamm, E. Cances, M. Schnieders, P. Y. Ren, Y. Maday, J.-P. Piquemal, J. Chem. Theory. Comput., 2014 , online ,DOI: 10.1021/ct401096t2)      Quantum Calculations in Solution for Large to Very Large Molecules: a New Linear Scaling QM/Continuum Approach. F. Lipparini, L. Lagardere, G. Scalmani, B. Stamm, E. Cances, Y. Maday, J.-P. Piquemal, M. Frisch, B. Mennucci, J. Phys. Chem. Lett, 2014 , 5, 953-958; DOI: 10.1021/jz5002506

Scalable strategies for polarizable molecular dynamics simulations

248th National Meeting (2014)

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