diff --git a/plugins/cudaCoord/Coordination.cu b/plugins/cudaCoord/Coordination.cu
index 862292f021..e338631ae5 100644
--- a/plugins/cudaCoord/Coordination.cu
+++ b/plugins/cudaCoord/Coordination.cu
@@ -23,6 +23,7 @@
 #include "plumed/core/Colvar.h"
 #include "plumed/tools/NeighborList.h"
 #include "plumed/tools/SwitchingFunction.h"
+#include "plumed/tools/Communicator.h"
 
 #include "cudaHelpers.cuh"
 // #include "ndReduction.h"
@@ -46,8 +47,10 @@
 
 using std::cerr;
 
-// #define vdbg(...) std::cerr << __LINE__ << ":" << #__VA_ARGS__ << " " <<
-// (__VA_ARGS__) << '\n'
+
+#define hdbg(...) __LINE__ << ":" #__VA_ARGS__ " = " << (__VA_ARGS__) << '\n'
+// #define vdbg(...) std::cerr << __LINE__ << ":" << #__VA_ARGS__ << " " << (__VA_ARGS__) << '\n'
+#define vdbg(...) std::cerr << hdbg(__VA_ARGS__)
 #define vdbg(...)
 
 namespace PLMD {
@@ -110,6 +113,8 @@ template <typename calculateFloat> class CudaCoordination : public Colvar {
   PLMD::GPU::ortoPBCs<calculateFloat> myPBC;
 
   bool pbc{true};
+  /// THis is used to not launch 3 times the same thing with MPI
+  bool const mpiActive{true};
   void setUpPermanentGPUMemory();
 
   enum class calculationMode { self, dual, pair, none };
@@ -168,105 +173,120 @@ void CudaCoordination<calculateFloat>::registerKeywords (Keywords &keys) {
 
 template <typename calculateFloat>
 CudaCoordination<calculateFloat>::~CudaCoordination() {
-  cudaStreamDestroy (streamDerivatives);
-  cudaStreamDestroy (streamVirial);
-  cudaStreamDestroy (streamCoordination);
+  if(mpiActive) {
+    cudaStreamDestroy (streamDerivatives);
+    cudaStreamDestroy (streamVirial);
+    cudaStreamDestroy (streamCoordination);
+  }
 }
 
 template <typename calculateFloat>
 void CudaCoordination<calculateFloat>::calculate() {
-  constexpr unsigned dataperthread = 4;
-  if (pbc) {
-    //myPBC is used in the three calculation mode functions
-    // Only ortho as now
-    auto box = getBox();
-
-    myPBC.X = box (0, 0);
-    myPBC.Y = box (1, 1);
-    myPBC.Z = box (2, 2);
-    makeWhole();
-  }
-  auto positions = getPositions();
-  /***************************copying data on the GPU**************************/
-  CUDAHELPERS::plmdDataToGPU (cudaPositions, positions, streamDerivatives);
-  /***************************copying data on the GPU**************************/
-
-  // number of things to be reduced
-  size_t t2br = 0;
-
-  switch (mode) {
-  case calculationMode::self:
-    t2br = doSelf();
-    break;
-  case calculationMode::dual:
-    t2br = doDual();
-    break;
-  case calculationMode::pair:
-    t2br = doPair();
-    break;
-  case calculationMode::none:
-    // throw"this should not have been happened"
-    break;
-  }
-
-  /**************************accumulating the results**************************/
-
-  cudaDeviceSynchronize();
   Tensor virial;
   double coordination;
-  auto deriv = std::vector<Vector> (positions.size());
-  CUDAHELPERS::plmdDataFromGPU (cudaDerivatives, deriv, streamDerivatives);
-
-  auto N = t2br;
-
-  while (N > 1) {
-    size_t runningThreads = CUDAHELPERS::threadsPerBlock (
-                              ceil (double (N) / dataperthread), maxReductionNumThreads);
+  auto deriv = std::vector<Vector> (getPositions().size());
+  if(mpiActive) {
+    constexpr unsigned dataperthread = 4;
+    if (pbc) {
+      //myPBC is used in the three calculation mode functions
+      // Only ortho as now
+      auto box = getBox();
+
+      myPBC.X = box (0, 0);
+      myPBC.Y = box (1, 1);
+      myPBC.Z = box (2, 2);
+      makeWhole();
+    }
+    auto positions = getPositions();
+    /***************************copying data on the GPU**************************/
+    CUDAHELPERS::plmdDataToGPU (cudaPositions, positions, streamDerivatives);
+    /***************************copying data on the GPU**************************/
 
