Korzystanie z modułów
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< Podręcznik użytkownika KDM < Korzystanie z modułów
Moduły
Moduł - moduły pozwalają na łatwą i szybką konfigurację środowiska sesji użytkownika. Każda wersja zainstalowanych na klastrze programów lub bibliotek produkcyjnych posiada własny moduł w formacie nazwa_aplikacji/wersja, np.gaussian/g09.E.01 . Moduły dodają odpowiednie zmienne środowiskowe lub podmieniają ich wartości. Do zmiennych środowiskowych należą standardowe w Linux-ach zmienne PATH oraz LD_LIBRARY_PATH, lecz także te, które są wyjątkowe dla aplikacji działających na klastrze.
! | Z mechanizmu należy korzystać na węzłach roboczych - w zadaniach (czy to wsadowych czy interaktywnych). |
Polecenie:
- module avail - listuje dostępne moduły, polecana metoda do sprawdzenia zasobów oprogramowania
----------------------------------------------------------------------------------------------- /usr/local/Modules ------------------------------------------------------------------------------------------------ abaqus/2017 mercurial/3.7.1-gcc4.9.2 plgrid/apps/r/3.2.3-intel15.0 abaqus/6.14-2(default) mkl/10.3 plgrid/apps/r/3.5.3-intel15.0 abinit/7.10.4-intel13.1 mkl/13.1 plgrid/apps/raspa/2.0-gcc6.2.0 abinit/8.0.7-intel15.0 mkl/15.0(default) plgrid/apps/siesta/3.2-intel16.0 abinit/8.10.2-intel16.0.3 mode/7.12.1731(default) plgrid/apps/siesta/4.0.2-intel16.0 abinit/8.2.2-intel15.0 mode/7.5.387 plgrid/apps/siesta/4.0-intel16.0 abinit/8.4.4-intel16.0(default) mode/7.7.758 plgrid/apps/turbomole/5.10 abinit/8.8.3-intel16.0 molcas/7.9-gcc4.7.4(default) plgrid/apps/turbomole/6.3 adf/2014.01 molcas/8.0-gcc4.7.4 plgrid/apps/turbomole/6.6 adf/2014.10 molden/5.2-gcc4.9.2 plgrid/apps/turbomole/7.0 adf/2016.108 molden/5.7-gcc6.2.0(default) plgrid/apps/turbomole/7.1.1 adf/2017.105 molpro/2010.1.80-intel16.0 plgrid/apps/turbomole/7.3 adf/2017.110.r61742.0.718 molpro/2012.1.12-intel13.1(default) plgrid/apps/xaim/1.0 adf/2018.104 molpro/2012.1.57-intel13.1 plgrid/apps/xcrysden/1.5.60 adf/2019.102(default) mopac/2016 plgrid/libs/blacs/1.1 allinea-forge/6.1.2 mpc/1.0.3-gcc4.9.2 plgrid/libs/blacs/1.1-intel15.0 amber/14-intel15.0(default) mpc/1.1.0-gcc7.4.0(default) plgrid/libs/boost/1.59.0-gcc4.9.2 amber/tools18-gcc4.9.2 mpfr/3.1.3-gcc4.9.2 plgrid/libs/boost/1.62.0-gcc6.2.0 ansys/18.2 mpfr/4.0.2-gcc7.4.0(default) plgrid/libs/boost/1.68.0-gcc6.2.0 ansys/19.0 mrbayes/3.2.5-gcc5.1.0(default) plgrid/libs/fftw/2.1.5-intel15.0 argtable2/13-gcc4.9.2 mrbayes/3.2.6-gcc6.2.0 plgrid/libs/fftw/3.3.4-gcc4.7.4 aster/12.6.0-gcc4.9.2 mvapich2/2.1-gcc6.1.0 plgrid/libs/fftw/3.3.4-gcc4.9.2 atk/2.18.0-gcc4.9.2 