Reduce max volume adjustment to avoid underflowing the box volume

GOMC-WSU · May 18, 2024 · 36a5b25 · 36a5b25
1 parent 6172338
commit 36a5b25
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Showing 3 changed files with 17 additions and 8 deletions.
diff --git a/src/BoxDimensions.cpp b/src/BoxDimensions.cpp
@@ -110,9 +110,13 @@ uint BoxDimensions::ShiftVolume(BoxDimensions &newDim, XYZ &scale, const uint b,
   // automatically reject to prevent errors.
   if ((newDim.halfAx.x[b] < rCut[b] || newDim.halfAx.y[b] < rCut[b] ||
        newDim.halfAx.z[b] < rCut[b] || newVolume < minVol[b])) {
-    std::cout << "WARNING!!! box shrunk below 2*Rcut! Auto-rejecting!\n";
-    std::cout << "AxisDimensions: " << newDim.GetAxis(b) << std::endl;
-    std::cout << "Exiting!\n";
+    std::cout << "WARNING!!! Box " << b
+              << " shrunk below 2*Rcut! Auto-rejecting!" << std::endl;
+    std::cout << "Volume was reduced from " << volume[b] << " to " << newVolume
+              << std::endl;
+    std::cout << "Old Axis Dimensions: " << axis.Get(b) << std::endl;
+    std::cout << "New Axis Dimensions: " << newDim.GetAxis(b) << std::endl;
+    std::cout << "Exiting!" << std::endl;
     exit(EXIT_FAILURE);
   }
   scale = newDim.axis.Get(b) / axis.Get(b);

diff --git a/src/BoxDimensionsNonOrth.cpp b/src/BoxDimensionsNonOrth.cpp
@@ -178,9 +178,13 @@ uint BoxDimensionsNonOrth::ShiftVolume(BoxDimensionsNonOrth &newDim, XYZ &scale,
   // automatically reject to prevent errors.
   if ((newDim.halfAx.x[b] < rCut[b] || newDim.halfAx.y[b] < rCut[b] ||
        newDim.halfAx.z[b] < rCut[b] || newVolume < minVol[b])) {
-    std::cout << "WARNING!!! box shrunk below 2*Rcut! Auto-rejecting!\n";
-    std::cout << "AxisDimensions: " << newDim.GetAxis(b) << std::endl;
-    std::cout << "Exiting!\n";
+    std::cout << "WARNING!!! Box " << b
+              << " shrunk below 2*Rcut! Auto-rejecting!" << std::endl;
+    std::cout << "Volume was reduced from " << volume[b] << " to " << newVolume
+              << std::endl;
+    std::cout << "Old Axis Dimensions: " << axis.Get(b) << std::endl;
+    std::cout << "New Axis Dimensions: " << newDim.GetAxis(b) << std::endl;
+    std::cout << "Exiting!" << std::endl;
     exit(EXIT_FAILURE);
   }
   scale = newDim.axis.Get(b) / axis.Get(b);

diff --git a/src/MoveSettings.cpp b/src/MoveSettings.cpp
@@ -254,8 +254,9 @@ void MoveSettings::Adjust(const uint box, const uint move, const uint kind) {
         scale[box][move][kind] *= 0.5;
       }
     }
-    // Warning: This will lead to have acceptance > 50%
-    double maxVolExchange = boxDimRef.volume[box] - boxDimRef.minVol[box];
+    // Warning: This could lead to an acceptance of > 50%
+    double maxVolExchange =
+        boxDimRef.volume[box] * 0.34 - boxDimRef.minVol[box];
     num::Bound<double>(scale[box][move][kind], 0.001, maxVolExchange - 0.001);
   }
 #endif