4 merge requests!368Update prace.md to document the change from qprace to qprod as the default...,!367Update prace.md to document the change from qprace to qprod as the default...,!366Update prace.md to document the change from qprace to qprod as the default...,!323extended-acls-storage-section
NWChem is compiled for parallel MPI execution. A standard procedure for MPI jobs applies. Sample jobscript (for Salomon on 24 threads):
NWChem is compiled for parallel MPI execution. A standard procedure for MPI jobs applies. A sample jobscript (for Salomon on 24 threads):
```bash
```bash
#PBS -A IT4I-0-0
#PBS -A IT4I-0-0
...
@@ -31,7 +31,7 @@ mpirun nwchem h2o.nw
...
@@ -31,7 +31,7 @@ mpirun nwchem h2o.nw
Refer to [the documentation][b] and set the following directives in the input file:
Refer to [the documentation][b] and set the following directives in the input file:
* MEMORY : controls the amount of memory NWChem will use
* MEMORY : controls the amount of memory NWChem will use
* SCRATCH_DIR : set this to a directory in [SCRATCH filesystem - Salomon][1] (or run the calculation completely in a scratch directory). For certain calculations, it might be advisable to reduce I/O by forcing "direct" mode, e.g. "scf direct"
* SCRATCH_DIR : set this to a directory in [SCRATCH filesystem - Salomon][1] (or run the calculation completely in a scratch directory). For certain calculations, it might be advisable to reduce I/O by forcing the `direct` mode, e.g. `scf direct`