mvapich2/2.1-intel15.0 plgrid/libs/fftw/3.3.4-intel15.0 atk-spi2/2.19.2-gcc4.9.2 namd/2.11-intel15.0 plgrid/libs/fftw/3.3.8-gcc7.4.0 autoconf/2.69 namd/2.13-intel16.0(default) plgrid/libs/fftw2/2.1.5 autodock/4.2.6(default) namd/2.7-intel15.0 plgrid/libs/fftw3/3.3.4 autodock_vina/1.1.2(default) namd/2.9-intel15.0 plgrid/libs/fftw-mpi/3.3.4-intel15.0 avogadro/1.1.1 nbo/6.0 plgrid/libs/fftw-mpi/3.3.4-intel_mpi_15.0 bagel/2018.07.04-git nbo/6.0.18a plgrid/libs/fftw-mpi/3.3.8-gcc7.4.0 beagle/2.1.2-gcc5.1.0(default) nbo/6.0.18a-g16b01 plgrid/libs/gmp/6.0.0-gcc4.9.2 beagle/3.0.2-gcc6.2.0 nbo/6.0-g09d01 plgrid/libs/gmp/6.1.2-gcc7.4.0 beast/2.5.1-with_JRE(default) nbo/6.0-g09e01 plgrid/libs/gsl/2.2.1-gcc6.2.0 binutils/2.25(default) nbo/6.0-orca4 plgrid/libs/lapack/3.6.0 binutils/2.28.1 nbo/current plgrid/libs/lapack/3.6.0-gcc4.9.2 bison/3.0.4 ncarg/6.3.0-intel15.0(default) plgrid/libs/lapack/3.6.0-intel15.0 blacs/1.1 nciplot/3.0-intel15.0 plgrid/libs/mkl/10.3 blacs/1.1-intel15.0 nco/4.4.8-intel15.0(default) plgrid/libs/mkl/13.1 blas/3.6.0 nco/4.5.2-intel15.0 plgrid/libs/mkl/15.0 blas/3.6.0-intel15.0 nco/4.6.0-beta05-intel15.0 plgrid/libs/mpfr/3.1.3-gcc4.9.2 boost/1.59.0-gcc4.9.2 netcdf/4.3.2-intel13.1 plgrid/libs/mpfr/4.0.2-gcc7.4.0 boost/1.62.0-gcc6.2.0 netcdf/4.3.3.1 plgrid/libs/netcdf/4.3.2-intel13.1 boost/1.68.0-gcc6.2.0(default) netcdf/4.3.3.1-gcc4.9.2 plgrid/libs/netcdf/4.3.3.1 cairo/1.14.2 netcdf/4.3.3.1-intel13.1 plgrid/libs/netcdf/4.3.3.1-gcc4.9.2 cairo/1.14.6-gcc4.9.2(default) netcdf/4.3.3.1-intel15.0 plgrid/libs/netcdf/4.3.3.1-intel13.1 cairomm/1.12.0-gcc4.9.2 netcdf/4.3.3.1-intel15.0dbg plgrid/libs/netcdf/4.3.3.1-intel15.0 castep/17.2-parallel netcdf/4.3.3.1-intel15.0-openmpi1.10.1 plgrid/libs/netcdf/4.3.3.1-intel15.0dbg castep/17.2-serial netcdf/4.4.1.1-gcc6.2.0 plgrid/libs/netcdf/4.3.3.1-intel15.0-openmpi1.10.1 castep/18.1-parallel netcdf/4.4.1-intel16.0 plgrid/libs/netcdf/4.4.1.1-gcc6.2.0 castep/18.1-serial netcdf/4.4.1-pgi16.5 plgrid/libs/netcdf/4.4.1-intel16.0 castep/19.11-parallel netcdf/4.6.2-gcc7.4.0(default) plgrid/libs/netcdf/4.4.1-pgi16.5 castep/19.11-serial netcdf-fortran/4.2-intel13.1 plgrid/libs/netcdf/4.6.2-gcc7.4.0 cfour/1.0-gcc5.1.0(default) netcdf-fortran/4.4.2-gcc4.9.2 plgrid/libs/openblas/0.2.14-gcc4.9.2 cfour/1.0-gcc7.4.0 netcdf-fortran/4.4.2-intel13.1 plgrid/libs/openblas/0.2.14-gcc5.1.0 cfour/2.1-gcc7.4.0 netcdf-fortran/4.4.2-intel15.0 plgrid/libs/openblas/0.2.15-gcc5.2.0 cfx/16.0 netcdf-fortran/4.4.2-intel15.0dbg plgrid/libs/openblas/0.2.20-gcc7.4.0 cfx/16.2 netcdf-fortran/4.4.2-intel15.0-openmpi1.10.1 plgrid/libs/opencv/3.0.0 cfx/17.2 netcdf-fortran/4.4.4-gcc6.2.0 