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quantum_espresso [2020/12/28 23:07] root |
quantum_espresso [2022/06/20 18:40] root |
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< | < | ||
module load intel/ | module load intel/ | ||
- | MKL_NUM_THREADS=# | + | MKL_NUM_THREADS=# |
- | / | + | |
</ | </ | ||
Line 105: | Line 104: | ||
32 6130 | 32 6130 | ||
32 6130 | 32 6130 | ||
+ | 32 6130 | ||
48 7402 | 48 7402 | ||
48 7402 | 48 7402 | ||
Line 110: | Line 110: | ||
</ | </ | ||
- | * using a better optimized version for more modern machines, which helps very little. | + | * using a better optimized version for more modern machines, which doesn' |
- | ** tested for mpi threads=number of hardware threads, which is negative for performance vs. number of physical cores. | + | ** tested for number of hardware threads, which is negative for performance vs. number of physical cores |
+ | |||
+ | *** 6.5 version. | ||
Install script | Install script | ||
< | < | ||
OMP=" | OMP=" | ||
+ | VERSION=6.6 | ||
./ | ./ | ||
SCALAPACK_LIBS=" | SCALAPACK_LIBS=" | ||
Line 125: | Line 128: | ||
-assume byterecl -I$MKLROOT/ | -assume byterecl -I$MKLROOT/ | ||
CFLAGS=" | CFLAGS=" | ||
- | --with-hdf5=/ | + | --with-hdf5=/ |
- | --prefix=/ | + | --enable-parallel $OMP --prefix=/ |
</ | </ | ||
+ | ==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 (other older platforms such as E5 condo nodes won't run AVX512 codes and would probably benefit from their own version). | ||
+ | The usually zero-wait Trestles system has relatively good performance on QE if shared memory (64 GB) allows (relatively meaning ~1/2 of Pinnacle I performance when for some programs it is ~1/5) |