HPC/Applications/atk: Difference between revisions
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== Module interference == | == Module interference == | ||
The [[HPC/Software/Modules/atk | atk]] module needs MPICH2 libraries (happily provided by [[../impi|Intel-MPI]]), and hence clashes with [[../vasp|VASP]], which uses [[../openmpi | OpenMPI]]. | |||
=== Intel-MPI vs. OpenMPI === | === Intel-MPI vs. OpenMPI === | ||
The [[HPC/Software/Modules/atk | atk]] module loads [[HPC/Software/Modules/impi | impi]] | The [[HPC/Software/Modules/atk | atk]] module loads [[HPC/Software/Modules/impi | impi]] "behind" [[HPC/Software/Modules/openmpi | openmpi]]. | ||
This trick exposes mpiexec.hydra from Intel-MPI, whereas ''all other MPI commands'' continue to refer to OpenMPI. | This trick exposes mpiexec.hydra from Intel-MPI, whereas ''all other MPI commands'' continue to refer to OpenMPI. | ||
Do not manually load OpenMPI or Intel-MPI unless you have a good reason to do so. | |||
=== ATK vs. VASP === | |||
Load vasp ''after'' atk. | |||
module load atk | module load atk | ||
… | … | ||
Revision as of 22:17, October 25, 2012
Parallel jobs
- See QuantumWise's Parallel Guide
- We use Intel-MPI instead of MPICH2, with the Hydra process manager instead of MPD. See the sample.job file for details:
$ATK_HOME/sample.job
Module interference
The atk module needs MPICH2 libraries (happily provided by Intel-MPI), and hence clashes with VASP, which uses OpenMPI.
Intel-MPI vs. OpenMPI
The atk module loads impi "behind" openmpi. This trick exposes mpiexec.hydra from Intel-MPI, whereas all other MPI commands continue to refer to OpenMPI.
Do not manually load OpenMPI or Intel-MPI unless you have a good reason to do so.
ATK vs. VASP
Load vasp after atk.
module load atk … module load vasp5 # … or other versions
Remote access from Windows
- Install ATK on your machine.
- You will need an ATK license to run VNL or atpkypthon. Choose one of the following to remotely access Carbon's licenses:
- Basic: Set up license forwarding using PuTTY.
- Advanced: Set up license forwarding using Cygwin.
- Configure ATK to use forwarded licenses.
To connect:
- Follow section Connecting to reach clogin.
- Start VNL or atkpython normally on your machine.
- Troubleshoot ATK licensing.