[gmx-users] Building gromacs 5.1.1: doesn't build all programs like grompp

[Justin Lemkul]

On 11/19/15 10:26 AM, Stephen Cousins wrote:
> 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?
>

Nothing. There is only a gmx binary in the latest version.

gmx grompp ...
gmx pdb2gmx ...

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

==================================================