plgrid/libs/petsc/3.6.3 cfx/18.2(default) netcdf-fortran/4.4.4-gcc7.4.0(default) plgrid/libs/petsc/3.6.3-intel15.0 cfx/19.0 netcdf-fortran/4.4.4-intel16.0 plgrid/libs/petsc/3.7.2-intel16.0 cfx/19.5 netcdf-fortran/4.4.4-pgi16.5 plgrid/libs/pixman/0.34.0-gcc4.9.2 cgal/4.6.2-gcc4.9.2 netcdf-python/1.2.1-gcc4.9.2 plgrid/libs/scalapack/2.0.2 clustal-omega/1.2.1-gcc4.9.2 netcdf-python/1.4.2-gcc7.4.0(default) plgrid/libs/scalapack/2.0.2-gcc4.9.2 clustalw/2.1-intel15.0 newton-x/2.0-gcc6.2.0 plgrid/libs/scalapack/2.0.2-intel15.0 cmake/3.10.2 nlopt/2.4.2-intel15.0 plgrid/tools/avogadro/1.1.1 cmake/3.13.4-gcc7.4.0(default) nwchem/6.5.26243-intel15.0 plgrid/tools/blas/3.6.0 cmake/3.2.1 nwchem/6.5-intel15.0(default) plgrid/tools/blas/3.6.0-intel15.0 cp2k/2.6.1-gcc4.9.2 nwchem/6.8-intel15.0 plgrid/tools/cmake/3.10.2 cpmd/3.15.3-intel15.0(default) octave/4.4.1-gcc7.4.0(default) plgrid/tools/cmake/3.13.4-gcc7.4.0 cpmd/4.1-gcc4.9.2 openbabel/2.3.2-gcc4.9.2 plgrid/tools/cmake/3.2.1 crystal09/2.0.1-intel13.1(default) openbabel/2.4.1 plgrid/tools/gcc/4.7.4 crystal09/2.0.1-intel15.0 openblas/0.2.14-gcc4.9.2 plgrid/tools/gcc/4.9.2 cuda/8.0 openblas/0.2.14-gcc5.1.0 plgrid/tools/gcc/5.1.0 cuda/9.1(default) openblas/0.2.15-gcc5.2.0 plgrid/tools/gcc/5.2.0 cuda-software/namd-2.13-intel16.0.3 openblas/0.2.20-gcc7.4.0(default) plgrid/tools/gcc/5.4.0 cuda-software/openblas-0.2.20-pgi18.10 opencv/3.0.0 plgrid/tools/gcc/6.1.0 cuda-software/openmpi-3.1.3-gcc7.4.0 openfoam/2.1.1-gcc4.7.4 plgrid/tools/gcc/6.2.0 cuda-software/openmpi-3.1.3-pgi18.10 openfoam/v1612+-gcc5.2.0 plgrid/tools/gcc/7.3.0 cuda-software/pgi-18.10 openmolcas/2018.08.29-git-gcc6.2.0 plgrid/tools/gcc/7.4.0 dalton/2015-intel13.1 openmpi/1.10.0-gcc5.2.0 plgrid/tools/geos/3.4.2-gcc4.9.2 dalton/2015-intel13.1-MXDIST openmpi/1.10.0-intel15.0 plgrid/tools/geos/3.4.2-intel15.0 dalton/2015-intel13.1-rspvec openmpi/1.10.1-intel15.0 plgrid/tools/gnuplot/5.0.5 darshan/3.1.5 openmpi/1.10.3-gcc6.1.0 plgrid/tools/intel/12.1 dbus/1.10.6-gcc4.9.2 openmpi/1.10.3-intel16.0 plgrid/tools/intel/13.1 dirac/16.0-gcc4.9.2 openmpi/1.10.3-pgi16.5 plgrid/tools/intel/15.0 dirac/17.0-gcc4.9.2-serial openmpi/1.8.4-gcc4.7.4 plgrid/tools/intel/16.0 dirac/18.0-gcc7.4.0(default) openmpi/1.8.4-gcc4.9.2 plgrid/tools/intel/16.0.3.210 dirac/18.0-intel2018 openmpi/1.8.4-gcc5.1.0 plgrid/tools/irods/4.0.3 elk/3.3.17-intel15.0 openmpi/1.8.4-intel13.1 plgrid/tools/java7/1.7.0_79 elk/4.0.15-intel16.0 openmpi/1.8.4-intel15.0 plgrid/tools/java8/1.8.0_65 elk/6.2.8-intel16.0 openmpi/1.8.5-gcc4.9.2 plgrid/tools/make/4.1 elpa/2013.11.008-gcc4.9.2 openmpi/1.8.8-gcc-x86 plgrid/tools/mercurial/3.7.1 