ShengBTE¶
ShengBTE is a solver for the Boltzmann transport equation for phonons.
ShengBTE is available as a module on Apocrita.
Usage¶
To run the default installed version of ShengBTE, simply load the
shengbte module:
module load shengbte
ShengBTE 2>file.err >file.out
For full usage documentation, see the README.md file.
Example jobs¶
Using the CONTROL file
ShengBTE jobs require a CONTROL file present in the working directory.
Serial job¶
Here is an example job running on 4 cores and 4GB of memory:
#!/bin/bash
#$ -cwd
#$ -j y
#$ -pe smp 4
#$ -l h_rt=1:0:0
#$ -l h_vmem=1G
module load shengbte
ShengBTE 2>file.err >file.out
Parallel job¶
Here is an example job running on 96 cores across 2 ddy nodes with MPI:
#!/bin/bash
#$ -cwd
#$ -j y
#$ -pe parallel 96
#$ -l infiniband=ddy-i
#$ -l h_rt=240:0:0
module load shengbte
mpirun -np ${NSLOTS} ShengBTE 2>file.err >file.out