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* MP2: Split mp2_ri_get_sizes * Split mp2_ri_create_group * MP2: Call mp2_ri_get_integ_group_size outside of the loops The determined parameters are only calculated once * Split mp2_ri_allocate * Check replication explicitly This step prepares larger replication group sizes for open shell systems * Move some deallocation outside of the loop * Move Postprocessing of Gamma_P_ia outside of the loop * Interchange loops * Move more routines outside of the loops * Carry out dereplication at the end * Collect bits of P_ab afterwards * Interchange order of case in open-shell systems * Carry out replication only once * Remove unused variable * Save a dereplication step in the open-shell case * Split two lines * Correctly determine an adequate integral replication size * Set lower limit to integration group size Reduces communication from replication * Extend open-shell MP2 to block sizes larger than one * Chose a more suitable block size than just 1 * Several fixes * Consider more memory * Fix open-shell systems * Allocate memory for exchange of Y_i_aP only once * Preallocate buffers instad of reallocating them Reduces the memoryfootprint because it takes some time for the operating system to know that freed memory is actually free. * Use the same block size everywhere * Allocate memory only if necessary * Make pointers contiguous * Use for MP2+ADMM and double hybrid tests an automatic block size * Further adjustment memory management * Improve description of group size and abort if it is not a divisor of the number of MPI ranks * Use one central buffer for recv and send operations * Use automatic block sizes with single-node benchmark * Minor adjustments to memory management * MP2: Use available buffer for nearly degenerate occ-occ pairs * Skip estimation of left computation time in MP2 for the very first step |
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| .. | ||
| bench_dftb.inp | ||
| dbcsr.inp | ||
| diag_cu72_broy.inp | ||
| diag_cu144_broy.inp | ||
| do_benchmark | ||
| GW_PBE_4benzene.inp | ||
| H2O-gga.inp | ||
| H2O-hyb.inp | ||
| README.md | ||
| RI-HFX_H2O-32.inp | ||
| RI-MP2_ammonia.inp | ||
Quickstep Single Node Regression Tests
The purpose of these tests is to give a quick idea of the performance of a system, when only a single node is available. The tests should run in < 5 minutes on a modern node, and require less than 16Gb of memory.