More conservative response - block if verbosity is high enough.

Also default to medium
lab-cosmo · Nov 23, 2023 · 12af057 · 12af057
1 parent 884c780
commit 12af057
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Showing 3 changed files with 15 additions and 5 deletions.
diff --git a/ipi/engine/motion/dynamics.py b/ipi/engine/motion/dynamics.py
@@ -607,9 +607,14 @@ def pstep(self, level=0):
             dstrip(self.forces.vir), np.zeros(len(self.forces.vir))
         ):
             warning(
-                "Seems like no stress tensor was computed by the forcefield.",
+                "Forcefield returned a zero stress tensor. NPT simulation will likely make no sense",
                 verbosity.low,
             )
+            if verbosity.medium:
+                raise ValueError(
+                    "Zero stress terminates simulation for medium verbosity and above."
+                )
+
         self._stresscheck = False
 
         self.barostat.pstep(level)
@@ -748,9 +753,14 @@ def pstep(self, level=0):
             dstrip(self.forces.vir), np.zeros(len(self.forces.vir))
         ):
             warning(
-                "Seems like no stress tensor was computed by the forcefield.",
+                "Forcefield returned a zero stress tensor. NPT simulation will likely make no sense",
                 verbosity.low,
             )
+            if verbosity.medium:
+                raise ValueError(
+                    "Zero stress terminates simulation for medium verbosity and above."
+                )
+
         self._stresscheck = False
 
         self.barostat.pstep(level)

diff --git a/ipi/engine/simulation.py b/ipi/engine/simulation.py
@@ -97,9 +97,9 @@ def load_from_xml(
         simulation.bind(read_only)
 
         # echo the input file if verbose enough
-        if verbosity.level > 0:
+        if verbosity.low:
             print(" # i-PI loaded input file: ", fn_input)
-        if verbosity.level > 1:
+        elif verbosity.medium:
             print(" --- begin input file content ---")
             ifile = open(fn_input, "r")
             for line in ifile.readlines():

diff --git a/ipi/inputs/simulation.py b/ipi/inputs/simulation.py
@@ -103,7 +103,7 @@ class InputSimulation(Input):
             InputAttribute,
             {
                 "dtype": str,
-                "default": "low",
+                "default": "medium",
                 "options": ["quiet", "low", "medium", "high", "debug"],
                 "help": "The level of output on stdout.",
             },