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Commit f5f27d9d authored by Kurt A. O'Hearn's avatar Kurt A. O'Hearn
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PG-PuReMD: fix issue with post-processing step with QEq pseudo-charges (too... 

PG-PuReMD: fix issue with post-processing step with QEq pseudo-charges (too little storage in q array). Fix issue with device-wide CUB reductions and prefix sums reallocating device memory too frequently. Rework CUDA-aware MPI code to fix issues (still seeing out-of-memory errors on Ascent cluster at OLCF).
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