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Quantum Mechanics @en

Abinit

General Information

ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave or wavelet basis. ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulations using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors, based on Density-Functional Perturbation Theory, and many more properties. Excited states can be computed within the Many-Body Perturbation Theory (the GW approximation and the Bethe-Salpeter equation), and Time-Dependent Density Functional Theory (for molecules). In addition to the main ABINIT code, different utility programs are provided.  netcdf, bigdft, wannier90, etsf_io, libxc, etc. plugins are included. 7.0.4 version is installed.

How to send Abinit

The programs are in /software/bin/abinit. For instance, to execute abinit in the queue system scripts use

/software/bin/abinit/abinit < input.files > out.log

Depending on the number of cores asked to the queue system it will execute in parallel. The jobs can be also submitted with the interactive qsub command.

There are other utilities like aim, anaddb, band2eps, conducti, cut3d, lwf, macroave, mrgddb, mrggkk, newsp, optic, etc.

Benchmark

We have made a small benchmark with the 6.12.3 version.

System 1 cores 4 cores 8 cores
Xeon12 7218 2129 1045
Xeon8 7275 1918 1165
Itanium 8018 2082 1491
Opteron 17162 4877 2802

We observe that Abinit works fine in itanium and xeon nodes while in opteron nodes is slower.

More information

Abinit web page.

Online manuals.

ADF

General information

Amsterdam Density Functional (2016.01)

The ADF package is software for first-principles electronic structure calculations. ADF is used by academic and industrial researchers in such diverse fields as pharmacochemistry and materials science. It is particularly popular in the research areas of homogeneous and heterogeneous catalysis, inorganic chemistry, heavy element chemistry, various types of spectroscopy, and biochemistry. Key Benefits of ADF

  • Spectroscopic properties and environments for any type of molecule
  • Excels in transition and heavy metal compounds
  • Accurate, robust, and fast
  • Expert staff and active community
  • Uses Slater functions, beats Gaussians!

ADF can be used for finite systems (molecules) and periodic systems by using ADFBAND. ADF includes graphical interfaces and analysis tools available from Katramila server.

The Service has license for 4 cores.

How to use

To execute the graphical interfaces for input and result visualization use in Katramila:

adfview

To submit an ADF input name input.run created with adfinput program we recommend to use the send_adf

command:

<code>send_adf JOBNAME NODES PROCS[property] TIME MEM [``Otherqueue options'' ]
  • JOBNAME: Input name without the extension
  • NODES: Number of nodes
  • PROCS: Number of processors.
  • TIME: Requested time in hh:mm:ss format.
  • MEM: Memory in GB.
  • [“Otras opciones de Torque”] Other queue oprions.

Example

To submit the au_min2.run input file to 4 processors, with a 20 hours walltime and 4 GB of RAM use

send_adf au_min2.run 1 4 20:00:00 4

More information

ADF web page.

ADF documentation.

 

Scientific software

Quantum Mechanics

Katramila
(xeon,rh7,xeon20)
Guinness
(xeon,oxeon)
Kalk2017
(xeon,rh7,xeon28)
Abinit ok ok
ADF 2017.110 2017.110 2017.110
BigDFT ok ok
Casino 2.4 ok
Dirac 08 ok
Espresso ok ok
Gamess Jan 2009 ok
Gaussian 03 & 09 ok ok ok
Jaguar ok ok ok
MIKA .81 ok
NBO 5 ok
NWChem 6.3 ok ok
Orca 3.03  ok ok
PSI4 ok ok
Qbox ok ok
Qsite  ok ok ok
Siesta 2.0.1 ok
Siesta 3.0 ok
TB-LMTO 4.6 ok
Terachem ok
Turbomole 7.0  ok ok
VASP ok ok ok
Wien2K ok ok
Yambo 3.2.2 ok ok

BioChemistry / Molecular Mechanics

Katramila
(xeon,rh7,xeon20)
Guinness
(xeon,oxeon)
Kalk2017
(xeon,rh7,xeon28)
Amber ok ok
DL_POLY ok ok
Gromacs ok ok
Gulp 4.0 ok
LAMMPS ok
Macromodel ok ok ok
NAMD 2.6 ok
Towhee 7.0.2   ok

Mathematics

Katramila
(xeon,rh7,xeon20)
Guinness
(xeon,oxeon)
Kalk2017
(xeon,rh7,xeon28)
Coin-or ok ok
CPLEX ok ok
Grace 5.1.19 ok ok
Mathematica  8.0 ok ok
Matlab ok ok
Matplotlib ok
Octave 3.2.3 ok
Octave 3.2.4 ok
R, RCommander and RStudio 3.3.3 3.3.2 2.7.0
Scilab 5.1.1 ok
Scilab 5.2.2 ok

Genetics

Katramila
(xeon,rh7,xeon20)
Guinness
(xeon,oxeon)
Kalk2017
(xeon,rh7,xeon28)
ABySS ok
BEAST ok ok
BLAST ok
Blast2Go ok
Clean_reads ok
CLUMPP ok
Cufflinks ok
Genepop ok
IDBA-UD ok ok
MetAMOS ok
mpiBLAST ok
QIIME ok
SPAdes ok ok
Structure ok
TopHat ok
Trinity ok
USEARCH ok
Velvet ok

Visualization

Katramila
(xeon,rh7,xeon20)
Guinness
(xeon,oxeon)
Kalk2017
(xeon,rh7,xeon28)
Gaussview ok
Maestro ok ok
Molden ok ok ok
NX client ok
P4VASP ok
x2Go ok ok
XCrysDen ok
Xmakemol  ok ok
VMD ok ok

Other Software

Katramila
(xeon,rh7,xeon20)
Guinness
(xeon,oxeon)
Kalk2017
(xeon,rh7,xeon28)
GAP 4.4 ok
Gretl ok
HTK 3.4.1
NCL-NCAR ok
OOMMF  ok ok
PHENIX ok
SCIPION ok
STAR-CCM+ ok ok ok
WRF 3.1 ok

 

Terachem

General information

TeraChem 1.45 is general purpose quantum chemistry software designed to run on NVIDIA GPU architectures under a 64-bit Linux operating system. Some of TeraChem features include:

  • Full support for both NVIDIA Tesla and Fermi GPUs
  • Restricted Hartree-Fock and Kohn-Sham single point energy and gradient calculations
  • Various DFT functionals (BLYP, B3LYP, PBE, etc) and DFT grids (800-80,000 grid points per atom)
  • Empirical dispersion corrections (DFT-D)
  • Geometry optimization and transition state search (including constraints)
  • Ab initio molecular dynamics (NVE and NVT ensembles)
  • Support of multiple-GPU systems
  • Up to 1000 times faster than conventional CPU-based codes
  • Designed for large molecules – reads/writes PDB files directly
  • Optimization including geometric constraints
  • Improved mixed-precision for increased accuracy

How to send Terachem

send_terachem command exist to facilitate the job submision to the cluster.

More information

Terachem web page.

User guide.