[gmx-users] gromacs installation (2020&2019)

[Yu Du]

Hi Netaly,

Although I do not know the exact reason of the failure, after skimming through your command, I think that you probably need to assign absolute path to CMAKE_INSTALL_PREFIX and have access to the internet for downloading REGRESSIONTEST and FFTW package.

If you are new to GROMACS, I recommend installation from simple case, such as only CPU no GPU. Only after successfully installing CPU only version GROMACS, run to the next level CPU+GPU. This step-by-step installation practice can give you a feeling of choosing CMake options.

Cheers,

Du, Yu
PhD Student,
Shanghai Institute of Organic Chemistry
345 Ling Ling Rd., Shanghai, China.
Zip: 200032, Tel: (86) 021 5492 5275
________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Netaly Khazanov <netalyk at gmail.com>
Sent: Sunday, April 26, 2020 15:38
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Subject: [gmx-users] gromacs installation (2020&2019)

Dear All,
I am trying to install gromacs 2020 and 2019 versions on CentOS release
6.10 (Final) linux system.
I passed throuht cmake compilation. Using command
cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=on
-DCMAKE_INSTALL_PREFIX=gromacs2020
-DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-9.0 -DGMX_FFT_LIBRARY=fftw3
-DCMAKE_C_COMPILER=/opt/rh/devtoolset-6/root/usr/bin/cc
-DCMAKE_CXX_COMPILER=/opt/rh/devtoolset-6/root/usr/bin/g++
-DCUDA_HOST_COMPILER=/opt/rh/devtoolset-6/root/usr/bin/g++
I've used gcc 5 version (tried also 6 version)

However, I am struggling through make execution :
in gromacs 2019 -

[ 37%] Built target libgromacs_generated
[ 37%] Built target libgromacs_external
Scanning dependencies of target gpu_utilstest_cuda
[ 37%] Linking CXX shared library ../../../../lib/libgpu_utilstest_cuda.so
[ 37%] Built target gpu_utilstest_cuda

in gromacs 2020-
[ 27%] Built target linearalgebra
[ 27%] Built target scanner
[ 27%] Built target tng_io_obj
[ 27%] Built target modularsimulator

It just stuck on the line and doesn't continue to run.

Any suggestions will be appreciated.
Thanks in advance.


--
Netaly
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