Fix issue #154

src/somd2/runner/_repex.py

@@ -468,8 +468,40 @@ def save_openmm_state(self, index):
             .getState(getPositions=True, getVelocities=True)
         )
 
-        # Store the state.
-        self._openmm_states[index] = state
+        # Store positions, velocities, and box vectors as compact numpy arrays
+        # rather than the OpenMM State object, which serialises to XML when
+        # pickled and is orders of magnitude larger.
+        self._openmm_states[index] = {
+            "positions": state.getPositions(asNumpy=True),
+            "velocities": state.getVelocities(asNumpy=True),
+            "box": state.getPeriodicBoxVectors(asNumpy=True),
+        }
+
+    @staticmethod
+    def _apply_openmm_state(context, state):
+        """
+        Apply a saved OpenMM state to a context.
+
+        Parameters
+        ----------
+
+        context: openmm.Context
+            The OpenMM context to update.
+
+        state: dict or openmm.State
+            The state to apply. Dicts (new format) contain "positions",
+            "velocities", and "box" numpy arrays. A bare openmm.State is
+            accepted for backwards compatibility with old checkpoint files.
+        """
+        if isinstance(state, dict):
+            context.setPositions(state["positions"])
+            context.setVelocities(state["velocities"])
+            if state["box"] is not None:
+                context.setPeriodicBoxVectors(*state["box"])
+        else:
+            # Legacy openmm.State from checkpoint files written before this
+            # format change.
+            context.setState(state)
 
     def save_gcmc_state(self, index):
         """
@@ -520,7 +552,9 @@ def mix_states(self):
             # The state has changed.
             if i != state:
                 _logger.debug(f"Replica {i} seeded from state {state}")
-                self._dynamics[i].context().setState(self._openmm_states[state])
+                self._apply_openmm_state(
+                    self._dynamics[i].context(), self._openmm_states[state]
+                )
 
                 # Swap the water state in the GCMCSamplers.
                 if self._gcmc_samplers[i] is not None:
@@ -821,7 +855,9 @@ def __init__(self, system, config):
                 # Reset the OpenMM state, applying the last replica exchange
                 # mixing so the correct post-mix state is restored.
                 state = self._dynamics_cache._states[i]
-                dynamics.context().setState(self._dynamics_cache._openmm_states[state])
+                DynamicsCache._apply_openmm_state(
+                    dynamics.context(), self._dynamics_cache._openmm_states[state]
+                )
 
                 # Reset the GCMC water state and restore statistics.
                 if gcmc_sampler is not None:
@@ -1222,9 +1258,11 @@ def run(self):
             # Snapshot the pre-run state for crash recovery.
             if self._config.auto_fix_minimise:
                 for i, state in enumerate(self._dynamics_cache.get_states()):
-                    self._dynamics_cache._dynamics[
-                        i
-                    ]._d._pre_run_state = self._dynamics_cache._openmm_states[state]
+                    self._dynamics_cache._dynamics[i]._d._pre_run_state = (
+                        self._dynamics_cache._dynamics[i]
+                        .context()
+                        .getState(getPositions=True, getVelocities=True)
+                    )
 
             # This is a checkpoint cycle.
             if is_checkpoint:
@@ -1734,14 +1772,18 @@ def _compute_energies(self, index):
         # Loop over the states.
         for i in range(self._config.num_lambda):
             # Set the state.
-            dynamics.context().setState(self._dynamics_cache._openmm_states[i])
+            DynamicsCache._apply_openmm_state(
+                dynamics.context(), self._dynamics_cache._openmm_states[i]
+            )
             dynamics._d._clear_state()
 
             # Compute and store the energy for this state.
             energies[i] = dynamics.current_potential_energy().value()
 
         # Reset the state.
-        dynamics.context().setState(self._dynamics_cache._openmm_states[index])
+        DynamicsCache._apply_openmm_state(
+            dynamics.context(), self._dynamics_cache._openmm_states[index]
+        )
 
         return index, energies