Application Cookbook Recipes
Apache Airavata Applications and Available Resource List
Application | Resource List |
---|
Abinit | BigRed2 |
Amber_Sander | BigRed2, Stampede, Comet |
AutoDock | BigRed2 |
CP2K | BigRed2 |
Echo | BigRed2, Stampede, Comet |
Gamess | BigRed2, Gordon |
Gaussian | BigRed2, Comet, Gordon |
Gromacs | BigRed2, Stampede |
Lammps | BigRed2, Stampede, Comet |
NEK5000 | BigRed2 |
NWChem | Stampede, Comet |
Phasta_P | Stampede |
Quantum_Espresso | Stampede, Comet |
Tinker_Monte | Stampede |
WRF | Stampede |
Application Inputs
Inputs for all applications currently available in Airavata can be found in https://iu.box.com/s/9ztdby709kso8siachz16svn2y511nn7
Sample Application Recipes
Abinit
Module
- Name: Abinit
- Description: 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)
Interface
- Inputs:
- Pspgth-Input-File
- Tbase-Input-File-1
- Tbase-Input-File-2
- Outputs:
- Application-Out
- Standard-Error
- Standard-Out
Deployment
Resource | Executable Path | Application Parallelism | Module Load Commands |
---|
bigred2.uits.iu.edu | /N/soft/cle4/abinit/cpu/7.6.4/bin/abinit | CRAY_MPI | module swap PrgEnv-cray/5.2.40 PrgEnv-gnu/5.2.40; module load netcdf fftw abinit |
Amber_sander
- Name: Amber_Sander
- Description: Assisted Model Building with Energy Refinement MD Package
- Inputs:
- Heat-Restart-File
- Parameter-Topology-File
- Production-Control-File
- Outputs:
- Amber-Execution-log
- Amber-Execution-Summary
- Amber-Restart-File
- Amber-Trajectory-File
- Standard-Error
- Standard-Out
- Deployment
Resource | Executable Path | Application Parallelism | Module Load Commands |
---|
bigred2.uits.iu.edu | /N/soft/cle4/amber/gnu/mpi/12/amber12/bin/sander.MPI -O | MPI | module load amber/gnu/mpi/12; module swap PrgEnv-cray PrgEnv-gnu |
stampede.tacc.xsede.org | /opt/apps/intel13/mvapich2_1_9/amber/12.0/bin/sander.MPI -O | MPI | module load amber |
comet.sdsc.edu | /opt/amber/bin/sander.MPI | MPI | module load amber |
AutoDock
- Name: AutoDock
- Description: AutoDock suite of automated docking tools
- Inputs:
- HSG1-Maps-FLD
- Input-File-DAT
- Input-File-DPF
- Outputs:
- Standard-Error
- Standard-Out
- Deployment
Resource | Executable Path | Application Parallelism | Module Load Commands |
---|
bigred2.uits.iu.edu | /N/soft/cle4/autodock/4.2/bin/autodock4 | MPI | module load autodock/4.2 |
CP2K
- Name: CP2K
- Description: CP2K Test Application Module
- Inputs:
- Outputs:
- CP2K-Application-Output
- Standard-Error
- Standard-Out
- Deployment
Resource | Executable Path | Application Parallelism | Module Load Commands |
---|
comet.sdsc.edu | /opt/cp2k/bin/cp2k.popt | MPI | module load cp2k |
Echo
- Name: CP2K
- Description: A Simple Echo Application
- Inputs:
- Outputs:
- Standard-Error
- Standard-Out
- Deployment
Resource | Executable Path | Application Parallelism | Module Load Commands |
---|
bigred2.uits.iu.edu | /N/u/seagrid/BigRed2/production/app_wrappers/echo_wrapper.sh | SERIAL | |
stampede.tacc.xsede.org | /home1/02731/scigap/apps/echo_wrapper.sh | SERIAL | |
comet.sdsc.edu | /home/scigap/apps/echo_wrapper.sh | SERIAL | |