[gmx-users] Problems during installation

Rajat Desikan rajatdesikan at gmail.com
Mon Jul 16 18:47:01 CEST 2018

Dear all,
I'm trying to install openmm enabled version of gromacs 4.6.7 on a 6-core
i7 machine with two GTX 1080 Ti GPUs. I am repeatedly facing a rather
strange error while running make:

/home/sujit/gromacs-4.6.7/src/contrib/mdrun_openmm.c: In function ‘cmain’:
/home/sujit/gromacs-4.6.7/src/contrib/mdrun_openmm.c:221:23: warning:
missing braces around initializer [-Wmissing-braces]
   gmx_hw_opt_t hw_opt={0,0,0,0,TRUE,FALSE,0,NULL};
*/home/sujit/gromacs-4.6.7/src/contrib/mdrun_openmm.c:221:23: note: (near
initialization for ‘hw_opt’)*
*/home/sujit/gromacs-4.6.7/src/contrib/mdrun_openmm.c:247:41: error:
‘gmx_hw_opt_t {aka struct <anonymous>}’ has no member named ‘gpu_id’; did
you mean ‘gpu_opt’?*
*     { "-gpu_id",  FALSE, etSTR, {&hw_opt.gpu_id},*
src/kernel/CMakeFiles/mdrun.dir/build.make:302: recipe for target
'src/kernel/CMakeFiles/mdrun.dir/__/contrib/mdrun_openmm.c.o' failed
make[2]: *** [src/kernel/CMakeFiles/mdrun.dir/__/contrib/mdrun_openmm.c.o]
Error 1
CMakeFiles/Makefile2:1902: recipe for target
'src/kernel/CMakeFiles/mdrun.dir/all' failed
make[1]: *** [src/kernel/CMakeFiles/mdrun.dir/all] Error 2
Makefile:162: recipe for target 'all' failed
make: *** [all] Error 2

I have installed cuda 9.1, openmm, fftw, open-mpi and all other necessary
software, so I'm at a loss. Please help me out. Google did not have much

Thank you.


Dr. Rajat Desikan (Post Doctoral Fellow)
Prof. Narendra M Dixit's Lab (no 1),
Dept. of Chemical Engineering,
Indian Institute of Science, Bangalore

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