-    unsigned nGroups = ceil (double (N) / (runningThreads * dataperthread));
+    // number of things to be reduced
+    size_t t2br = 0;
 
-    reductionMemoryVirial.resize (9 * nGroups);
-    reductionMemoryCoord.resize (nGroups);
+    switch (mode) {
+    case calculationMode::self:
+      t2br = doSelf();
+      break;
+    case calculationMode::dual:
+      t2br = doDual();
+      break;
+    case calculationMode::pair:
+      t2br = doPair();
+      break;
+    case calculationMode::none:
+      // throw"this should not have been happened"
+      break;
+    }
 
-    dim3 ngroupsVirial (nGroups, 9);
-    CUDAHELPERS::doReductionND<dataperthread> (
-      thrust::raw_pointer_cast (cudaVirial.data()),
-      thrust::raw_pointer_cast (reductionMemoryVirial.data()),
-      N,
-      ngroupsVirial,
-      runningThreads,
-      streamVirial);
+    /**************************accumulating the results**************************/
+
+    cudaDeviceSynchronize();
+    CUDAHELPERS::plmdDataFromGPU (cudaDerivatives, deriv, streamDerivatives);
+
+    auto N = t2br;
+    // if (N>1){
+    //maybe if N=1 it is more efficient to not do the reduction
+    //or to sneakily invert the two groups
+    do {
+      size_t runningThreads = CUDAHELPERS::threadsPerBlock (
+                                ceil (double (N) / dataperthread), maxReductionNumThreads);
+
+      unsigned nGroups = ceil (double (N) / (runningThreads * dataperthread));
+
+      reductionMemoryVirial.resize (9 * nGroups);
+      reductionMemoryCoord.resize (nGroups);
+
+      dim3 ngroupsVirial (nGroups, 9);
+      CUDAHELPERS::doReductionND<dataperthread> (
+        thrust::raw_pointer_cast (cudaVirial.data()),
+        thrust::raw_pointer_cast (reductionMemoryVirial.data()),
+        N,
+        ngroupsVirial,
+        runningThreads,
+        streamVirial);
+
+      CUDAHELPERS::doReduction1D<dataperthread> (
+        thrust::raw_pointer_cast (cudaCoordination.data()),
+        thrust::raw_pointer_cast (reductionMemoryCoord.data()),
+        N,
+        nGroups,
+        runningThreads,
+        streamCoordination);
+
+      if (nGroups == 1) {
+        CUDAHELPERS::plmdDataFromGPU (
+          reductionMemoryVirial, virial, streamVirial);
+        // TODO:find a way to stream this
+        coordination = reductionMemoryCoord[0];
+      } else {
+        reductionMemoryVirial.swap (cudaVirial);
+        reductionMemoryCoord.swap (cudaCoordination);
+      }
 
-    CUDAHELPERS::doReduction1D<dataperthread> (
-      thrust::raw_pointer_cast (cudaCoordination.data()),
-      thrust::raw_pointer_cast (reductionMemoryCoord.data()),
-      N,
-      nGroups,
-      runningThreads,
-      streamCoordination);
-
-    if (nGroups == 1) {
-      CUDAHELPERS::plmdDataFromGPU (
-        reductionMemoryVirial, virial, streamVirial);
-      // TODO:find a way to stream this
-      coordination = reductionMemoryCoord[0];
-    } else {
-      reductionMemoryVirial.swap (cudaVirial);
+      N = nGroups;
+    } while (N > 1);
+    // }else {
+    //   CUDAHELPERS::plmdDataFromGPU (
+    //       cudaVirial, virial, streamVirial);
+    //     // TODO:find a way to stream this
+    //     coordination = cudaCoordination[0];
+    // }
+
+    // in this way we do not resize with additional memory allocation
+    if (reductionMemoryCoord.size() > cudaCoordination.size()) {
       reductionMemoryCoord.swap (cudaCoordination);
     }
-
-    N = nGroups;
-  }
-
-  // in this way we do not resize with additional memory allocation
-  if (reductionMemoryCoord.size() > cudaCoordination.size()) {
-    reductionMemoryCoord.swap (cudaCoordination);
-  }
-  if (reductionMemoryVirial.size() > cudaVirial.size()) {
-    reductionMemoryVirial.swap (cudaVirial);
+    if (reductionMemoryVirial.size() > cudaVirial.size()) {
+      reductionMemoryVirial.swap (cudaVirial);
+    }
+    // this ensures that the memory is fully in the host ram
+    cudaDeviceSynchronize();
   }
-  // this ensures that the memory is fully in the host ram
-  cudaDeviceSynchronize();
+  comm.Bcast (coordination, 0);
+  comm.Bcast (virial, 0);
+  comm.Bcast (deriv, 0);
   for (unsigned i = 0; i < deriv.size(); ++i) {
     setAtomsDerivatives (i, deriv[i]);
   }
@@ -449,7 +469,8 @@ getCoordDual (const unsigned natActive,
               const PLMD::GPU::ortoPBCs<calculateFloat> myPBC,
               const calculateFloat *coordActive,
               const calculateFloat *coordLoop,
-              const unsigned *trueIndexes,
+              const unsigned *trueIndexesActive,
+              const unsigned *trueIndexesLoop,
               calculateFloat *ncoordOut,
               calculateFloat *devOut,
               calculateFloat *virialOut) {
@@ -468,7 +489,7 @@ getCoordDual (const unsigned natActive,
   }
   // we try working with less global memory possible, so we set up a bunch of
   // temporary variables
-  const unsigned idx = trueIndexes[i];
+  const unsigned idx = trueIndexesActive[i];
   // local results
   calculateFloat mydevX = 0.0;
   calculateFloat mydevY = 0.0;
@@ -497,7 +518,7 @@ getCoordDual (const unsigned natActive,
     // const unsigned j = threadIdx.y + blockIdx.y * blockDim.y;
 
