Tools: fix short jobs script typo. Set default HBond cutoff to 7.5 angstroms in run_sim.py.

test_harness/submit_short_jobs.bash

@@ -111,9 +111,9 @@ pushd "${DATA_DIR}" &> /dev/null
 
 submit_job_mpi "slurm" "mpi" "zno_6912"
 
-submit_job_mpi "slurm" "mpi" "silica_6000_mpi"
+submit_job_mpi "slurm" "mpi" "silica_6000"
 
-submit_job_mpi "slurm" "mpi" "water_6540_mpi"
+submit_job_mpi "slurm" "mpi" "water_6540"
 
 popd &> /dev/null
 
@@ -125,10 +125,10 @@ if [ ! -d "${DATA_DIR}" ]; then
 fi
 pushd "${DATA_DIR}" &> /dev/null
 
-submit_job_mpi_gpu "slurm" "mpi+gpu" "zno_6912_mpi_gpu"
+submit_job_mpi_gpu "slurm" "mpi+gpu" "zno_6912"
 
-submit_job_mpi_gpu "slurm" "mpi+gpu" "silica_6000_mpi_gpu"
+submit_job_mpi_gpu "slurm" "mpi+gpu" "silica_6000"
 
-submit_job_mpi_gpu "slurm" "mpi+gpu" "water_6540_mpi_gpu"
+submit_job_mpi_gpu "slurm" "mpi+gpu" "water_6540"
 
 popd &> /dev/null

tools/run_sim.py

@@ -584,7 +584,7 @@ if __name__ == '__main__':
                 'tabulate_long_range': ['0'],
                 'vlist_buffer': ['0.0'],
                 'nbrhood_cutoff': ['5.0'],
-                'hbond_cutoff': ['0.0'],
+                'hbond_cutoff': ['7.5'],
                 'thb_cutoff': ['0.001'],
                 'bond_graph_cutoff': ['0.3'],
                 'charge_method': ['0'],