Hi Amberites.
For those of you where Santa's budget is no issue I've finally gotten hold of some H100 GPUs and managed to get AMBER up and running. I've included benchmarks below alongside numbers for 4090, 3090 and A100.
TLDNR: The 4090 (MSRP $1,599) consistently beats the H100 (MSRP ~$20,000) by around 20% - so the advice for running AMBER is the same as it has been since the birth of AMBER on GPUs - save your money and get 12 RTX4090s instead of a single H100.
System spec.
2 x AMD EPYC 7513 CPU
1 x H100 GPU
CUDA 11.8.89
Driver 520.61.07
Amber 22 + AmberTools 22 with updates as of Dec 2nd 2022
JAC_PRODUCTION_NVE - 23,558 atoms PME 4fs
-----------------------------------------
1 x H100 GPU: | ns/day = 1479.32
1 x 4090 GPU: | ns/day = 1638.75
1 x 3090 GPU: | ns/day = 1196.50
1 x A100 GPU: | ns/day = 1199.22
JAC_PRODUCTION_NPT - 23,558 atoms PME 4fs
-----------------------------------------
1 x H100 GPU: | ns/day = 1424.90
1 x 4090 GPU: | ns/day = 1618.45
1 x 3090 GPU: | ns/day = 1157.76
1 x A100 GPU: | ns/day = 1194.50
JAC_PRODUCTION_NVE - 23,558 atoms PME 2fs
-----------------------------------------
1 x H100 GPU: | ns/day = 779.95
1 x 4090 GPU: | ns/day = 883.23
1 x 3090 GPU: | ns/day = 632.19
1 x A100 GPU: | ns/day = 611.08
JAC_PRODUCTION_NPT - 23,558 atoms PME 2fs
-----------------------------------------
1 x H100 GPU: | ns/day = 741.10
1 x 4090 GPU: | ns/day = 842.69
1 x 3090 GPU: | ns/day = 595.28
1 x A100 GPU: | ns/day = 610.09
FACTOR_IX_PRODUCTION_NVE - 90,906 atoms PME
-------------------------------------------
1 x H100 GPU: | ns/day = 389.18
1 x 4090 GPU: | ns/day = 466.44
1 x 3090 GPU: | ns/day = 264.78
1 x A100 GPU: | ns/day = 271.36
FACTOR_IX_PRODUCTION_NPT - 90,906 atoms PME
-------------------------------------------
1 x H100 GPU: | ns/day = 357.88
1 x 4090 GPU: | ns/day = 433.24
1 x 3090 GPU: | ns/day = 248.65
1 x A100 GPU: | ns/day = 252.87
CELLULOSE_PRODUCTION_NVE - 408,609 atoms PME
--------------------------------------------
1 x H100 GPU: | ns/day = 119.27
1 x 4090 GPU: | ns/day = 129.63
1 x 3090 GPU: | ns/day = 63.23
1 x A100 GPU: | ns/day = 85.23
CELLULOSE_PRODUCTION_NPT - 408,609 atoms PME
--------------------------------------------
1 x H100 GPU: | ns/day = 108.91
1 x 4090 GPU: | ns/day = 119.04
1 x 3090 GPU: | ns/day = 58.30
1 x A100 GPU: | ns/day = 77.98
STMV_PRODUCTION_NPT - 1,067,095 atoms PME
-----------------------------------------
1 x H100 GPU: | ns/day = 70.15
1 x 4090 GPU: | ns/day = 78.90
1 x 3090 GPU: | ns/day = 38.65
1 x A100 GPU: | ns/day = 52.02
TRPCAGE_PRODUCTION - 304 atoms GB
---------------------------------
1 x H100 GPU: | ns/day = 1413.28
1 x 4090 GPU: | ns/day = 1482.22
1 x 3090 GPU: | ns/day = 1225.53
1 x A100 GPU: | ns/day = 1040.61
MYOGLOBIN_PRODUCTION - 2,492 atoms GB
-------------------------------------
1 x H100 GPU: | ns/day = 1094.48
1 x 4090 GPU: | ns/day = 929.62
1 x 3090 GPU: | ns/day = 621.73
1 x A100 GPU: | ns/day = 661.22
NUCLEOSOME_PRODUCTION - 25,095 atoms GB
---------------------------------------
1 x H100 GPU: | ns/day = 37.68
1 x 4090 GPU: | ns/day = 36.90
1 x 3090 GPU: | ns/day = 21.08
1 x A100 GPU: | ns/day = 29.66
All the best
Ross
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Received on Sat Dec 03 2022 - 06:00:02 PST
