diff --git a/test_harness/submit_short_jobs.bash b/test_harness/submit_short_jobs.bash index b1445361f098977f525662c869cbe1c6972c65c2..e4bacce407f1ba17965338d0e823c18cbc7c99ec 100755 --- a/test_harness/submit_short_jobs.bash +++ b/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 diff --git a/tools/run_sim.py b/tools/run_sim.py index 48ff8dc2c48358996da26eda5667dbe79c0559d2..84426fda6b26580562cc4e2130e43d246b3e781a 100644 --- a/tools/run_sim.py +++ b/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'],