[gmx-users] problems when installing gromacs 4.5.3 or 4.5.4 with GPU's

Jordi Inglés jordi.ingles at qi.ub.es
Mon Mar 28 11:37:45 CEST 2011


I'm compiling gromacs with gcc compiler (v 4.3.2), cmake (2.8.3) and 
OpenMM 2.0 in a SLES 11.0 Linux.

I follow the instructions in the page and it seems that the compilation 
goes fine.

gpu01:/scratch/jingles/gcc/gromacs-4.5.3 # ls -ltra src/kernel/mdrun-gpu
-rwxr-xr-x 1 root root 518294 Mar 28 10:16 src/kernel/mdrun-gpu

But when I try to install the application I obtain this error:

make install-mdrun

-- Using default binary suffix: "-gpu"
-- Using default library suffix: "_gpu"
-- Using internal FFT library - fftpack
-- Configuring done
-- Generating done
-- Build files have been written to: /scratch/jingles/gcc/gromacs-4.5.3
Linking CXX static library libgmx_gpu_utils.a
[  0%] Built target gmx_gpu_utils
[ 78%] Built target gmx
[ 92%] Built target md
[ 98%] Built target gmxpreprocess
[ 98%] Built target openmm_api_wrapper
Linking CXX executable mdrun-gpu
[100%] Built target mdrun
Scanning dependencies of target install-mdrun
[100%] Installing mdrun
-- Install configuration: "Release"
-- Install component: "libraries"
CMake Error at 
/scratch/jingles/gcc/gromacs-4.5.3/src/gmxlib/cmake_install.cmake:38 (FILE):
   file INSTALL cannot find
Call Stack (most recent call first):
   /scratch/jingles/gcc/gromacs-4.5.3/src/cmake_install.cmake:37 (INCLUDE)
   /scratch/jingles/gcc/gromacs-4.5.3/cmake_install.cmake:40 (INCLUDE)

make[3]: *** [src/kernel/CMakeFiles/install-mdrun] Error 1
make[2]: *** [src/kernel/CMakeFiles/install-mdrun.dir/all] Error 2
make[1]: *** [src/kernel/CMakeFiles/install-mdrun.dir/rule] Error 2
make: *** [install-mdrun] Error 2

It seems that CMakeRelink.dir it's empty (I supose that the own 
compilation cleans it). the libgmx_gpu.so.6 exist in her source directory:

gpu01:/scratch/jingles/gcc/gromacs-4.5.3 # ls -ltra 
-rwxr-xr-x 1 root root 3378435 Mar 28 10:11 src/gmxlib/libgmx_gpu.so.6
lrwxrwxrwx 1 root root      15 Mar 28 10:11 src/gmxlib/libgmx_gpu.so -> 

Have you got any idea about the problem? I tried to compile with the 
--debut-output --debug-trycompile options of cmake that don't clean the 
compilation after finishing for checking that CMakeRelink.dir is empty 
or not, but it seems that still continues empty.

Thanks for any advise.

Jordi Inglés Camats


Jordi Inglés Camats
Institut de Química Teòrica Computacional (IQTCUB)
Facultat de Física i Química
Despatx 766

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