elpa/2015.02.002-gcc4.9.2 openmpi/2.0.1-gcc6.2.0 plgrid/tools/mercurial/3.7.1-gcc4.9.2 elpa/2015.02.002-gcc5.1.0 openmpi/2.0.1-intel16.0 plgrid/tools/ncarg/6.3.0-intel15.0 espresso/5.4.0-intel16.0 openmpi/2.0.1-intel16.0-i8 plgrid/tools/nco/4.4.8-intel15.0 espresso/5.4.0-yambo-intel16.0 openmpi/2.1.0-gcc6.2.0 plgrid/tools/nco/4.5.2-intel15.0 espresso/6.2.1 openmpi/2.1.0-intel16.0 plgrid/tools/nco/4.6.0-beta05-intel15.0 espresso/6.3(default) openmpi/2.1.2-gcc6.2.0 plgrid/tools/netcdf-fortran/4.2-intel13.1 fds-smv/6.3.2-intel15.0 openmpi/2.1.3-gcc7.3.0 plgrid/tools/netcdf-fortran/4.4.2-gcc4.9.2 fds-smv/6.5.1-intel15.0 openmpi/3.1.3-gcc7.4.0(default) plgrid/tools/netcdf-fortran/4.4.2-intel13.1 fds-smv/6.5.3 openmpi/3.1.3-intel16.0.3 plgrid/tools/netcdf-fortran/4.4.2-intel15.0 fds-smv/6.5.3_v2-intel16.0.3.210 openmx/3.8.1-intel16.0 plgrid/tools/netcdf-fortran/4.4.2-intel15.0dbg fdtd/8.20.1731 openmx/3.8.4 plgrid/tools/netcdf-fortran/4.4.2-intel15.0-openmpi1.10.1 fftw/2.1.5-intel15.0 orca/2.9.1-intel13.1 plgrid/tools/netcdf-fortran/4.4.4-gcc6.2.0 fftw/3.3.4-gcc4.7.4 orca/3.0.3-intel13.1(default) plgrid/tools/netcdf-fortran/4.4.4-gcc7.4.0 fftw/3.3.4-gcc4.9.2 orca/4.0.0-intel16.0 plgrid/tools/netcdf-fortran/4.4.4-intel16.0 fftw/3.3.4-intel15.0 orca/4.0.1-intel16.0 plgrid/tools/netcdf-fortran/4.4.4-pgi16.5 fftw/3.3.8-gcc7.4.0 orca/4.1.1-openmpi-3.1.3 plgrid/tools/netcdf-python/1.2.1-gcc4.9.2 fftw2/2.1.5 pango/1.39.0-gcc4.9.2 plgrid/tools/netcdf-python/1.4.2-gcc7.4.0 fftw3/3.3.4 parmetis/4.0.3-intel15.0 plgrid/tools/openbabel/2.3.2-gcc4.9.2 fftw-mpi/3.3.4-intel15.0 pdb2pqr/2.0.0 plgrid/tools/openbabel/2.4.1 fftw-mpi/3.3.4-intel_mpi_15.0 peacemaker/2.5-gcc6.2.0 plgrid/tools/openmpi/1.10.0-gcc5.2.0 fftw-mpi/3.3.8-gcc7.4.0(default) petsc/3.6.3 plgrid/tools/openmpi/1.10.0-intel15.0 fftw-mvapich2/3.3.4-intel15.0 petsc/3.6.3-intel15.0 plgrid/tools/openmpi/1.10.1-intel15.0 flex/2.5.39(default) petsc/3.7.2-intel16.0 plgrid/tools/openmpi/1.10.3-gcc6.1.0 flexpde/6.3.9 pgi/15.3 plgrid/tools/openmpi/1.10.3-intel16.0 flexpde/6.4.0 pgi/16.5 plgrid/tools/openmpi/1.10.3-pgi16.5 flexpde/6.50 photoscan/1.2.6 plgrid/tools/openmpi/1.8.4-gcc4.7.4 fluent/16.0 photoscan/1.4.3 plgrid/tools/openmpi/1.8.4-gcc4.9.2 fluent/16.2 pixman/0.34.0-gcc4.9.2 plgrid/tools/openmpi/1.8.4-gcc5.1.0 fluent/17.2 plgrid/apps/abinit/7.10.4-intel13.1 plgrid/tools/openmpi/1.8.4-intel13.1 fluent/18.2(default) plgrid/apps/abinit/8.0.7-intel15.0 plgrid/tools/openmpi/1.8.4-intel15.0 fluent/19.0 plgrid/apps/abinit/8.10.2-intel16.0.3 plgrid/tools/openmpi/1.8.5-gcc4.9.2 fluent/19.5 plgrid/apps/abinit/8.2.2-intel15.0 plgrid/tools/openmpi/1.8.8-gcc-x86 