分子动力学基于OpenMP的并行优化#7500
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…build Parallelize NEP potential evaluation for ABACUS MD (Task 6): vendor NEP_CPU with thread-local force buffers for radial/angular/ZBL kernels, reuse ESolver cell/coord buffers, add USE_BUNDLED_NEP and nep_benchmark. Verified on NEP4 HfO2: dE=0, max_dF=0; ~2.1x speedup at 4 threads.
…yfish45/abacus-develop into feature
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主要改动
测试范围