In general, when you are using UNIX/GNU-Linux in a production environment, it's not unusually that you need other releases of software products or libraries than pre-installed ones. One method, after having compiled it (and installed wherever you want), is to surcharge your own environment re-SETing you environment variables directly in your own .bash_profile file; but what happens when you have compiled several releases of these and wish to switch between? The good method is, I guess, to use Environment-Modules letting you load and unload what you need, avoiding any conflict, etc..
$ module avail [<module-name>]
$ module avail --------------------------------------------------------------------------- /shared/modulefiles/compilers --------------------------------------------------------------------------- intel/12.0.5 mvapich2/gnu/1.9 mvapich2/gnu/2.0b_32b openmpi/gnu/1.6.5 openmpi/intel/1.6.5 openmpi/intel_12.0.5/1.6.5 intel/14.0 mvapich2/gnu/1.9_gpu openmpi/gnu/1.4.4 openmpi/gnu/1.8.4 openmpi/intel/1.8.4 python/gnu/2.7.5 mpiexec/gnu/0.84 mvapich2/gnu/2.0b openmpi/gnu/1.5.4_centos openmpi/gnu/1.8.4_gpu openmpi/intel/1.8.4_gpu --------------------------------------------------------------------------- /shared/modulefiles/libraries --------------------------------------------------------------------------- atlas/gnu/3.10.1 blas/gnu boost/gnu/1.57.0 cblas/gnu fftw/gnu/3.3.3 fftw/gnu/3.3.4 fftw/intel/3.3.4 lapack/gnu/3.4.2 libxml2/gnu/2.7.8 openblas/gnu --------------------------------------------------------------------------- /shared/modulefiles/softwares --------------------------------------------------------------------------- amber/gnu/12 gromacs/gnu/4.6.3 gromacs/intel/5.0.4_intelnodes namd2/intel/2.10_mc_gpu sassena/gnu/1.4.1 amber/gnu/14 gromacs/gnu/4.6.3_gpu namd2/gnu/2.8 namd2/intel/2.9 vmd/gnu/1.9.2 amber/gnu/14_gpu gromacs/gnu/4.6.3_intelnodes namd2/gnu/2.9 namd2/intel/2.9_gpu amber/intel/14_gpu gromacs/gnu/5.0.4 namd2/gnu/2.9_gpu namd2/multicore amber/intel/14_mc_gpu gromacs/gnu/5.0.4_gpu namd2/intel/2.10_gpu R/gnu/2.14.2 gromacs/gnu/4.6.1 gromacs/intel/5.0.4_gpu namd2/intel/2.10_mc R/gnu/3.0.1 --------------------------------------------------------------------------- /shared/modulefiles/utilities --------------------------------------------------------------------------- bonnie++/gnu/1.03e ddt/gnu/8 emacs/gnu/24.3 hdf5/gnu/1.8.14 hwloc/gnu/1.7.1 iperf/gnu/3.0.3 tar/gnu/1.28 cmake/gnu/2.8.11.2 ddt/gnu/9 fpart/gnu/0.9 HPL-Linpack/gnu/2.1 iozone/gnu/3 parallel/gnu/20140822 torque/gnu/2.5.12
$ module avail gromacs --------------------------------------------------------------------------- /shared/modulefiles/softwares --------------------------------------------------------------------------- gromacs/gnu/4.6.1 gromacs/gnu/4.6.3_gpu gromacs/gnu/5.0.4 gromacs/intel/5.0.4_gpu gromacs/gnu/4.6.3 gromacs/gnu/4.6.3_intelnodes gromacs/gnu/5.0.4_gpu gromacs/intel/5.0.4_intelnodes
$ module load <module-name>
$ module load gromacs/intel/5.0.4_gpu Loads the gromacs-5.0.4 compiled using intel-14.0. You should also run these following shell commands: module load intel/14.0 module load openmpi/intel/1.8.4
Note: As you can note in returns, you may need to load some additional modules by yourself to satisfy dependencies.
$ module unload <module-name>
$ module unload gromacs/intel/5.0.4_gpu
$ module list
$ module list Currently Loaded Modulefiles: 1) torque/gnu/2.5.12 2) openmpi/gnu/1.6.5
$ module show [<module-name>]
$ module show openmpi/gnu/1.6.5 ------------------------------------------------------------------- /shared/modulefiles/compilers/openmpi/gnu/1.6.5: conflict current/intel current/openmpi/intel/1.4.3 module-whatis Loads the openmpi-1.6.5 compiled using gnu-4.4.6 conflict openmpi prepend-path MANPATH /shared/compilers/openmpi/1.6.5/gnu/share/man prepend-path PATH /shared/compilers/openmpi/1.6.5/gnu/bin prepend-path LD_LIBRARY_PATH /shared/compilers/openmpi/1.6.5/gnu/lib -------------------------------------------------------------------
$ module purge
$ module list Currently Loaded Modulefiles: 1) torque/gnu/2.5.12 2) openmpi/gnu/1.6.5 $ module purge $ module list No Modulefiles Currently Loaded.
$ module switch <new module-name>
$ module list Currently Loaded Modulefiles: 1) torque/gnu/2.5.12 2) openmpi/gnu/1.6.5 $ module switch openmpi/gnu/1.8.4 $ module list Currently Loaded Modulefiles: 1) torque/gnu/2.5.12 2) openmpi/gnu/1.8.4
In order to create your own modulefiles, you need to create a new directory tree available from everywhere (example: /workdir/<you own directory>/.modules) and add this line into your .bash_profile file:
$ echo "export MODULEPATH=<your module directory>:${MODULEPATH}" >> ~/.bash_profile
Now you can create in your own module files using this following template:
proc ModulesHelp { } { global mod_desc puts stderr "$mod_desc" } # The following variables will be used to compose # paths to basic directory and binaries for different # versions of the software you are installing # app name set app_name <application name> # app version set app_version <application version> # compiler used to build the software set compiler <compiler: (gnu|intel)> # app root set app_root <application path> ##################################################################### # basic help line that will be shown on "module what-is" command set mod_desc "\tLoads the $app_name-$app_version" ##################################################################### module-whatis $mod_desc ##################################################################### # this will write a description of the module # on "module load" command if { [ module-info mode load ] } { puts stderr "$mod_desc" } # here follows a list of pre-requisites module # you need to load in order to set the proper environment # notice that you can use variable to easily compose # module names and paths (so that the same "template" for # current software can be used for other flavour or versions # APPS prepend-path MANPATH $app_root/share/man prepend-path PATH $app_root/bin prepend-path LD_LIBRARY_PATH $app_root/lib # If this module can be required to compile something else, these following lines can help you, by uncommenting them: # prepend-path --delim " " CPPFLAGS -I$app_root/include # prepend-path --delim " " CFLAGS -I$app_root/include # prepend-path --delim " " LDFLAGS -L$app_root/lib