Dear All,
I have a problem with amber20 with CUDA11.1, when I used Nvidia 3080 GPU card.
The error message is “cudaMemcpyToSymbol: SetSim copy to cSim failed invalid device symbol”, maybe connected to http://archive.ambermd.org/202012/0096.html
I think there is a potential problem in the configure2 file, like my case.
For details:
1. I have updated to the newest version including update.8 and update.12 for Amber20 and Ambertool20, respectively.
2. I used the legacy way to install. Because the error of “unsupported cuda 11.1”, solved by: http://archive.ambermd.org/202011/0157.html
3. After installation, I used the same executable file:pmemd.cuda but different machine for my test.
4. The test file is already equilibrated, I originally wanted to run the production step for efficiency comparison.
5. Thus, It is a repeated calculation but with different ig value.
CUDA 11.1 + Nvidia 3080 calculation failed, with above error message.
CUDA 11.1 + Nvidia 2080Ti OK
CUDA 10.1 + Nvidia 2080Ti OK
Solution:
The modification in step2 is not enough. Because the gencode is only support to sm75.
While The 3080 card requires sm86.
So, I added two lines, highlighted as red as below.
Original:
if [ "$cudaversion" = "11.0"]; then
# Implement the standard, not warp synchronous, compilation
sm75flags='-gencode arch=compute_75,code=sm_75'
sm70flags='-gencode arch=compute_70,code=sm_70'
echo "CUDA Version $cudaversion detected"
echo "Configuring for SM5.0, SM5.2, SM5.3, SM6.0, SM6.1, SM7.0, SM7.5 and SM8.0"
nvccflags="$sm50flags $sm52flags $sm53flags $sm60flags $sm61flags $sm70flags $sm75flags $sm80flags $sm86flags -Wno-deprecated-declarations"
changed to:
if [ "$cudaversion" = "11.0" -o "$cudaversion" = "11.1" ]; then
# Implement the standard, not warp synchronous, compilation
sm86flags='-gencode arch=compute_86,code=sm_86'
sm80flags='-gencode arch=compute_80,code=sm_80'
sm75flags='-gencode arch=compute_75,code=sm_75'
sm70flags='-gencode arch=compute_70,code=sm_70'
echo "CUDA Version $cudaversion detected"
echo "Configuring for SM5.0, SM5.2, SM5.3, SM6.0, SM6.1, SM7.0, SM7.5 and SM8.0"
nvccflags="$sm50flags $sm52flags $sm53flags $sm60flags $sm61flags $sm70flags $sm75flags $sm80flags $sm86flags -Wno-deprecated-declarations"
After that, my calculation was terminated normally by CUDA 11.1 + Nvidia 3080.
I have not carefully tested other cases.
But I hope this would provide some hits for someone has similar problem.
Yours truly,
Kai
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Dec 31 2020 - 06:00:03 PST
