Help：LAMMPS GPU

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1

hello, I want to use LAMMPS with GPU on ubuntu 2020.04, but I am having some problems.

Ubuntu Desktop 2020.04
LAMMPS: the latest （by git clone）

CUDA 10.2

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I built LAMMPS as follows:

  1. src/
    make lib-gpu args="-b" -j

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  1. build/
    cmake -D PKG_MANYBODY=yes -D BUILD_OMP=yes -D PKG_GPU=on -D GPU_API=cuda …/cmake/

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  1. build/
    make -j
  2. build/
    make install -j

1-4 is successful. but when I use LAMMPS with GPU, there is some error （“lmp -in lmp.in” is OK）

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thank you

2

Hi Yuh,

Can you see what is the result if you make ./nvc_get_devices in ~/lammps/lib/gpu?

Regards

El El lun, 8 de junio de 2020 a la(s) 16:48, yuh ldr <yuhldr@…24…> escribió:

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3

please check with nvc_get_devices (in the build folder) what your GPU hardware platform is. most likely not sm_50.
and try to configure/compile with setting that for the GPU_ARCH variable (sm_50 is the default).
we are trying to build “fat” binaries, but i suspect some objects are escaping that process currently.

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4

build/nvc_get_devices，but I don’t know which GPU_ARCH I should choose

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Axel Kohlmeyer <[email protected]> 于2020年6月9日周二 上午4:03写道：

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5

you have “Compute capability 6.1” that means you should set:

-D GPU_ARCH=sm_61

please see the manual: https://lammps.sandia.gov/doc/Build_extras.html#gpu

also, if you use CMake, you don’t need to do anything in lib/gpu (which is also explained in the manual).

axel.

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6

sorry, cmake … 、make -j 、make install -j, there is still the same error.
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Axel Kohlmeyer <[email protected]> 于2020年6月9日周二 上午4:47写道：

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