[gmx-users] Problems in compiling GROMACS with VMD plugin

ming ma morning22704 at gmail.com
Tue Jul 8 16:27:47 CEST 2014


I met some problems in compiling GROMACS with VMD plugin. Generally
speaking, the compilation is finished, but it did't involve vmd plugin.

I first complied the serial version of GROMACS, the VMDDIR is set as

export VMDDIR=/home/ming/lib/vmd191

where vmd is installed,

[ming at mingtlv vmd191]$ pwd
[ming at mingtlv vmd191]$ ls
Announcement    libexpat.so.0    plugins  shaders
doc             libsqlite3.so.0  README   stride_LINUXAMD64
libcudart.so.4  LICENSE          scripts  surf_LINUXAMD64    vmd_LINUXAMD64

, then I complied GROMACS successfully. Then I set the VMD_PLUGIN_PATH

[ming at mingtlv g-van]$ echo $VMD_PLUGIN_PATH

however, when I trying to use g_vanhove to load a LAMMPS trajectory with

g_vanhove -f ../traj.lammpstrj -s topol.tpr -om vanhove.xpm -rmax 20 -rbin

I met the following problem,

Program g_vanhove, VERSION 4.6.5
Source code file: /home/ming/software/gromacs-4.6.5/src/gmxlib/trxio.c,
line: 1040

Fatal error:
Not supported in read_first_frame: ../traj.lammpstrj. 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.

So it seems that GROMACS was not compiled with the vmd plugin. For example,
in the compiling_directory/src/config.h, I can't find GMX_DLOPEN, and in
the output of the compilation, by searching for vmd and VMD, I can only
find lines

[  3%] Building C object src/gmxlib/CMakeFiles/gmx.dir/vmddlopen.c.o
[  6%] Building C object src/gmxlib/CMakeFiles/gmx.dir/vmdio.c.o

Sorry anybody have ideas how I can solve this problem?


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