Last update: Jan 27, 2023
*Environment Modules ("module" command) is an OPTIONAL tool in RCCS*
You can set PATH or LD_LIBRARY_PATH environment variables in your setting files and
load config files provided by applications as it always has been.
Loading/unloading modules can be done by "module" command. This command is available both in login server and computation nodes.
If you are using csh script for job submission, you may need to pay special attention in your script.
% module load (module name)
% module unload (module name)
% module purge
% module avail (path; optional)
% module list
% module whatis (module name; optional)
% module save (save name; optional)
% module saverm (save name; optional)
The default version is specified for most modules. If you load a module without specifying module versions,
the default version will be loaded.
% module purge
% module avail openmpi
------------------------- /home/users/qf7/modules/util -------------------------
openmpi/3.1.6/aocc3 openmpi/4.1.4-hpcx/gcc11
openmpi/3.1.6/aocc4 openmpi/4.1.4-hpcx/nv22
openmpi/3.1.6/gcc8 openmpi/4.1.5-hpcx/
openmpi/3.1.6/gcc9 openmpi/4.1.5-hpcx/aocc3
openmpi/3.1.6/gcc10 openmpi/4.1.5-hpcx/aocc4
openmpi/3.1.6/gcc11 openmpi/4.1.5-hpcx/gcc8
openmpi/3.1.6/intel2022.2.1 openmpi/4.1.5-hpcx/gcc9
openmpi/3.1.6/nv22 openmpi/4.1.5-hpcx/gcc10
openmpi/4.1.4-hpcx/aocc3 openmpi/4.1.5-hpcx/gcc11
openmpi/4.1.4-hpcx/aocc4 openmpi/4.1.5-hpcx/intel2022.0.2
openmpi/4.1.4-hpcx/gcc8 openmpi/4.1.5-hpcx/intel2022.2.1
openmpi/4.1.4-hpcx/gcc9 openmpi/4.1.5-hpcx/nv22
openmpi/4.1.4-hpcx/gcc10Key:
modulepath directory/ default-version
% module load openmpi
Loading openmpi/4.1.5-hpcx/gcc8
Loading requirement: pbs/22.05.11
% module list
Currently Loaded Modulefiles:
1) pbs/22.05.11 2) openmpi/4.1.5-hpcx/gcc8(default:openmpi)Key:
(symbolic-version) default-version auto-loaded
You can omit package version upon unloading, too.
% module list
Currently Loaded Modulefiles:
1) pbs/22.05.11 2) openmpi/4.1.5-hpcx/gcc8(default:openmpi)Key:
(symbolic-version) default-version auto-loaded
% module unload openmpi
Unloading openmpi/4.1.5-hpcx/gcc8
Unloading useless requirement: pbs/22.05.11
% module list
No Modulefiles Currently Loaded.
#!/bin/sh
#PBS select=ncpus=1:mpiprocs=1:ompthreads=1:ngpus=1
#PBS -l walltime=72:00:00if [ ! -z $PBS_O_WORKDIR ]; then
cd $PBS_O_WORKDIR
fiexport PATH=/local/apl/lx/cuda-9.1/bin${PATH:+:${PATH}}
export LD_LIBRARY_PATH=/local/apl/lx/cuda-9.1/lib64${LD_LIBRARY_PATH:+:${LD_LIBRARY_PATH}}
. /local/apl/lx/amber18-bf1/amber.shpmemd.cuda -O -i mdin ......
#!/bin/sh
#PBS select=ncpus=1:mpiprocs=1:ompthreads=1:ngpus=1
#PBS -l walltime=72:00:00if [ ! -z $PBS_O_WORKDIR ]; then
cd $PBS_O_WORKDIR
fimodule load amber/18/bugfix1
pmemd.cuda -O -i mdin ......
If your login shell is csh, you need to add "source /etc/profile.d/modules.sh"(source can be replaced with ".") before module load command.
For csh/tcsh, module command is defined as an alias in /etc/profile.d/modules.csh.
You don't need a special setting in interactive shell.
However, in the job script, you need to source /etc/profile.d/modules.csh explicitly.
#!/bin/csh -f
#PBS select=ncpus=1:mpiprocs=1:ompthreads=1:ngpus=1
#PBS -l walltime=72:00:00if ( $?PBS_O_WORKDIR ) then
cd $PBS_O_WORKDIR
endifsource /etc/profile.d/modules.csh # required!
module load amber/18/bugfix1pmemd.cuda -O -i mdin .......