Index of /~software_test

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[DIR]Skylight/ 2017-06-29 17:15 -  

README

The directories here show software test runs performed both interactively and through our queue management system (SLURM)
You can find examples of batch submission files typically named as run.slurm.
Alternatively, you can execute module avail to see avaible modules and get documentation about runnning these modules through module show xxx

user@host[~] module avail
----------------------------------- /usr/local/Modules/modulefiles -----------------------------------
amber/12            cpmd/3.17.1         gamess/default      module-info         psi4/07-13
amber/14            cpmd/default        gaussian/default    modules             psi4/default
amber/16            cuda/6.0            gaussian/g09-A02    namd/2.12-ib        psi4/miniconda
amber/16-cuda       cuda/8.0            gaussian/g09-D01    namd/2.12-ib-cuda   python/2.7.13
amber/default       cuda/default        gaussian/g16-A03    namd/2.12-omp       python/2.7-intel
cfour/1.0           desmond/2016-4      gromacs/5.0-beta    namd/default        python/3.3.0
cluster/1.2         dftb+/1.2.2-mpi     InVEST              null                qe/6.1
cluster/1.3         dftb+/1.2.2-serial  lammps/3-2017       nwchem/6.3          scalapack/2.0.2-gnu
cluster/default     dock6/6.7           libefp/1.4.2        nwchem/6.5          siesta/3.2
cp2k/2.6.2          dot                 miniconda/psi4      nwchem/6.6          use.own
cp2k/3.0            espresso/5.1        mlpr/2015.1.14      nwchem/default
cp2k/4.1            fftw/3.3.3          mlpr/default        openmm/5.4
cp2k/default        gamess/2016         module-git          openmm/6.1

------------------------------------------ /act/modulefiles ------------------------------------------
impi               mpich/gcc          mvapich2-2.2/intel openmpi-1.8/gcc    openmpi-2.0/intel
intel              mpich/intel        openmpi-1.6/gcc    openmpi-1.8/intel
intel16            mvapich2-2.2/gcc   openmpi-1.6/intel  openmpi-2.0/gcc

--------------------------------- /home/software_test/privatemodules ---------------------------------
null


user@host[~] module show gamess/2016
-------------------------------------------------------------------
/usr/local/Modules/modulefiles/gamess/2016:

module-whatis     Adds `/usr/local/Dist/gamess/16' to your 'PATH/LD_LIBRARY/MANPATH' environment
module-whatis     To run Gamess calculations, use the rungamess.csh script.
module-whatis     Usage: rungms inputfile ScratchDirName NumberOfProcesses/CoresToUse
module-whatis        Eg: rungms test.inp myScrDir 16
module-whatis        Eg: rungms exam01.inp $SLURM_JOB_ID  $SLURM_NTASKS

module-whatis     Or adapt the script (/usr/local/Dist/bin/rungamess-16.csh for your purposes.
module       load intel impi
prepend-path    PATH /usr/local/Dist/gamess/16
-------------------------------------------------------------------