[gmx-users] Unable to compile plug-in support for gromacs 5.1.2

[Christopher Neale]

I've now also tried gromacs 4.6.7 and though I was not able to compile with plugin support, I did get more error messages there.

Compiling gromacs 4.6.7 in the same way, I still see this output during compilation:

-- Checking for dlopen
-- Performing Test HAVE_DLOPEN
-- Performing Test HAVE_DLOPEN - Success
-- Checking for dlopen - found

However, in gmx4.6.7 (but not 5.1.2) compilation, I get the errors:

[ 55%] Building C object share/template/CMakeFiles/template.dir/template.c.o
[ 55%] Linking C executable template
../../src/gmxlib/libgmx.a(vmddlopen.c.o): In function `vmddlopen':
vmddlopen.c:(.text+0x6): undefined reference to `dlopen'
../../src/gmxlib/libgmx.a(vmddlopen.c.o): In function `vmddlerror':
vmddlopen.c:(.text+0x11): undefined reference to `dlerror'
../../src/gmxlib/libgmx.a(vmddlopen.c.o): In function `vmddlsym':
vmddlopen.c:(.text+0x21): undefined reference to `dlsym'
../../src/gmxlib/libgmx.a(vmddlopen.c.o): In function `vmddlclose':
vmddlopen.c:(.text+0x31): undefined reference to `dlclose'
collect2: ld returned 1 exit status
make[2]: *** [share/template/template] Error 1
make[1]: *** [share/template/CMakeFiles/template.dir/all] Error 2
make[1]: *** Waiting for unfinished jobs....


### But I do have dlfcn.h in a standard location that should get picked up by an #include statement:

$ ls /usr/include/dlfcn.h
/usr/include/dlfcn.h

Still, I tried exporting CMAKE_INCLUDE_PATH=/usr/include and compiled again (clean build directory) but got the same problem (and same thing if I used -DCMAKE_INCLUDE_PATH=/usr/include as a cmake argument).

Thanks again for any help,
Chris.
________________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Christopher Neale <chris.neale at alum.utoronto.ca>
Sent: 23 November 2016 13:23:52
To: Discussion list for GROMACS users
Subject: [gmx-users] Unable to compile plug-in support for gromacs 5.1.2

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Dear Users:

I tried to compile gromacs 5.1.2 with plugin support, but upon running gmx trjconv I get the following error message indicating that plugin support was not actually included:

$ /scratch/cneale/exe/GROMACS/exec/gromacs-5.1.2/serial_plugins/bin/gmx trjconv -f MD1.mdcrd.nc -s EM.gro  -o a.xtc

<... snip ...>

Fatal error:
Not supported in read_first_frame: MD1.mdcrd.nc. Please make sure that the file is a trajectory.
GROMACS is not compiled with plug-in support. Thus it cannot read non-GROMACS trajectory formats using the VMD plug-ins.
Please compile with plug-in support if you want to read non-GROMACS trajectory formats.



### compilation was via nohup ./cn_compile.sh , where the contents of that compilation script are:
mkdir -p ../../../exec/gromacs-5.1.2/serial_plugins
export FFTW_LOCATION=/scratch/cneale/exe/FFTW/fftw-3.3.4/exec
/scratch/cneale/exe/CMAKE/cmake-3.5.1-Linux-x86_64/bin/cmake ../../../source/gromacs-5.1.2/ \
      -DCMAKE_PREFIX_PATH=$FFTW_LOCATION \
      -DCMAKE_INSTALL_PREFIX=$(pwd)/../../../exec/gromacs-5.1.2/serial_plugins \
      -DGMX_X11=OFF \
      -DGMX_MPI=OFF \
      -DCMAKE_CXX_COMPILER=g++ \
      -DCMAKE_C_COMPILER=gcc \
      -DGMX_PREFER_STATIC_LIBS=ON \
      -DGMX_GPU=OFF \
      -DGMX_USE_PLUGINS=ON \
      -DGMX_VMD_PLUGIN_PATH=/scratch/cneale/exe/vmd-1.9.2/plugins/LINUXAMD64/molfile
make -j 8
make install -j 8



### I also tried adding the following preliminary command, but it made no difference:
export VMD_PLUGIN_PATH=/scratch/cneale/exe/vmd-1.9.2/plugins/LINUXAMD64/molfile

Also, including -DGMX_LOAD_PLUGINS=ON to the cmake command did not help either.


### Here is some further information that might be useful based on the other posts I saw on this topic:

$ grep PLUG CMakeCache.txt
GMX_LOAD_PLUGINS:BOOL=ON
GMX_USE_PLUGINS:UNINITIALIZED=ON
GMX_VMD_PLUGIN_PATH:UNINITIALIZED=/scratch/cneale/exe/vmd-1.9.2/plugins/LINUXAMD64/molfile
//ADVANCED property for variable: GMX_LOAD_PLUGINS
GMX_LOAD_PLUGINS-ADVANCED:INTERNAL=1

$ grep DLOPEN CMakeCache.txt
HAVE_DLOPEN:INTERNAL=1

$ grep HAVE_DLOPEN nohup.out
-- Performing Test HAVE_DLOPEN
-- Performing Test HAVE_DLOPEN - Success

$ ls /scratch/cneale/exe/vmd-1.9.2/plugins/LINUXAMD64/molfile
abinitplugin.so    brixplugin.so  dcdplugin.so     fs4plugin.so      jsplugin.so      molemeshplugin.so  pbeqplugin.so      rst7plugin.so          vaspchgcarplugin.so   webpdbplugin.so
avsplugin.so       carplugin.so   dlpolyplugin.so  gamessplugin.so   lammpsplugin.so  msmsplugin.so      pdbplugin.so       situsplugin.so         vaspoutcarplugin.so   xbgfplugin.so
babelplugin.so     ccp4plugin.so  dmsplugin.so     graspplugin.so    maeffplugin.so   namdbinplugin.so   phiplugin.so       spiderplugin.so        vaspparchgplugin.so   xsfplugin.so
basissetplugin.so  corplugin.so   dsn6plugin.so    grdplugin.so      mapplugin.so     netcdfplugin.so    pltplugin.so       stlplugin.so           vaspposcarplugin.so   xyzplugin.so
bgfplugin.so       cpmdplugin.so  dtrplugin.so     gridplugin.so     mdfplugin.so     offplugin.so       pqrplugin.so       tinkerplugin.so        vaspxdatcarplugin.so
binposplugin.so    crdplugin.so   dxplugin.so      gromacsplugin.so  mol2plugin.so    parm7plugin.so     psfplugin.so       uhbdplugin.so          vaspxmlplugin.so
biomoccaplugin.so  cubeplugin.so  edmplugin.so     hoomdplugin.so    moldenplugin.so  parmplugin.so     raster3dplugin.so  vasp5xdatcarplugin.so  vtfplugin.so


Thank you for your advice on this compilation with plugins,
Chris.
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