CHARMM Parallel Performance (using DOMDEC)
PC cluster, 32 nodes with Dual Intel E5-2690 CPUs (2.9 GHz, 8 cores), InfiniBand FDR
|
CPU cores
|
DHFR
(23,558 atoms)
|
ApoA1
(92,224 atoms)
|
STMV
(1,066,628 atoms)
|
|
16
|
16 ns/day
|
3.2 ns/day
|
0.22 ns/day
|
|
32
|
25 ns/day
|
5.8 ns/day
|
0.36 ns/day
|
|
64
|
37 ns/day
|
8.8 ns/day
|
0.52 ns/day
|
|
128
|
48 ns/day
|
13.8 ns/day
|
0.77 ns/day
|
|
256
|
-
|
16.5 ns/day
|
1.55 ns/day
|
|
512
|
-
|
-
|
2.18 ns/day
|
CHARMM GPU Performance (using openMM)
1 CPU core, NVIDIA GPU card, mixed precision, openMM 6.3.0, CUDA 7.0
|
GPU
|
DHFR
(23,558 atoms)
|
GlnBP
(61,153 atoms)
|
DMPG
(291,168)
|
EGFR
(465.399 atoms)
|
| GTX980 | 138 ns/day | 48 ns/day | 10.2 ns/day | 5.6 ns/day |
| GTX980 Ti | 166 ns/day | 70 ns/day | 11.8 ns/day | 6.4 ns/day |