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Bug #2555

building GROMACS 2018.2

Added by Sev Vor about 1 month ago. Updated 15 days ago.

Status:
New
Priority:
Low
Assignee:
-
Category:
build system
Target version:
-
Affected version - extra info:
Affected version:
Difficulty:
simple
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Description

I am new to GROMACS and wanted to build the 2018.2 version so that I can do some MD work.

I am following the instructions under "Quick and Dirty Installation" verbatim: http://manual.gromacs.org/documentation/2018/install-guide/index.html

I got the latest version of CUDA and CMAKE. I didn't bother with MPI support since I'm not running on multiple networks. For FFT, I did the following during the cmake step to acquire it
cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON

this went fine, as well as the make command

however, during make check, I got an error at 97% (where terminal said: Linking CXX shared library ../../../../lib/libgpu_utilstest_cuda.dylib). the resultant output is attached.

I ran the commands in the folder I made called build-gromacs not build

I'm unsure how to proceed from here, and what adjustments I need to make so that I can finish building GROMACS.

I don't know if its the new release or me. I'm pretty sure it's the latter, but I would really appreciate guidance here!
gromacsBuildTerminalOutput.rtf (3.6 KB) gromacsBuildTerminalOutput.rtf Sev Vor, 06/18/2018 08:37 PM

History

#1 Updated by Sev Vor about 1 month ago

I read for the portability of the 2018 version that I could use
GMX_CLANG_CUDA=ON
with cmake ..

won't touch anything until I get feedback here, but I was wondering what this meant and if I should make this modification while doing make

#2 Updated by Paul Bauer 30 days ago

Hello, which version are you using for your compiler and for cuda?

#3 Updated by Sev Vor 30 days ago

Paul Bauer wrote:

Hello, which version are you using for your compiler and for cuda?

CUDA: 9.2
Compiler: reportedly C++ compiler is version 4.2.1
For cmake, 3.11.4

#4 Updated by Sev Vor 15 days ago

Wanted to follow up on this. I want to get rid of this terminal session, but if I close the terminal session and open up a new bash file later and navigate to the correct directory, will the compilation still be at 97% (where it broke down) or will I have to start from scratch?

I urgently need to get GROMACS going on my computer....

#5 Updated by Roland Schulz 15 days ago

  • Priority changed from High to Low

As long as there is no indication that this is a bug, this should go to gmx-users not redmine. Lowering to low priority for that reason.
Note that if you use GCC that GCC 4.2.1 isn't supported and you need to user a newer compiler.

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