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QuantumEspresso

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Description Content
module load chem/quantum_espresso
Availability BwForCluster_Chemistry
License Open Source
Citing P. Giannozzi, et al J.Phys.:Condens.Matter, 21, 395502 (2009)

http://dx.doi.org/10.1088/0953-8984/21/39/395502 (BibTeX format).

Links QE Homepage | General Documentation |

[ http://www.quantum-espresso.org/users-manual/specific-documentation/ User documentation of each specific package for further recommended citations]

Graphical Interface No
Plugins EPW

1 Description

Quantum Espresso (QE) is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modelling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
QE has evolved into a distribution of independent and inter-operable codes in the spirit of an open-source project. The QE distribution consists of a “historical” core set of components, and a set of plug-ins that perform more advanced tasks, plus a number of third-party packages designed to be inter-operable with the core components. Researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.
See Quantum Espresso Manifesto for more informations.

2 Versions and Availability

A list of versions currently available on the bwForCluster Chemistry can be obtained from the
Cluster Information System (CIS): On the command line of a particular bwHPC cluster a list of all available versions is displayed by command

$ module avail chem/quantum_espresso
-------------------------- /opt/bwhpc/common/modulefiles ---------------------------
chem/quantum_espresso/4.0.3_epw chem/quantum_espresso/5.1.2


3 Usage

3.1 Loading the module

You can load the default version of QE with command:

$ module load chem/quantum_espresso
$ module list
Currently Loaded Modulefiles:
  1) compiler/intel/14.0(default)          3) numlib/mkl/11.1.4(default)
  2) mpi/openmpi/1.8-intel-14.0(default)   4) chem/quantum_espresso/5.1.2

The default version 5.1.2 (example) was loaded.
If you wish to load a specific version you may do so by specifying the version explicitly, e.g.

$ module load chem/quantum_espresso/4.0.3_epw
$ module list
Currently Loaded Modulefiles:
  1) compiler/intel/14.0(default)          3) numlib/mkl/11.1.4(default)
  2) mpi/openmpi/1.8-intel-14.0(default)   4) chem/quantum_espresso/4.0.3_epw

to load version '4.0.3_epw' of QE.

3.2 Program Binaries / Versions

You can find the QE binaries in the 'bin' folder of the QE home destination folder.

3.2.1 Version 4.0.3_epw

This is version 4.0.3 of QE with included EPW.
EPW is the short name for "Electron-phonon Wannier". EPW is an open-source F90/MPI code which calculates properties related to the electron-phonon interaction using Density-Functional Perturbation Theory and Maximally Localized Wannier Functions.
More Infos about EPW.
This version of EPW is only available for QE version 4.0.3. Other versions are not capable to include this plugin.

$ ls -F $ESPRESSO_BIN_DIR
dynmat.x@  iotk@  iotk_print_kinds.x@  iotk.x@	matdyn.x@  ph.x@  pw.x@  q2r.x@
$ : EPW
$ ls -F $ESPRESSO_HOME/EPW-3.0.0/bin
epw.x@
  • all these files are symbolic links '@'
  • .x = executable file
  • After loading the QE module, the above environments are included in the global $PATH and $LD_LIBRARY_PATH, too.

3.2.2 Version 5.1.2

$ ls -F $ESPRESSO_BIN_DIR
average.x@    fqha.x@			      phcg.x@	       q2qstar.x@
band_plot.x@  generate_rVV10_kernel_table.x@  ph.x@	       q2r.x@
bands_FS.x@   generate_vdW_kernel_table.x@    plan_avg.x@      q2trans_fd.x@
bands.x@      initial_state.x@		      plotband.x@      q2trans.x@
bgw2pw.x@     iotk@			      plotproj.x@      sumpdos.x@
cppp.x@       iotk_print_kinds.x@	      plotrho.x@       turbo_davidson.x@
cp.x@	      iotk.x@			      pmw.x@	       turbo_lanczos.x@
d3.x@	      kpoints.x@		      pp.x@	       turbo_spectrum.x@
dist.x@       kvecs_FS.x@		      projwfc.x@       wannier_ham.x@
dos.x@	      lambda.x@			      pw2bgw.x@        wannier_plot.x@
dynmat.x@     ld1.x@			      pw2gw.x@	       wfck2r.x@
epsilon.x@    manypw.x@			      pw2wannier90.x@  wfdd.x@
ev.x@	      matdyn.x@			      pwcond.x@        xspectra.x@
fd_ef.x@      molecularpdos.x@		      pw_export.x@
fd_ifc.x@     neb.x@			      pwi2xsf.x@
fd.x@	      path_interpolation.x@	      pw.x@
  • all these files are symbolic links '@'
  • .x = executable file
  • After loading the QE module, the above environments are included in the global $PATH and $LD_LIBRARY_PATH, too.


3.3 Disk Usage

Please change to a local directory or to your local workspace (preferred) before starting your calculations.
'qe_repo' is an example name of a repository you created by using the command 'ws_allocate'.

