increase walltime slack in md timeouts

Author: svandenhaute

psiflow/walkers/dynamic.py

@@ -54,7 +54,7 @@ def molecular_dynamics_yaff(
         command_unbuffer,
         command_printenv,
         command_write,
-        "timeout -s 15 {}s".format(int(walltime - 5 - 0.01 * walltime)),
+        "timeout -s 15 {}s".format(int(walltime - 0.05 * walltime)),
         "psiflow-md-yaff",
         "--device {}".format(device),
         "--ncores {}".format(ncores),
@@ -157,7 +157,7 @@ def molecular_dynamics_openmm(
         command_unbuffer,
         command_printenv,
         command_write,
-        "timeout -s 15 {}s".format(int(walltime - 5 - 0.01 * walltime)),
+        "timeout -s 15 {}s".format(int(walltime - 0.05 * walltime)),
         "psiflow-md-openmm",
         "--device {}".format(device),
         "--ncores {}".format(ncores),