What software is available on Bridges; common errors with a given package.
You must get permission before you can use Gaussian on PSC systems.
Complete the form at https://www.psc.edu/user-resources/software/gaussian/permission-form?view=form
We will notify you when you have been granted access to Gaussian.
Check our software page at https://www.psc.edu/resources/software for the list of software installed on Bridges.
To run Gromacs on both GPUs and CPUs, use the same number of CPU tasks as GPUs. Thus, no matter how many nodes you use, set the value of the SBATCH option ntasks-per-node to 4 if you are using the K80 GPU nodes and to 2 if you are using the P100 GPU nodes.
You must also use the correct GROMACS module to insure that your compilation will work.
To use GPUs and CPUs, load a gromacs module with "gpu" in its name, similar to
module load gromacs/2018_gpu
To use just CPUs, load a gromacs module with "cpu" in its name, similar to
module load gromacs/2018_cpu
There are complete sample scripts for both cases in directory /opt/packages/examples/gromacs on Bridges.