invalid device symbol

[Jianzhong2020]

Hello,

I just installed autodock-gpu on a ubuntu 20.04 (two 3080 cards, one CUDA version (11.5)) with "make DEVICE=GPU NUMWI=128" command.
"autodock_gpu_128wi" did appear in the bin directory.
But when I ran "ADU --ffile input/1stp/derived/1stp_protein.maps.fld -lfile input/1stp/derived/1stp_ligand.pdbqt" (I set an alias for autodock_gpu_128wi), the following error kept poping up:

_AutoDock-GPU version: v1.5-release

Running 1 docking calculation

Cuda device: NVIDIA GeForce RTX 3080 (#1 / 2)
Available memory on device: 9772 MB (total: 10014 MB)

CUDA Setup time 0.119027s

Running Job #1
Using heuristics: (capped) number of evaluations set to 1132076
Local-search chosen method is: ADADELTA (ad)
SetKernelsGpuData copy to cData failed invalid device symbol
autodock_gpu_128wi: ./cuda/kernels.cu:130: void SetKernelsGpuData(GpuData*): Assertion `0' failed._

I'm wondering if this is because I have two cards? And I should compile with extra flags? Any guidance would be appreciated.

[atillack]

@Jianzhong2020 AD-GPU by default only compiles for compute capabilities 52, 60, 61, and 70 - to compile only for an RTX 3080 (compute capability 86) you could compile with:
make DEVICE=GPU NUMWI=128 TARGETS="86"
Please make sure to add more compute capabilities if you are planning to run on other GPUs, for example, if you wanted a binary for both an RTX 3080 and a Quadro RTX 8000 (compute capability 75) you would use `TARGETS="75 86".

Wikipedia has a very good list of GPU compute capabilities and their Cuda versions here:
https://en.wikipedia.org/wiki/CUDA#GPUs_supported

[atillack]

@Jianzhong2020 One more thing - if you have more than one docking job I'd recommend using the --filelist feature and to enable multithreading by compiling with OVERLAP=ON. Then, you could let AD-GPU run on both GPUs automatically using the AD-GPU command line option --filelist <your.lst> -D all ;-)

[Jianzhong2020]

Problem solved with TARGETS="86" and OVERLAP=ON. Many thanks @atillack

[BJWiley233]

I am also getting this in the cuda image nvidia/cuda:10.1-devel-ubuntu18.04 with CUDA version 10.1 and running with 2 V100 Tesla GPUs. Sorry I only get the hanging issue in #186

$ /opt/AutoDock-GPU/bin/autodock_gpu_64wi --ffile 1hsg.maps.fld --lfile indinavir.pdbqt
AutoDock-GPU version: v1.5.3-22-gf8a00853dd3fddd82d13866d3ba88c9137ebd5c0

Running 1 docking calculation

Cuda device:                              Tesla V100-SXM2-32GB (#1 / 2)
Available memory on device:               32162 MB (total: 32480 MB)

CUDA Setup time 0.191685s

[BJWiley233]

Here is my Dockerfile. I am running on LSF as well.

FROM nvidia/cuda:10.1-devel-ubuntu18.04

RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y wget check libssl-dev git build-essential devscripts debhelper fakeroot pkg-config dkms libsubunit0 libsubunit-dev cuda-toolkit-10-1 && apt-get update -y && DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends hwloc openssh-client && rm -rf /var/lib/apt/lists/* && apt-get update -y &&  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends software-properties-common && apt-add-repository ppa:ubuntu-toolchain-r/test -y && apt-get update -y && DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends libgomp1 && rm -rf /var/lib/apt/lists/*
RUN wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/libnvidia-compute-418_418.87.01-0ubuntu1_amd64.deb
RUN apt-get update && dpkg -i libnvidia-compute-418_418.87.01-0ubuntu1_amd64.deb

ENV GPU_INCLUDE_PATH=/usr/local/cuda-10.1/include
ENV GPU_LIBRARY_PATH=/usr/local/cuda-10.1/lib64
ENV CPU_INCLUDE_PATH=/usr/local/cuda-10.1/include
ENV CPU_LIBRARY_PATH=/usr/local/cuda-10.1/lib64

RUN cd /opt && git clone https://github.com/ccsb-scripps/AutoDock-GPU.git && cd AutoDock-GPU && make DEVICE=GPU NUMWI=128

# clean up
RUN apt-get clean && \
    rm -rf /var/lib/apt/lists/* /tmp/* /var/tmp/* && \
    apt-get autoclean && \
    apt-get autoremove -y && \
    rm -rf /var/lib/{apt,dpkg,cache,log}/

CMD ["/bin/bash"]

[BJWiley233]

So I tried making with make DEVICE=GPU NUMWI=128 TARGETS=70 for the V100s but it still hangs. Is there by any chance a docker image already created that I could test?

[BJWiley233]

Well I tried with nvcr.io/hpc/autodock:2020.06 and nvcr.io/hpc/autodock:2020.06-x86_64 even with 296GB RAM and get a seg fault:

$ /opt/AutoDock-GPU/bin/autodock_gpu_128wi -ffile 1hsg.maps.fld -lfile indinavir.pdbqt
AutoDock-GPU version: 09773678fc7e39677061d765b767f4bae8930fb7-dirty

CUDA Setup time 0.261890s
(Thread 0 is setting up Job 0)
Segmentation fault (core dumped)

Go NVIDIA :(

[atillack]

@BJWiley233 Thank you for reporting.

Sorry I only get the hanging issue in #186

Is what you are observing that the code hangs indefinitely? - or does it eventually terminate (w/ or w/o an error message)?

#186 shows this error output (and subsequently triggered program exit) which occurs when the correct target isn't set:
SetKernelsGpuData copy to cData failed invalid device symbol

70 is one of the default targets so this doesn't apply to what's happening on your system (confirmed by your next post...).

[BJWiley233]

Yes on my docker image the code hangs indefinitely.

[BJWiley233]

I just checked again with Nvidia's image nvcr.io/hpc/autodock:2020.06-x86_64 and realized my map files got screwed up transferring from person computer to LSF storage so this actually works. My image doesn't seem to work and still hangs.