I have downloaded Gromacs software, but facing problem in installing.
Please suggest me.
Thank You.
http://www.gromacs.org/Documentation/Installation_Instructions_5.0
You don't say what your problem actually is so it is impossible to help. Please post specific details including your cmake command line and the exact content of any error messages to the gmx-users mailing list, which is the best forum for all GROMACS questions.
Dear Lemkul sir, following steps I did and..
tar xfz gromacs-5.0.7.tar.gz
cd gromacs-5.0.7
mkdir build
cd build
cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
after this command there is showing problem and I could not able to install.
Dear Lemkul Sir, after the above command , the process is stopped and I could not able to do the following...
make
make check
sudo make install
source /usr/local/gromacs/bin/GMXRC
You're not providing enough information. If you want free help, you've got to make it easy for people to help you. If something is "showing problem," you have to tell us exactly what that is because there are hundreds of things that could be wrong. What is the exact error you're getting?
Again, RG is not really the best forum for GROMACS installation questions. The mailing list is far better.
Dear Justin Sir, the error is ...
CUDA_TOOLKIT_ROOT_DIR not found or specified
-- Could NOT find CUDA (missing: CUDA_TOOLKIT_ROOT_DIR CUDA_NVCC_EXECUTABLE CUDA_INCLUDE_DIRS CUDA_CUDART_LIBRARY) (Required is at least version "4.0")
-- No compatible CUDA toolkit found (v4.0+), disabling native GPU acceleration
-- The GROMACS-managed build of FFTW 3 will configure with the following optimizations: --enable-sse2;--enable-avx
Downloading: http://gerrit.gromacs.org/download/regressiontests-5.1.2.tar.gz
CMake Error at tests/CMakeLists.txt:52 (file):
file DOWNLOAD not supported by bootstrap cmake.
CMake Error at tests/CMakeLists.txt:57 (message):
error: downloading
'http://gerrit.gromacs.org/download/regressiontests-5.1.2.tar.gz' failed
status_code: NOTFOUND
status_string: NOTFOUND
log:
-- Configuring incomplete, errors occurred!
See also "/home/smruti/Downloads/gromacs-5.1.2/build/CMakeFiles/CMakeOutput.log".
See also "/home/smruti/Downloads/gromacs-5.1.2/build/CMakeFiles/CMakeError.log".
please suggest me , what I have to do in next.
Dear Smruti,
I suppose that you have configured the installation with gpu acceleration, where you need a CUDA compatible Nvidia GPU with drivers and CUDA toolkit installed. And with other options like sse2, avx etc.
If you are not using one reconfigure without CUDA.(remove -DGMX_GPU=ON from cmake or set it OFF)
Similarly try removing all other optional arguments.(check your cmake file and retain only the essentials)
However as Thirumal suggested the best option is to USE synaptic.
run this in a terminal
sudo apt-get install synaptic
after installation, run it from the GUI and search for gromacs and install. (refer the attachment)
Hope this would help.
Good luck
Anton
I found this useful for ubuntu 14.04 and latest versions. I used ubuntu 16.04.3.
https://bioinformaticsreview.com/20151126/how-to-install-gromacs-5-x-x-on-linux-ubuntu-14-04-lts/
there is one omission which when you read the comment below the article, will help you resolve the issue.
sudo make check not make check
- Badges
- Science topic
- Similar topics
- Computer Science and Engineering
- Software