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quantum_espresso [2020/12/30 21:10] root |
quantum_espresso [2022/06/20 18:32] root |
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+ | ==Update 2022== | ||
+ | QE 6.8 are 7.1 installed with two versions compiled with the Intel compiler (" | ||
+ | " | ||
+ | " | ||
+ | Both use '' | ||
+ | The '' | ||
+ | The " | ||
+ | '' | ||
+ | For AMD, explicitly set after the module load: | ||
+ | < | ||
+ | export MKL_DEBUG_CPU_TYPE=0 | ||
+ | </ | ||
+ | |||
+ | A small pw.x input was used to allow some parameter sweeps. | ||
+ | < | ||
+ | Single Node Results | ||
+ | |||
+ | {OMP_NUM_THREADS=1|2} time mpirun -np {16|32|64} \ | ||
+ | / | ||
+ | -nk {1|4|8|16} <scf.in >log | ||
+ | |||
+ | System | ||
+ | |||
+ | Pinnacle I 32 Intel 6130 6.8 skylake | ||
+ | Pinnacle I 32 Intel 6130 6.8 skylake | ||
+ | Pinnacle I 32 Intel 6130 6.8 skylake | ||
+ | Pinnacle I 32 Intel 6130 6.8 skylake | ||
+ | |||
+ | Pinnacle I 32 Intel 6130 6.8 skylake | ||
+ | Pinnacle I 32 Intel 6130 6.8 bulldozer | ||
+ | |||
+ | Trestles | ||
+ | Trestles | ||
+ | Trestles | ||
+ | |||
+ | Pinnacle II 64 AMD 7543 6.8 bulldozer | ||
+ | Pinnacle II 64 AMD 7543 6.8 bulldozer | ||
+ | Pinnacle II 64 AMD 7543 6.8 bulldozer | ||
+ | Pinnacle II 64 AMD 7543 6.8 bulldozer | ||
+ | Pinnacle II 64 AMD 7543 7.1 bulldozer | ||
+ | </ | ||
+ | |||
+ | Conclusions for this sample program: | ||
+ | |||
+ | '' | ||
+ | |||
+ | QE 7.1 is slightly slower than 6.8 on Pinnacle I & II and slightly faster on Trestles. | ||
+ | |||
+ | '' | ||
+ | |||
+ | The bulldozer version runs on Intel but is significantly slower than the skylake version. | ||
+ | |||
+ | The uncrowded Trestles system has relatively good performance on QE if memory (64 GB) allows. |