Fixed memory leaks when minimizer fails

libraries/lbfgs/src/lbfgs.cpp

@@ -408,6 +408,7 @@ int lbfgs(
         pf = (lbfgsfloatval_t*)vecalloc(param.past * sizeof(lbfgsfloatval_t));
     }
 
+    try {
         /* Evaluate the function value and its gradient. */
         fx = cd.proc_evaluate(cd.instance, x, g, cd.n, 0);
         if (0. != param.orthantwise_c) {
@@ -613,6 +614,26 @@ int lbfgs(
              */
             step = 1.0;
         }
+    }
+    catch (...) {
+        vecfree(pf);
+
+        /* Free memory blocks used by this function. */
+        if (lm != NULL) {
+            for (i = 0;i < m;++i) {
+                vecfree(lm[i].s);
+                vecfree(lm[i].y);
+            }
+            vecfree(lm);
+        }
+        vecfree(pg);
+        vecfree(w);
+        vecfree(d);
+        vecfree(gp);
+        vecfree(g);
+        vecfree(xp);
+        throw;
+    }
 
 lbfgs_exit:
     /* Return the final value of the objective function. */

openmmapi/src/LocalEnergyMinimizer.cpp

@@ -105,12 +105,13 @@ static lbfgsfloatval_t evaluate(void *instance, const lbfgsfloatval_t *x, lbfgsf
 void LocalEnergyMinimizer::minimize(Context& context, double tolerance, int maxIterations) {
     const System& system = context.getSystem();
     int numParticles = system.getNumParticles();
-    lbfgsfloatval_t *x = lbfgs_malloc(numParticles*3);
-    if (x == NULL)
-        throw OpenMMException("LocalEnergyMinimizer: Failed to allocate memory");
     double constraintTol = context.getIntegrator().getConstraintTolerance();
     double workingConstraintTol = std::max(1e-4, constraintTol);
     double k = tolerance/workingConstraintTol;
+    lbfgsfloatval_t *x = lbfgs_malloc(numParticles*3);
+    if (x == NULL)
+        throw OpenMMException("LocalEnergyMinimizer: Failed to allocate memory");
+    try {
 
         // Initialize the minimizer.
 
@@ -182,6 +183,11 @@ void LocalEnergyMinimizer::minimize(Context& context, double tolerance, int maxI
                 }
             }
         }
+    }
+    catch (...) {
+        lbfgs_free(x);
+        throw;
+    }
     lbfgs_free(x);
     
     // If necessary, do a final constraint projection to make sure they are satisfied