QuantumChemistryCQoS
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Quantum Chemistry CQoS Working Notes
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This area is used for planning and discussion on the CQoS support for quantum chemistry applications.
Telecon info (recurring)
Time: 9 am PT / 11 am CT / 12 pm ET
Dial - 888-455-9076
Passcode - 96241
- Parameters to store in the database for each run, include the type and dimensionality
- time (float scalar)
- ??
- Chemistry dataflow overview
- Joe Kenny parameters
- Database Entities:
- Hardware Configuration
- Number of nodes {integer}
- Distributed memory parallel (MPI/DDI) tasks per node {integer}
- Threads per node {integer}
- SCF Configuration
- Use integral cache (GAMESS:disk, MPQC:memory) {boolean}
- Molecule Characterization
- Numbers of H,C,N,O atoms {integers}
- Numbers of other atom types (first row, third row transition, etc) {integers}
- Spin Multiplicity {integer}
- Performance Metric
- Execution time (seconds) {integer}
- Database Entities:
- Database library and components
- Downloads and other information: https://trac.mcs.anl.gov/projects/cca/wiki/cqos
- Component downloads: https://trac.mcs.anl.gov/projects/cca/wiki/cqosDownload
- Low-level infrastructure discussions (database tables, text file formats, TAU calls, etc.): http://wiki.mcs.anl.gov/cqos/index.php/CQoS_database_requirements
- Shared database info (at the University of Oregon)
- Analysis software
- Chemistry-relevant interfaces:
// File: chem-interface.sidl:
/** CQoSChem interface supports creation of performance databases and analysis of results by providing chemistry details. */
interface CQoSChemInterface extends CQoSInterface {
/** Add the molecule info
@param molecule. The Molecule object. */
void add_molecule( in Chemistry.MoleculeInterface molecule );
/** Add the model info
@param model. The Model object. */
void add_model( in Chemistry.QC.ModelInterface model );
/** Add integral descriptor info (for integrals or operators)
@param descriptor. The Descriptor details. */
void add_descr( in Chemistry.QC.GaussianBasis.DescrInterface descriptor );
}
/** CQoSMachine interface supports creation of performance databases and
analysis of results by providing machine details. */
interface CQoSMachineInterface extends CQoSInterface {
/** Add machine config info
@param machine_config. The Machine config details. */
void add_machine_config ( in ?? machine_config );
/** Add software config info
@param software_config. The Software config details. */
void add_software_config ( in ?? software_config );
}
/** CQoS interface supports creation of performance databases and
analysis of results. */
interface CQoSInterface extends gov.cca.Port {
/** Add a calculation record to the CQoS database
@param record The calculation record. */
void add_record( in gov.cca.TypeMap record );
/** Extend a calculation record to the CQoS database
@param record The calculation record. */
void extend_record( in gov.cca.TypeMap record );
/** Get recommended parallel machine configuration.
@param input The calculation input.
@return config The recommended configuration. */
gov.cca.TypeMap get_parallel_config( in gov.cca.TypeMap input );
}
- Back to the main CQoS page
- In preparation for getting database access at MCS, please apply for an account if you don't already have one at the URL: https://accounts.mcs.anl.gov/request.php
- Specify Boyana as the sponsor (username norris)
- For the project description, write a brief 2-3 sentence paragraph mentioning that this is collaborative work as part of the CQoS initiative in the TASCS SciDAC project.
- To reactivate your existing account, please use: https://accounts.mcs.anl.gov/reactivate.php
Created by: norris last modification: Tuesday 07 of October, 2008 [16:29:35 UTC] by norris
The original document is available at http://www.cca-forum.org/wiki/tiki-index.php?page=QuantumChemistryCQoS