fontconfig/2.11.94-gcc4.9.2 plgrid/apps/abinit/8.4.4-intel16.0 plgrid/tools/openmpi/2.0.1-gcc6.2.0 for_user/kgawar plgrid/apps/abinit/8.8.3-intel16.0 plgrid/tools/openmpi/2.0.1-intel16.0 freetype/2.6.2-gcc4.9.2 plgrid/apps/adf/2014.01 plgrid/tools/openmpi/2.0.1-intel16.0-i8 gamess/2014.12.05-R01-intel15.0(default) plgrid/apps/adf/2014.10 plgrid/tools/openmpi/2.1.0-gcc6.2.0 gamess/2014.12.05-R01-intel15.0_camm plgrid/apps/adf/2016.108 plgrid/tools/openmpi/2.1.0-intel16.0 gamess/2014.12.05-R01-intel15.0_debug plgrid/apps/adf/2017.105 plgrid/tools/openmpi/2.1.2-gcc6.2.0 gamess/2017.04.20-R01-intel16.0 plgrid/apps/adf/2017.110.r61742.0.718 plgrid/tools/openmpi/2.1.3-gcc7.3.0 gaussian/g03.E.01 plgrid/apps/adf/2018.104 plgrid/tools/openmpi/3.1.3-gcc7.4.0 gaussian/g09.B.01 plgrid/apps/adf/2019.102 plgrid/tools/openmpi/3.1.3-intel16.0.3 gaussian/g09.D.01 plgrid/apps/amber/14-intel15.0 plgrid/tools/pgi/15.3 gaussian/g09.D.01-justa plgrid/apps/amber/tools18-gcc4.9.2 plgrid/tools/pgi/16.5 gaussian/g09.E.01 plgrid/apps/ansys/18.2 plgrid/tools/prcc/15.0 gaussian/g16.A.03 plgrid/apps/ansys/19.0 plgrid/tools/prcpp/15.0 gaussian/g16.B.01 plgrid/apps/aster/12.6.0-gcc4.9.2 plgrid/tools/prftn/15.0 gaussian/g16.C.01(default) plgrid/apps/autodock/4.2.6 plgrid/tools/pymol/1.7.6 gcc/4.7.4 plgrid/apps/autodock_vina/1.1.2 plgrid/tools/python/2.7.13-gcc6.2.0 gcc/4.9.2 plgrid/apps/cfour/1.0-gcc5.1.0 plgrid/tools/python/2.7.15-gcc7.4.0 gcc/5.1.0 plgrid/apps/cfour/1.0-gcc7.4.0 plgrid/tools/python/2.7.15-intel16.0.3 gcc/5.2.0 plgrid/apps/cfour/2.1-gcc7.4.0 plgrid/tools/python/2.7.8-gcc4.9.2 gcc/5.4.0 plgrid/apps/cfx/16.0 plgrid/tools/python/2.7.8-gcc4.9.2-iSpec gcc/6.1.0 plgrid/apps/cfx/16.2 plgrid/tools/python/2.7.8-gcc4.9.2-meteo gcc/6.2.0 plgrid/apps/cfx/17.2 plgrid/tools/python/2.7.8-gcc4.9.2-pyyaml gcc/7.3.0 plgrid/apps/cfx/18.2 plgrid/tools/python/3.4.4-gcc5.2.0 gcc/7.4.0(default) plgrid/apps/cfx/19.0 plgrid/tools/python/3.6.2-gcc6.2.0 gdal/1.11.2-gcc4.9.2 plgrid/apps/cfx/19.5 plgrid/tools/python/3.6.8-gcc7.3.0 gdal/1.11.2-intel15.0(default) plgrid/apps/clustal-omega/1.2.1-gcc4.9.2 plgrid/tools/slepc/3.7.2-intel16.0 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- module load [nazwa_modułu] - ładuje moduł [nazwa_modułu]
$ module load intel/12.1 binutils/2.25 load complete. intel/12.1 load complete.
- module list - wyświetla załadowane moduły
$ module list Currently Loaded Modulefiles: 1) binutils/2.25(default) 2) intel/12.1
- module rm [nazwa_modułu] - usuwa załadowany moduł
$ module rm binutils binutils/2.25 unload complete $ module list Currently Loaded Modulefiles: 1) intel/12.1
- module purge - usuwa wszystkie moduły