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Performance

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