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An efficient MPI/OpenMP parallelization of the Hartree-Fock method for the second generation of Intel Xeon Phi processorдоклад на конференции
- Авторы: Vladimir Mironov, Yuri Alexeev, Gordon Mark S., Michael D'mello, Alexander Moskovsky, Kristopher Keipert
- Международная Конференция : SC17: International Conference for High Performance Computing, Networking, Storage and Analysis
- Даты проведения конференции: 12-17 ноября 2017
- Дата доклада: 15 ноября 2017
- Тип доклада: Устный
- Докладчик: Vladimir Mironov
- Место проведения: Denver, CO, United States
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Аннотация доклада:
Modern OpenMP threading techniques are used to convert the MPI-only Hartree-Fock code in the GAMESS program to a hybrid MPI/OpenMP algorithm. Two separate implementations that differ by the sharing or replication of key data structures among threads are considered, density and Fock matrices. All implementations are benchmarked on a super-computer of 3,000 Intel Xeon Phi processors. With 64 cores per processor, scaling numbers are reported on up to 192,000 cores. The hybrid MPI/OpenMP implementation reduces the memory footprint by approximately 200 times compared to the legacy code. The MPI/OpenMP code was shown to run up to six times faster than the original for a range of molecular system sizes.
- Добавил в систему: Миронов Владимир Андреевич