GROMACS 우분투 및 cuda 환경에서 인스톨
카테고리 없음 2020. 5. 4. 15:37 |사용환경
- ubuntu 20.04
- Ryzen 9, nvidia RTX 2080ti
CUDA
# check whether driver is up-to-date
$ nvidia-smi
Mon May 4 14:30:03 2020
+-----------------------------------------------------------------------------+
| NVIDIA-SMI 440.64 Driver Version: 440.64 CUDA Version: 10.2 |
|-------------------------------+----------------------+----------------------+
| GPU Name Persistence-M| Bus-Id Disp.A | Volatile Uncorr. ECC |
| Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util Compute M. |
|===============================+======================+======================|
| 0 GeForce RTX 208... Off | 00000000:08:00.0 On | N/A |
| 35% 32C P8 21W / 260W | 254MiB / 11016MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
+-----------------------------------------------------------------------------+
| Processes: GPU Memory |
| GPU PID Type Process name Usage |
|=============================================================================|
| 0 1242 G /usr/lib/xorg/Xorg 114MiB |
| 0 1867 G /usr/bin/gnome-shell 110MiB |
| 0 11254 G /opt/teamviewer/tv_bin/TeamViewer 26MiB |
+-----------------------------------------------------------------------------+
# install cuda toolkit
$ sudo apt install nvidia-cuda-toolkit
# Check your CUDA version
$ nvcc --version
nvcc: NVIDIA (R) Cuda compiler driver
Copyright (c) 2005-2019 NVIDIA Corporation
Built on Sun_Jul_28_19:07:16_PDT_2019
Cuda compilation tools, release 10.1, V10.1.243
gromacs (2020.2)
# first of all install prequisites
$ sudo apt install build-essential
$ sudo apt install cmake
# currently gcc version (ubuntu 20.04 by default 9) need to be old (i.e. 8) to install CUDA
$ sudo apt -y install gcc-8 g++-8
$ sudo update-alternatives --install /usr/bin/gcc gcc /usr/bin/gcc-8 8
$ sudo update-alternatives --install /usr/bin/g++ g++ /usr/bin/g++-8 8
$ sudo update-alternatives --config gcc
$ sudo update-alternatives --config g++
$ gcc --version
gcc (Ubuntu 8.4.0-3ubuntu2) 8.4.0
Copyright (C) 2018 Free Software Foundation, Inc.
This is free software; see the source for copying conditions. There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
$ g++ --version
g++ (Ubuntu 8.4.0-3ubuntu2) 8.4.0
Copyright (C) 2018 Free Software Foundation, Inc.
This is free software; see the source for copying conditions. There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
# now install gromacs
$ tar xfz gromacs-2020.2.tar.gz
$ cd gromacs-2020.2
$ mkdir build
$ cd build
$ cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=ON
$ make
$ make check
$ sudo make install
$ source /usr/local/gromacs/bin/GMXRC