$ cd $(ws_find qe_repo)
['your-id'-ae_repo-0]$ pwd
/work/workspace/scratch/'your-id'-qe_repo-0
['your-id'-qe_repo-0]$


4 Examples

4.1 bwHPC examples

You can copy a simple interactive example to your workspace and run it, using 'msub'

$ cd $(ws_find qe_repo)
$ cp $ESPRESSO_EXA_DIR/*.moab .
$ cp bwforcluster-quantum-example.moab myqejob.moab
§ vi myaejob.moab         # do your own modifications
$ msub myaejob.moab       # start job submission

4.1.1 Excerpt form Moab submit script

[...]
echo " "
echo "### Copying input files for job (if required):"
echo " "
cp $ESPRESSO_EXA_DIR/neb.in .

echo " "
echo "### Display internal Quantum_Espresso environments..."
echo " "
echo "ESPRESSO_BIN_DIR  = ${ESPRESSO_BIN_DIR}"
echo "ESPRESSO_EXA_DIR  = ${ESPRESSO_EXA_DIR}"
echo "ESPRESSO_VERSION  = ${ESPRESSO_VERSION}"
echo ""
echo "PARA_PREFIX      = ${PARA_PREFIX}"
echo "PARA_POSTFIX     = ${PARA_POSTFIX}"
echo "ESPRESSO_TMPDIR1 = ${ESPRESSO_TMPDIR}"
echo "ESPRESSO_PSEUDO  = ${ESPRESSO_PSEUDO}"

export ESPRESSO_TMPDIR=${TMP_WORK_DIR}
echo "ESPRESSO_TMPDIR2 = ${ESPRESSO_TMPDIR}"
export ESPRESSO_TMPDIR_ESPRESSO_PSEUDO
export TESTDIR=$(pwd)
echo " "
echo "### Calling neb command ..."
# NEB calculation. An example only.
echo "running NEB calculation example"
mpirun -np ${MOAB_PROCCOUNT} $ESPRESSO_BIN_DIR/neb.x -inp neb.in > neb.out 2>&1
[ "$?" -eq 0 ] && echo "all clean..." || echo "FEHLER"
[...]


5 QE-Specific Environments

To see a list of all QE environments set by the 'module load'-command use 'env | grep ESPRESSO'. Or use the command 'module display chem/quantum_espresso/version'.

5.1 Version 4.0.3 with EPW

$ env | grep ESPRESSO
ESPRESSO_BIN_DIR=/opt/bwhpc/common/chem/quantum_espresso/4.0.3_epw/bin
ESPRESSO_PSEUDO=/opt/bwhpc/common/chem/quantum_espresso/4.0.3_epw/pseudo/
ESPRESSO_HOME=/opt/bwhpc/common/chem/quantum_espresso/4.0.3_epw
ESPRESSO_VERSION=4.0.3_epw
ESPRESSO_EXA_DIR=/opt/bwhpc/common/chem/quantum_espresso/4.0.3_epw/bwhpc-examples

5.2 Version 5.1.2

$ env | grep ESPRESSO
ESPRESSO_BIN_DIR=/opt/bwhpc/common/chem/quantum_espresso/5.1.2/bin
ESPRESSO_PSEUDO=/opt/bwhpc/common/chem/quantum_espresso/5.1.2/pseudo/
ESPRESSO_HOME=/opt/bwhpc/common/chem/quantum_espresso/5.1.2
ESPRESSO_VERSION=5.1.2
ESPRESSO_EXA_DIR=/opt/bwhpc/common/chem/quantum_espresso/5.1.2/bwhpc-examples


6 Version-Specific Information

For a more detailed information specific to a specific QE version, see the information available via the module system with the command 'module help chem/quantum_espresso/version'.
For a small abstract what QE is about use the command 'module whatis chem/quantum_espresso/version'
Examples (default version)

$ module whatis chem/quantum_espresso/5.1.2
chem/quantum_espresso/5.1.2: Integrated suite of computer codes for 
   electronic-structure calculations and materials modeling at the nanoscale.
$ : 
$ module help chem/quantum_espresso/5.1.2
----------- Module Specific Help for 'chem/quantum_espresso/5.1.2' ---------------------------
Quantum ESPRESSO is an integrated suite of Open-Source computer codes 
for electronic-structure calculations and materials modeling at the nanoscale. 
It is based on density-functional theory, plane waves, and pseudopotentials.
[...]
Documentation:
*  Get started:
   http://www.quantum-espresso.org/users-manual/
*  Full manual:
   http://www.quantum-espresso.org/wp-content/uploads/Doc/user_guide.pdf
   and in the /opt/bwhpc/common/chem/quantum_espresso/5.1.2/Doc folder.
*  Quantum-Escpresso example-data can be found here:
   /opt/bwhpc/common/chem/quantum_espresso/5.1.2/'PROGRAM-NAME'/examples
*  bwHPC examples and a moab example script can be found here:
   /opt/bwhpc/common/chem/quantum_espresso/5.1.2/bwhpc-examples
[...]