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febrero, 2011:

Statistics

Monthly usage statistics about Arina and Péndulo. (más…)

Nola bidali Terachem

Sarrera

Torque script bat eraiki dezakezu kolara bidaltzeko edo send_terachem komandoa erabili

send_terachem

Terachem lanak bidaltzeko send_terachem agindua sortu dugu.

send_terachem JOBNAME TIME MEM [``Other queue options'']

non

JOBNAME: terachemren sarrera datuen fitxategia.
TIME: Kaluluaren denbora hh:mm:ss fromatuan
MEM: memoria Gb-etan eta unitatea adierazi gabe
[``Other queue options''] Kola sistemari pasa nahi zaizkion beste aukerak.

Adibideak

  • job1 inputa duen kalkulua memoria Gb batekoa eta denbora 4 ordu izanik.
send_terachem job1 04:00:00 1
  • job3 inputa duen kalkuluari memoria 8 Gb batekoa eta denbora 60 ordu izanik. Gainera 1234 lana bukatu ondoren abiatu daitekela soilik adieratzen dugu.
send_terachem job3 60:00:00 8  ``-W depend=afterany:1234''>
  • job3 inputa bidalzten dugu memoria 15 Gb-etakoa eta denbora 400 ordu izanik. Gainera, lana hasi eta bukatzean email bat bidaltzeko adierazten dugu nire.emaila@ehu.es helbidera.
send_terachem job3 400:00:00 15 ``-m be -M nire.emaila@ehu.es''

Terachem

Informazio orokorra

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

Nola bidali Terachem

send_terachem komandoa badago lanak klusterrera bildaltzeko prozesua errazteko.

Informazio gehiago

Página de Terachem.

Erabiltzailearen eskuliburua.

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.

Terachem

Información General

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

Cómo mandar Terachem

Existe el comando send_terachem para facilitar enviar trabajos al cluster

Más información

Página de Terachem.

Manual de usuario.

GSL

Liburutegi matematikoen 1.16 bertsioa. Hauek sortzen dituzte: ausazko zenbakiak, funtzio bereziak, fft, algebra lineala… guztira 1.000 funtzio baino gehiago.

Nola linkatzen diren jakiteko exekutatu

gsl-config

Informazio gehiago  GSL homepage.

GSL

Versión 1.16 de las librerías matemáticas generadoras de números aleatorios, funciones especiales, fft, álgebra lineal, funciones especiales,… y más de 1000 funciones en total.

Para información sobre las librerías y como enlazarlas usar el comando

gsl-config

Más información en GSL home page.