Do not allow standard barostats to be used with RPMDIntegrator

plugins/rpmd/platforms/cuda/src/CudaRpmdKernels.cpp

@@ -257,13 +257,8 @@ void CudaIntegrateRPMDStepKernel::computeForces(ContextImpl& context) {
         context.updateContextState();
         Vec3 finalBox[3];
         context.getPeriodicBoxVectors(finalBox[0], finalBox[1], finalBox[2]);
-        if (initialBox[0] != finalBox[0] || initialBox[1] != finalBox[1] || initialBox[2] != finalBox[2]) {
-            // A barostat was applied during updateContextState().  Adjust the particle positions in all the
-            // other copies to match this one.
-            
-            void* args[] = {&positions->getDevicePointer(), &cu.getPosq().getDevicePointer(), &cu.getAtomIndexArray().getDevicePointer(), &i};
-            cu.executeKernel(translateKernel, args, cu.getNumAtoms());
-        }
+        if (initialBox[0] != finalBox[0] || initialBox[1] != finalBox[1] || initialBox[2] != finalBox[2])
+            throw OpenMMException("Standard barostats cannot be used with RPMDIntegrator.  Use RPMDMonteCarloBarostat instead.");
         context.calcForcesAndEnergy(true, false, groupsNotContracted);
         void* copyFromContextArgs[] = {&cu.getForce().getDevicePointer(), &forces->getDevicePointer(), &cu.getVelm().getDevicePointer(),
                 &velocities->getDevicePointer(), &cu.getPosq().getDevicePointer(), &positions->getDevicePointer(), &cu.getAtomIndexArray().getDevicePointer(), &i};

plugins/rpmd/platforms/cuda/tests/TestCudaRpmd.cpp

@@ -38,11 +38,11 @@
 #include "openmm/Context.h"
 #include "openmm/CustomNonbondedForce.h"
 #include "openmm/HarmonicBondForce.h"
-#include "openmm/MonteCarloBarostat.h"
 #include "openmm/NonbondedForce.h"
 #include "openmm/Platform.h"
 #include "openmm/System.h"
 #include "openmm/RPMDIntegrator.h"
+#include "openmm/RPMDMonteCarloBarostat.h"
 #include "openmm/VirtualSite.h"
 #include "SimTKOpenMMUtilities.h"
 #include "sfmt/SFMT.h"
@@ -371,7 +371,7 @@ void testContractions() {
     system.addForce(bonds);
     NonbondedForce* nonbonded = new NonbondedForce();
     nonbonded->setCutoffDistance(cutoff);
-    nonbonded->setNonbondedMethod(NonbondedForce::PME);
+    nonbonded->setNonbondedMethod(NonbondedForce::CutoffPeriodic);
     nonbonded->setForceGroup(1);
     nonbonded->setReciprocalSpaceForceGroup(2);
     system.addForce(nonbonded);
@@ -491,11 +491,11 @@ void testWithBarostat() {
     system.addForce(bonds);
     NonbondedForce* nonbonded = new NonbondedForce();
     nonbonded->setCutoffDistance(cutoff);
-    nonbonded->setNonbondedMethod(NonbondedForce::PME);
+    nonbonded->setNonbondedMethod(NonbondedForce::CutoffPeriodic);
     nonbonded->setForceGroup(1);
     nonbonded->setReciprocalSpaceForceGroup(2);
     system.addForce(nonbonded);
-    system.addForce(new MonteCarloBarostat(0.5, temperature));
+    system.addForce(new RPMDMonteCarloBarostat(0.5, 10));
 
     // Create a cloud of molecules.
 

plugins/rpmd/platforms/opencl/src/OpenCLRpmdKernels.cpp

@@ -273,13 +273,8 @@ void OpenCLIntegrateRPMDStepKernel::computeForces(ContextImpl& context) {
         context.updateContextState();
         Vec3 finalBox[3];
         context.getPeriodicBoxVectors(finalBox[0], finalBox[1], finalBox[2]);
-        if (initialBox[0] != finalBox[0] || initialBox[1] != finalBox[1] || initialBox[2] != finalBox[2]) {
-            // A barostat was applied during updateContextState().  Adjust the particle positions in all the
-            // other copies to match this one.
-            
-            translateKernel.setArg<cl_int>(3, i);
-            cl.executeKernel(translateKernel, cl.getNumAtoms());
-        }
+        if (initialBox[0] != finalBox[0] || initialBox[1] != finalBox[1] || initialBox[2] != finalBox[2])
+            throw OpenMMException("Standard barostats cannot be used with RPMDIntegrator.  Use RPMDMonteCarloBarostat instead.");
         context.calcForcesAndEnergy(true, false, groupsNotContracted);
         copyFromContextKernel.setArg<cl_int>(7, i);
         cl.executeKernel(copyFromContextKernel, cl.getNumAtoms());

