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Acellera / htmd

HTMD: Programming Environment for Molecular Discovery
https://software.acellera.com/docs/latest/htmd/index.html
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--gpu-architecture (-arch) issue #1020

Closed aa3025 closed 2 years ago

aa3025 commented 2 years ago

Hi, when acemd3 launched on NVidia A100 GPU:

ACEMD version 3.5.0

    Error compiling program: nvrtc: error: invalid value for --gpu-architecture (-arch)

environment:

[user@login01 miniconda3]$ conda list
# packages in environment at /home/a/user/miniconda3/envs/acemd_env:
#
# Name                    Version                   Build  Channel
_libgcc_mutex             0.1                 conda_forge    conda-forge
_openmp_mutex             4.5                       1_gnu    conda-forge
acemd3                    3.5.0                 cuda102_0    acellera
boost-cpp                 1.74.0               h359cf19_5    conda-forge
bzip2                     1.0.8                h7f98852_4    conda-forge
cudatoolkit               10.2.89              h8f6ccaa_9    conda-forge
fftw                      3.3.10          nompi_h77c792f_102    conda-forge
gawk                      5.1.0                h7f98852_0    conda-forge
gsl                       2.7                  he838d99_0    conda-forge
icu                       69.1                 h9c3ff4c_0    conda-forge
libblas                   3.9.0           12_linux64_openblas    conda-forge
libcblas                  3.9.0           12_linux64_openblas    conda-forge
libgcc-ng                 11.2.0              h1d223b6_11    conda-forge
libgfortran-ng            11.2.0              h69a702a_11    conda-forge
libgfortran5              11.2.0              h5c6108e_11    conda-forge
libgomp                   11.2.0              h1d223b6_11    conda-forge
liblapack                 3.9.0           12_linux64_openblas    conda-forge
libnsl                    2.0.0                h7f98852_0    conda-forge
libopenblas               0.3.18          pthreads_h8fe5266_0    conda-forge
libstdcxx-ng              11.2.0              he4da1e4_11    conda-forge
libzlib                   1.2.11            h36c2ea0_1013    conda-forge
lz4-c                     1.9.3                h9c3ff4c_1    conda-forge
ocl-icd                   2.3.1                h7f98852_0    conda-forge
ocl-icd-system            1.0.0                         1    conda-forge
plumed                    2.7.3           nompi_h8de8e23_100    conda-forge
xdrfile                   1.1.4                h7f98852_1    conda-forge
xz                        5.2.5                h516909a_1    conda-forge
zstd                      1.5.1                ha95c52a_0    conda-forge

GPU info 

+-----------------------------------------------------------------------------+
| NVIDIA-SMI 470.57.02    Driver Version: 470.57.02    CUDA Version: 11.4     |
|-------------------------------+----------------------+----------------------+
| 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  NVIDIA A100-PCI...  On   | 00000000:E2:00.0 Off |                    0 |
| N/A   34C    P0    36W / 250W |      0MiB / 40536MiB |      0%      Default |
|                               |                      |             Disabled |
+-------------------------------+----------------------+----------------------+
raimis commented 2 years ago

You have the ACEMD package for CUDA 10.2:

acemd3                    3.5.0                 cuda102_0    acellera

For A100, you need the package for CUDA 11.2. Re-install ACEMD with the following command:

$ conda install -c conda-forge -c acellera acemd3=3.5 cudatoolkit=11.2
aa3025 commented 2 years ago

Thanks @raimis that worked!