problem with Installation of OpenMM 7.3.1 with Cuda 9.2 and 10.0 for heterogeneous cluster
Posted: Fri May 17, 2019 8:37 pm
Hello,
I would like to get any comments to solve following problem:
My cluster (intel x86_64 linux) had GTX 1080 Ti nodes, but currently I added a new node with RTX 2070 cards.
The cluster has installed OpenMM with CUDA 9.2 (using) and I was going to install a new OpenMM with CUDA 10.0 using
However, I got the problem when I run '',
and the message is:
As for first trial to solve, I thought it may be related with wrong path of cuda libraries,
and I checked the linking library path like this:
my CUDA 10.0 library locates in /usr/local/cuda-10.0 and CUDA 9.2 library locates in /usr/local/cuda and /usr/local/cuda-9.2.
I am not sure about /lib64 (does it matter for this problem?)
As for libOpenMMCudaCompiler.so, it also seems to be okay:
I would be glad to have any comments about what I need to check and where can I do better.
I would like to get any comments to solve following problem:
My cluster (intel x86_64 linux) had GTX 1080 Ti nodes, but currently I added a new node with RTX 2070 cards.
The cluster has installed OpenMM with CUDA 9.2 (using
Code: Select all
conda install -c omnia/label/cuda92 -c conda-forge openmm
Code: Select all
conda install -c omnia/label/cuda100 -c conda-forge openmm
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python -m simtk.testInstallation
and the message is:
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There are 4 Platforms available:
1 Reference - Successfully computed forces
2 CPU - Successfully computed forces
3 CUDA - Error computing forces with CUDA platform
4 OpenCL - Successfully computed forces
CUDA platform error: Error launching CUDA compiler: 256
nvcc fatal : Value 'sm_75' is not defined for option 'gpu-architecture'
Median difference in forces between platforms:
Reference vs. CPU: 6.30224e-06
Reference vs. OpenCL: 6.75426e-06
CPU vs. OpenCL: 8.12575e-07
and I checked the linking library path like this:
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(openmm_cuda10_env) htjung@compute-0-3:~>ldd ~/miniconda3_cuda10/envs/openmm_cuda10_env/lib/plugins/libOpenMMCUDA.so
linux-vdso.so.1 => (0x00007ffff79ec000)
librt.so.1 => /lib64/librt.so.1 (0x00002b28ecabe000)
libOpenMM.so => /home/htjung/miniconda3_cuda10/envs/openmm_cuda10_env/lib/plugins/../libOpenMM.so (0x00002b28eccc6000)
libcuda.so.1 => /lib64/libcuda.so.1 (0x00002b28ed20b000)
libcufft.so.10.0 => /usr/local/cuda-10.0/lib64/libcufft.so.10.0 (0x00002b28ee380000)
libpthread.so.0 => /lib64/libpthread.so.0 (0x00002b28f4834000)
libdl.so.2 => /lib64/libdl.so.2 (0x00002b28f4a50000)
libstdc++.so.6 => /home/htjung/miniconda3_cuda10/envs/openmm_cuda10_env/lib/plugins/../libstdc++.so.6 (0x00002b28ec458000)
libm.so.6 => /lib64/libm.so.6 (0x00002b28f4c54000)
libgcc_s.so.1 => /home/htjung/miniconda3_cuda10/envs/openmm_cuda10_env/lib/plugins/../libgcc_s.so.1 (0x00002b28ec59a000)
libc.so.6 => /lib64/libc.so.6 (0x00002b28f4f56000)
libnvidia-fatbinaryloader.so.418.74 => /lib64/libnvidia-fatbinaryloader.so.418.74 (0x00002b28f5323000)
/lib64/ld-linux-x86-64.so.2 (0x00002b28ec422000)
I am not sure about /lib64 (does it matter for this problem?)
As for libOpenMMCudaCompiler.so, it also seems to be okay:
Code: Select all
(openmm_cuda10_env) htjung@compute-0-3:~>ldd ~/miniconda3_cuda10/envs/openmm_cuda10_env/lib/plugins/libOpenMMCudaCompiler.so
linux-vdso.so.1 => (0x00007ffc63977000)
librt.so.1 => /lib64/librt.so.1 (0x00002b61ef483000)
libnvrtc.so.10.0 => /usr/local/cuda-10.0/lib64/libnvrtc.so.10.0 (0x00002b61ef68b000)
libOpenMMCUDA.so => not found
libOpenMM.so => /home/htjung/miniconda3_cuda10/envs/openmm_cuda10_env/lib/plugins/../libOpenMM.so (0x00002b61f0ca7000)
libdl.so.2 => /lib64/libdl.so.2 (0x00002b61f11ec000)
libcuda.so.1 => /lib64/libcuda.so.1 (0x00002b61f13f0000)
libcufft.so.10.0 => /usr/local/cuda-10.0/lib64/libcufft.so.10.0 (0x00002b61f2565000)
libpthread.so.0 => /lib64/libpthread.so.0 (0x00002b61f8a19000)
libstdc++.so.6 => /home/htjung/miniconda3_cuda10/envs/openmm_cuda10_env/lib/plugins/../libstdc++.so.6 (0x00002b61ef08e000)
libm.so.6 => /lib64/libm.so.6 (0x00002b61f8c35000)
libgcc_s.so.1 => /home/htjung/miniconda3_cuda10/envs/openmm_cuda10_env/lib/plugins/../libgcc_s.so.1 (0x00002b61ef1d0000)
libc.so.6 => /lib64/libc.so.6 (0x00002b61f8f37000)
/lib64/ld-linux-x86-64.so.2 (0x00002b61ef057000)
libnvidia-fatbinaryloader.so.418.74 => /lib64/libnvidia-fatbinaryloader.so.418.74 (0x00002b61f9304000)