plugins/rpmd/platforms/opencl/tests/TestOpenCLRpmd.cpp

@@ -38,11 +38,11 @@
 #include "openmm/Context.h"
 #include "openmm/CustomNonbondedForce.h"
 #include "openmm/HarmonicBondForce.h"
-#include "openmm/MonteCarloBarostat.h"
 #include "openmm/NonbondedForce.h"
 #include "openmm/Platform.h"
 #include "openmm/System.h"
 #include "openmm/RPMDIntegrator.h"
+#include "openmm/RPMDMonteCarloBarostat.h"
 #include "openmm/VirtualSite.h"
 #include "SimTKOpenMMUtilities.h"
 #include "sfmt/SFMT.h"
@@ -372,7 +372,7 @@ void testContractions() {
     system.addForce(bonds);
     NonbondedForce* nonbonded = new NonbondedForce();
     nonbonded->setCutoffDistance(cutoff);
-    nonbonded->setNonbondedMethod(NonbondedForce::PME);
+    nonbonded->setNonbondedMethod(NonbondedForce::CutoffPeriodic);
     nonbonded->setForceGroup(1);
     nonbonded->setReciprocalSpaceForceGroup(2);
     system.addForce(nonbonded);
@@ -492,11 +492,11 @@ void testWithBarostat() {
     system.addForce(bonds);
     NonbondedForce* nonbonded = new NonbondedForce();
     nonbonded->setCutoffDistance(cutoff);
-    nonbonded->setNonbondedMethod(NonbondedForce::PME);
+    nonbonded->setNonbondedMethod(NonbondedForce::CutoffPeriodic);
     nonbonded->setForceGroup(1);
     nonbonded->setReciprocalSpaceForceGroup(2);
     system.addForce(nonbonded);
-    system.addForce(new MonteCarloBarostat(0.5, temperature));
+    system.addForce(new RPMDMonteCarloBarostat(0.5, 10));
 
     // Create a cloud of molecules.
 

plugins/rpmd/platforms/reference/src/ReferenceRpmdKernels.cpp

@@ -280,17 +280,8 @@ void ReferenceIntegrateRPMDStepKernel::computeForces(ContextImpl& context, const
         context.updateContextState();
         Vec3 finalBox[3];
         context.getPeriodicBoxVectors(finalBox[0], finalBox[1], finalBox[2]);
-        if (initialBox[0] != finalBox[0] || initialBox[1] != finalBox[1] || initialBox[2] != finalBox[2]) {
-            // A barostat was applied during updateContextState().  Adjust the particle positions in all the
-            // other copies to match this one.
-            
-            for (int j = 0; j < numParticles; j++) {
-                Vec3 delta = pos[j]-positions[i][j];
-                for (int k = 0; k < totalCopies; k++)
-                    if (k != i)
-                        positions[k][j] += delta;
-            }
-        }
+        if (initialBox[0] != finalBox[0] || initialBox[1] != finalBox[1] || initialBox[2] != finalBox[2])
+            throw OpenMMException("Standard barostats cannot be used with RPMDIntegrator.  Use RPMDMonteCarloBarostat instead.");
         positions[i] = pos;
         velocities[i] = vel;
         context.calcForcesAndEnergy(true, false, groupsNotContracted);

plugins/rpmd/platforms/reference/tests/TestReferenceRpmd.cpp

@@ -37,11 +37,11 @@
 #include "openmm/CMMotionRemover.h"
 #include "openmm/Context.h"
 #include "openmm/HarmonicBondForce.h"
-#include "openmm/MonteCarloBarostat.h"
 #include "openmm/NonbondedForce.h"
 #include "openmm/Platform.h"
 #include "openmm/System.h"
 #include "openmm/RPMDIntegrator.h"
+#include "openmm/RPMDMonteCarloBarostat.h"
 #include "openmm/VirtualSite.h"
 #include "SimTKOpenMMUtilities.h"
 #include "sfmt/SFMT.h"
@@ -255,7 +255,7 @@ void testContractions() {
     system.addForce(bonds);
     NonbondedForce* nonbonded = new NonbondedForce();
     nonbonded->setCutoffDistance(cutoff);
-    nonbonded->setNonbondedMethod(NonbondedForce::PME);
+    nonbonded->setNonbondedMethod(NonbondedForce::CutoffPeriodic);
     nonbonded->setForceGroup(1);
     nonbonded->setReciprocalSpaceForceGroup(2);
     system.addForce(nonbonded);
@@ -375,11 +375,11 @@ void testWithBarostat() {
     system.addForce(bonds);
     NonbondedForce* nonbonded = new NonbondedForce();
     nonbonded->setCutoffDistance(cutoff);
-    nonbonded->setNonbondedMethod(NonbondedForce::PME);
+    nonbonded->setNonbondedMethod(NonbondedForce::CutoffPeriodic);
     nonbonded->setForceGroup(1);
     nonbonded->setReciprocalSpaceForceGroup(2);
     system.addForce(nonbonded);
-    system.addForce(new MonteCarloBarostat(0.5, temperature));
+    system.addForce(new RPMDMonteCarloBarostat(0.5, 10));
 
     // Create a cloud of molecules.