Dear Amber Community,
I recently installed Amber20/AmberTools21 on my system:
CentOS 7, 32 cpus, 1 Quadro RTX5000. (with cmake3, mpich3.3.2, CUDA 11.1)
I downloaded the AMBER 20 Benchmark Suite and ran a short test on JAC Production NPT 4fs (23,558 atoms) with pmemd.cuda.
The average speed is 28.54 ns/day, which is incredibly slow… I can’t even believe it… (from top, I can confirm pmemd.cuda was running)
I then installed and tested Amber20/AmberTools21 on another system:
Ubuntu, 4 A100SXM4, CUDA 11.1
Same tests on JAC Production NPT 4fs with pmemd.cuda.
The average speed is 1035 ns/day. Which is the expected performance.
Any ideas on why the RTX5000 performance is so poor….Could share a few bullet points that I should troubleshoot one by one?
Also, the RTX5000 temp is at 70C which is also a concern, because a normal temp should be at around 30C…
Any thought is appreciated! Thx!!
-Guqin
+-----------------------------------------------------------------------------+
| NVIDIA-SMI 455.23.05 Driver Version: 455.23.05 CUDA Version: 11.1 |
|-------------------------------+----------------------+----------------------+
| GPU Name Persistence-M| Bus-Id Disp.A | Volatile Uncorr. ECC |
| Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util Compute M. |
| | | MIG M. |
|===============================+======================+======================|
| 0 Quadro RTX 5000 Off | 00000000:73:00.0 Off | Off |
| 47% 71C P2 164W / 230W | 4530MiB / 16125MiB | 100% Default |
| | | N/A |
+-------------------------------+----------------------+----------------------+
+-----------------------------------------------------------------------------+
| Processes: |
| GPU GI CI PID Type Process name GPU Memory |
| ID ID Usage |
|=============================================================================|
| 0 N/A N/A 118393 C ...are/man/driver/nvidia-smi 4457MiB |
+-----------------------------------------------------------------------------+
+-----------------------------------------------------------------------------+
| NVIDIA-SMI 455.23.05 Driver Version: 455.23.05 CUDA Version: 11.1 |
|-------------------------------+----------------------+----------------------+
| GPU Name Persistence-M| Bus-Id Disp.A | Volatile Uncorr. ECC |
| Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util Compute M. |
| | | MIG M. |
|===============================+======================+======================|
| 0 A100-SXM4-80GB Off | 00000000:01:00.0 Off | 0 |
| N/A 30C P0 58W / 500W | 4MiB / 81251MiB | 0% Default |
| | | Disabled |
+-------------------------------+----------------------+----------------------+
| 1 A100-SXM4-80GB Off | 00000000:41:00.0 Off | 0 |
| N/A 29C P0 58W / 500W | 4MiB / 81251MiB | 0% Default |
| | | Disabled |
+-------------------------------+----------------------+----------------------+
| 2 A100-SXM4-80GB Off | 00000000:81:00.0 Off | 0 |
| N/A 30C P0 57W / 500W | 4MiB / 81251MiB | 0% Default |
| | | Disabled |
+-------------------------------+----------------------+----------------------+
| 3 A100-SXM4-80GB Off | 00000000:C1:00.0 Off | 0 |
| N/A 28C P0 60W / 500W | 4MiB / 81251MiB | 0% Default |
| | | Disabled |
+-------------------------------+----------------------+----------------------+
+-----------------------------------------------------------------------------+
| Processes: |
| GPU GI CI PID Type Process name GPU Memory |
| ID ID Usage |
|=============================================================================|
| 0 N/A N/A 3516 G /usr/lib/xorg/Xorg 4MiB |
| 1 N/A N/A 3516 G /usr/lib/xorg/Xorg 4MiB |
| 2 N/A N/A 3516 G /usr/lib/xorg/Xorg 4MiB |
| 3 N/A N/A 3516 G /usr/lib/xorg/Xorg 4MiB |
+-----------------------------------------------------------------------------+
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Received on Sun May 16 2021 - 19:00:02 PDT
