Hi, I'm trying to build gromacs and I have used the instructions as best as I can but I can never get programs like grompp to build. Here is what I'm doing:
mkdir build cd build cmake .. -DGMX_X11=OFF -DCMAKE_INSTALL_PREFIX=/opt/centos7/gromacs/5.1.1-openmpi-gnu -DBUILD_SHARED_LIBS=OFF -DGMX_BUILD_OWN_FFTW=ON -DGMX_GPU=OFF -DGMX_MPI=OFF -DGMX_BUILD_MDRUN_ONLY=ON make -j 10 all make install This makes mdrun. If I take off the last switch then it also builds gmx and templates. Here is what I get in the bin directory: -rwxr-xr-x 1 root root 3378 Jun 22 09:17 demux.pl -rwxr-xr-x 1 root root 18037512 Nov 17 01:16 gmx -rw-r--r-- 1 root root 149710 Nov 9 06:04 gmx-completion.bash -rw-r--r-- 1 root root 37 Nov 17 01:13 gmx-completion-gmx.bash -rw-r--r-- 1 root root 41 Nov 17 17:49 gmx-completion-gmx_mpi.bash -rw-r--r-- 1 root root 45 Nov 17 17:57 gmx-completion-mdrun.bash -rw-r--r-- 1 root root 49 Nov 17 17:54 gmx-completion-mdrun_mpi.bash -rwxr-xr-x 1 root root 17703540 Nov 17 17:53 gmx_mpi -rwxr-xr-x 1 root root 606 Nov 17 17:49 GMXRC -rwxr-xr-x 1 root root 2764 Nov 17 17:49 GMXRC.bash -rwxr-xr-x 1 root root 3015 Nov 17 17:49 GMXRC.csh -rwxr-xr-x 1 root root 138 Nov 17 17:49 GMXRC.zsh -rwxr-xr-x 1 root root 12481020 Nov 17 17:58 mdrun -rwxr-xr-x 1 root root 12541049 Nov 17 17:55 mdrun_mpi -rwxr-xr-x 1 root root 8217 Jun 22 09:17 xplor2gmx.pl This is after turning MPI on too. In an older system when I did this I got over 200 programs. Can you please help me figure out what I'm doing wrong? Thanks, Steve -- ________________________________________________________________ Steve Cousins Supercomputer Engineer/Administrator Advanced Computing Group University of Maine System 244 Neville Hall (UMS Data Center) (207) 561-3574 Orono ME 04469 steve.cousins at maine.edu -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