     // Safeguard
-    if (idx == trueIndexes[j]) {
+    if (idx == trueIndexesLoop[j]) {
       continue;
     }
 
@@ -555,7 +576,8 @@ getDerivDual (const unsigned natLoop,
               const PLMD::GPU::ortoPBCs<calculateFloat> myPBC,
               const calculateFloat *coordLoop,
               const calculateFloat *coordActive,
-              const unsigned *trueIndexes,
+              const unsigned *trueIndexesLoop,
+              const unsigned *trueIndexesActive,
               calculateFloat *devOut) {
   // auto sdata = shared_memory_proxy<calculateFloat>();
   // // loading shared memory
@@ -572,24 +594,13 @@ getDerivDual (const unsigned natLoop,
   }
   // we try working with less global memory possible, so we set up a bunch of
   // temporary variables
-  const unsigned idx = trueIndexes[i];
+  const unsigned idx = trueIndexesActive[i];
   // local results
   calculateFloat mydevX = 0.0;
   calculateFloat mydevY = 0.0;
   calculateFloat mydevZ = 0.0;
   calculateFloat mycoord = 0.0;
-  // the previous version used static array for myVirial and d
-  // using explicit variables guarantees that this data will be stored in
-  // registers
-  calculateFloat myVirial_0 = 0.0;
-  calculateFloat myVirial_1 = 0.0;
-  calculateFloat myVirial_2 = 0.0;
-  calculateFloat myVirial_3 = 0.0;
-  calculateFloat myVirial_4 = 0.0;
-  calculateFloat myVirial_5 = 0.0;
-  calculateFloat myVirial_6 = 0.0;
-  calculateFloat myVirial_7 = 0.0;
-  calculateFloat myVirial_8 = 0.0;
+
   // local calculation aid
   const calculateFloat x = coordActive[X (i)];
   const calculateFloat y = coordActive[Y (i)];
@@ -602,7 +613,7 @@ getDerivDual (const unsigned natLoop,
     // const unsigned j = threadIdx.y + blockIdx.y * blockDim.y;
 
     // Safeguard
-    if (idx == trueIndexes[j]) {
+    if (idx == trueIndexesLoop[j]) {
       continue;
     }
 
