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Block Code for DMRG
Overview
BLOCK Code for DMRG is an efficient variational wavefunction method program.
Version 1.1.0 is installed on the CSF.
Restrictions on use
Users must register their usage of the software at http://chemists.princeton.edu/chan/software/block-code-for-dmrg/ so that the authors can keep track of how many users they have.
Set up procedure
To access the software you must first load the modulefile:
# Parallel MPI version for small single-node multicore jobs module load apps/binapps/block/1.1.0 # Parallel MPI version for large multi-node multicore jobs module load apps/binapps/block/1.1.0-ib # Serial (1-core) version module load apps/binapps/block/1.1.0-serial
Running the application
Please do not run Block on the login node. Jobs should be submitted to the compute nodes via batch.
Serial batch job submission
Make sure you have the serial version of the modulefile loaded then create a batch submission script, for example:
#!/bin/bash #$ -S /bin/bash #$ -cwd # Job will run from the current directory #$ -V # Job will inherit current environment settings block.spin_adapted-serial input.dat > output.dat
Submit the jobscript using:
qsub scriptname
where scriptname is the name of your jobscript.
Single-node small parallel batch job submission
Make sure you have the MPI version of the modulefile loaded then create a batch submission script, for example:
#!/bin/bash #$ -S /bin/bash #$ -cwd # Job will run from the current directory #$ -V # Job will inherit current environment settings #$ -pe smp.pe 16 # Specify number of cores (2-24 allowed) for a single-node job # $NSLOTS is automatically set to the number of cores given above mpirun -n $NSLOTS block.spin_adapted input.dat > output.dat
Submit the jobscript using:
qsub scriptname
where scriptname is the name of your jobscript.
Multi-node large parallel batch job submission
Make sure you have the InfiniBand (ib) version of the modulefile loaded then create a batch submission script, for example:
#!/bin/bash #$ -S /bin/bash #$ -cwd # Job will run from the current directory #$ -V # Job will inherit current environment settings #$ -pe orte-24-ib.pe 48 # Minimum of 48 cores (2 nodes) and must be multiple of 24 # $NSLOTS is automatically set to the number of cores given above mpirun -n $NSLOTS block.spin_adapted input.dat > output.dat
Submit the jobscript using:
qsub scriptname
where scriptname is the name of your jobscript.
Further info
Updates
None.