Index of /~software_test

[ICO]NameLast modifiedSizeDescription

[DIR]Parent Directory  -  
[DIR]AMBER/13-Jan-2016 18:36 -  
[DIR]CPMD/26-Feb-2014 21:43 -  
[DIR]Desmond/13-Jan-2016 18:37 -  
[DIR]G03/04-Nov-2014 10:28 -  
[DIR]G09/28-Apr-2014 10:46 -  
[DIR]GAMESS/13-Jan-2016 18:40 -  
[DIR]MOPAC/08-Sep-2014 10:31 -  
[DIR]Molpro/10-Oct-2013 17:27 -  
[DIR]NAMD/08-Aug-2013 09:08 -  
[DIR]ORCA/20-Jun-2013 22:44 -  
[DIR]Ogolem/10-Nov-2014 11:13 -  
[DIR]OpenMM/26-Sep-2014 12:32 -  
[DIR]Psi4/09-Oct-2014 15:20 -  
[DIR]Torque+Maui_Queue/03-Feb-2015 11:07 -  
[DIR]cfour/16-Apr-2014 09:44 -  
[DIR]cluster/03-Feb-2015 10:51 -  
[DIR]cp2k/24-Feb-2014 14:57 -  
[DIR]dftb+/03-Apr-2014 11:31 -  
[DIR]espresso/31-Aug-2014 14:06 -  
[DIR]lammps/01-Sep-2015 10:18 -  
[DIR]libEFP/04-Nov-2014 11:28 -  
[DIR]match-12-07-16/07-Dec-2016 13:34 -  
[DIR]match-bak/18-Nov-2016 19:46 -  
[DIR]match/16-Jun-2017 21:47 -  
[DIR]nwchem/15-Sep-2014 09:34 -  
[DIR]siesta/01-Sep-2014 11:19 -  
[DIR]swift/09-Jun-2014 15:29 -  
[DIR]tinker/06-Apr-2014 13:31 -  

README

The directories here show software test runs performed both interactively and through our queue management system (Torque+Maui ~ PBS).
You can find examples of batch submission files typically named as either run.pbs or *.pbs.
Alternatively, you can execute module avail to see avaible modules and get documentation about runnning these modules through module show xxx
user@master[~] module avail

-------------------------------------------------------------------------------------- /usr/local/Modules/versions ---------------------------------------------------------------------------------------
3.2.10

--------------------------------------------------------------------------------- /usr/local/Modules/3.2.10/modulefiles ----------------------------------------------------------------------------------
amber12/default                   cuda/default                      intel/12.1.4                      module-info                       openbabel/2.3.2
amber12/intel-cuda                dftb+/1.2                         intel/13.1.2                      modules                           openbabel/default
amber9/default                    dot                               intel/default                     mpi/default                       openmm/5.4
cfour/1.0                         espresso/5.1                      jre/1.8.0                         mpi/mvapich2-1.9_gnu-4.4.7_ib     openmm/6.1
cfour/2.0                         fftw/3.3.3                        lammps/2013                       mpi/mvapich2-1.9_intel-13.1.2_ib  psi4/default
cmake/2.8                         g03/A01                           lammps/default                    mpi/openmpi-1.6.4_gnu-4.4.7_ib    python/2.7.6
cp2k/2.5                          g09/A02                           lib/atlas-3.10.1                  mpi/openmpi-1.6.4_intel-13.1.2_ib python/3.3.0
cpmd/3.17.1                       g09/D01                           libefp/1.2.1                      namd/2.9                          siesta/3.2
cpmd/default                      gamess/2011                       libint/1.1.4                      namd/2.9-cuda                     swift
cuda/4.2                          gamess/2013                       mkl/10.3                          null                              torque-maui
cuda/5.0                          gamess/2013-gpu                   mkl/13.1.2                        nwchem/6.3                        use.own
cuda/5.5                          gamess/default                    mkl/default                       nwchem/6.5
cuda/6.0                          gromacs/5.0-beta                  module-git                        nwchem/default

user@master[~] module show nwchem/6.5

-------------------------------------------------------------------
/usr/local/Modules/3.2.10/modulefiles/nwchem/6.5:

module-whatis     Adds `/usr/local/Dist/nwchem-6.3' to your 'PATH/LD_LIBRARY/MANPATH' environment 
module-whatis     To run NWChem calculations, use the runnwchem.csh script. 
module-whatis     Usage: runnwchem.csh inputfile ScratchDirName NumberOfProcesses/CoresToUse 
module-whatis        Eg: runnwchem.csh test.nw myScrDir 16
 
module-whatis     Or adapt the script (/usr/local/Dist/bin/runnwchem.csh for your purposes. 
module       load mkl/13.1.2 
module       load mpi/openmpi-1.6.4_intel-13.1.2_ib 
module       load cuda/5.5 
prepend-path    PATH /usr/local/Dist/nwchem-6.5/bin/LINUX64 
prepend-path    LD_LIBRARY_PATH /usr/local/Dist/nwchem-6.5/lib/LINUX64 
-------------------------------------------------------------------