Bug fix

platforms/cuda/src/kernels/gpu.cpp

@@ -2473,7 +2473,7 @@ void gpuReorderAtoms(gpuContext gpu)
     float minx = posq[0].x, maxx = posq[0].x;
     float miny = posq[0].y, maxy = posq[0].y;
     float minz = posq[0].z, maxz = posq[0].z;
-    if (gpu->sim.nonbondedMethod == PERIODIC)
+    if (gpu->sim.nonbondedMethod == PERIODIC || gpu->sim.nonbondedMethod == EWALD || gpu->sim.nonbondedMethod == PARTICLE_MESH_EWALD)
     {
         minx = miny = minz = 0.0;
         maxx = gpu->sim.periodicBoxSizeX;
@@ -2523,7 +2523,7 @@ void gpuReorderAtoms(gpuContext gpu)
             molPos[i].y /= atoms.size();
             molPos[i].z /= atoms.size();
         }
-        if (gpu->sim.nonbondedMethod == PERIODIC)
+        if (gpu->sim.nonbondedMethod == PERIODIC || gpu->sim.nonbondedMethod == EWALD || gpu->sim.nonbondedMethod == PARTICLE_MESH_EWALD)
         {
             // Move each molecule position into the same box.
 

platforms/cuda/tests/TestCudaNonbondedForce.cpp

@@ -559,14 +559,6 @@ void testBlockInteractions(bool periodic) {
                         dy -= (float)(floor(0.5+dy/boxSize)*boxSize);
                         dz -= (float)(floor(0.5+dz/boxSize)*boxSize);
                     }
-                    if (dx*dx+dy*dy+dz*dz < cutoff*cutoff) {
-                        dx = pos2.x-center1.x;
-                        dy = pos2.y-center1.y;
-                        dz = pos2.z-center1.z;
-                        dx = max(0.0f, abs(dx)-gridSize1.x);
-                        dy = max(0.0f, abs(dy)-gridSize1.y);
-                        dz = max(0.0f, abs(dz)-gridSize1.z);
-                    }
                     ASSERT(dx*dx+dy*dy+dz*dz > cutoff*cutoff);
                 }
             }