@@ -645,6 +656,7 @@ size_t CudaCoordination<calculateFloat>::doDual() {
                    thrust::raw_pointer_cast (cudaPositions.data()),
                    thrust::raw_pointer_cast (cudaPositions.data()) + 3 * atomsInA,
                    thrust::raw_pointer_cast (cudaTrueIndexes.data()),
+                   thrust::raw_pointer_cast (cudaTrueIndexes.data()) + atomsInA,
                    thrust::raw_pointer_cast (cudaCoordination.data()),
                    thrust::raw_pointer_cast (cudaDerivatives.data()),
                    thrust::raw_pointer_cast (cudaVirial.data()));
@@ -660,6 +672,7 @@ size_t CudaCoordination<calculateFloat>::doDual() {
                    thrust::raw_pointer_cast (cudaPositions.data()),
                    thrust::raw_pointer_cast (cudaPositions.data()) + 3 * atomsInA,
                    thrust::raw_pointer_cast (cudaTrueIndexes.data()),
+                   thrust::raw_pointer_cast (cudaTrueIndexes.data()) + atomsInA,
                    thrust::raw_pointer_cast (cudaDerivatives.data()) + 3 * atomsInA);
   } else {
     getCoordDual<false><<<ngroupsA,
@@ -673,6 +686,7 @@ size_t CudaCoordination<calculateFloat>::doDual() {
                    thrust::raw_pointer_cast (cudaPositions.data()),
                    thrust::raw_pointer_cast (cudaPositions.data()) + 3 * atomsInA,
                    thrust::raw_pointer_cast (cudaTrueIndexes.data()),
+                   thrust::raw_pointer_cast (cudaTrueIndexes.data()) + atomsInA,
                    thrust::raw_pointer_cast (cudaCoordination.data()),
                    thrust::raw_pointer_cast (cudaDerivatives.data()),
                    thrust::raw_pointer_cast (cudaVirial.data()));
@@ -688,6 +702,7 @@ size_t CudaCoordination<calculateFloat>::doDual() {
                    thrust::raw_pointer_cast (cudaPositions.data()),
                    thrust::raw_pointer_cast (cudaPositions.data()) + 3 * atomsInA,
                    thrust::raw_pointer_cast (cudaTrueIndexes.data()),
+                   thrust::raw_pointer_cast (cudaTrueIndexes.data()) + atomsInA,
                    thrust::raw_pointer_cast (cudaDerivatives.data()) + 3 * atomsInA);
   }
   return atomsInA;
@@ -834,7 +849,10 @@ size_t CudaCoordination<calculateFloat>::doPair() {
 
 template <typename calculateFloat>
 CudaCoordination<calculateFloat>::CudaCoordination (const ActionOptions &ao)
-  : PLUMED_COLVAR_INIT (ao) {
+  : PLUMED_COLVAR_INIT (ao),
+    //mpiActive is const
+    mpiActive( comm.Get_rank()== 0) {
+
   std::vector<AtomNumber> GroupA;
   parseAtomList ("GROUPA", GroupA);
   std::vector<AtomNumber> GroupB;
@@ -927,7 +945,7 @@ CudaCoordination<calculateFloat>::CudaCoordination (const ActionOptions &ao)
     calculateFloat invr0 = 1.0 / r0_;
     switchingParameters.invr0_2 = invr0 * invr0;
     constexpr bool dostretch = true;
-    if (dostretch) {
+    if (dostretch && mpiActive) {
       std::vector<calculateFloat> inputs = {0.0, dmax * invr0};
 
       thrust::device_vector<calculateFloat> inputZeroMax (2);
@@ -945,50 +963,64 @@ CudaCoordination<calculateFloat>::CudaCoordination (const ActionOptions &ao)
       switchingParameters.stretch = 1.0 / (resZeroMax[0] - resZeroMax[1]);
       switchingParameters.shift = -resZeroMax[1] * switchingParameters.stretch;
     }
+    comm.Bcast (switchingParameters.dmaxSQ,0);
+    comm.Bcast (switchingParameters.invr0_2,0);
+    comm.Bcast (switchingParameters.stretch,0);
+    comm.Bcast (switchingParameters.shift,0);
+    comm.Bcast (switchingParameters.nn,0);
+    comm.Bcast (switchingParameters.mm,0);
+
   }
 
   checkRead();
-  cudaStreamCreate (&streamDerivatives);
-  cudaStreamCreate (&streamVirial);
-  cudaStreamCreate (&streamCoordination);
-  setUpPermanentGPUMemory();
-
-  maxReductionNumThreads = min (1024, maxNumThreads);
-
-  cudaFuncAttributes attr;
-  // the kernels are heavy on registers, this adjust the maximum number of
-  // threads accordingly
-  switch (mode) {
-  case calculationMode::self:
-    if (pbc) {
-      cudaFuncGetAttributes (&attr, &getSelfCoord<true, calculateFloat>);
-    } else {
-      cudaFuncGetAttributes (&attr, &getSelfCoord<false, calculateFloat>);
-    }
-    break;
-  case calculationMode::dual:
-    if (pbc) {
-      cudaFuncGetAttributes (&attr, &getDerivDual<true, calculateFloat>);
-      maxNumThreads = min (attr.maxThreadsPerBlock, maxNumThreads);
-      cudaFuncGetAttributes (&attr, &getCoordDual<true, calculateFloat>);
-    } else {
-      cudaFuncGetAttributes (&attr, &getDerivDual<false, calculateFloat>);
-      maxNumThreads = min (attr.maxThreadsPerBlock, maxNumThreads);
-      cudaFuncGetAttributes (&attr, &getCoordDual<false, calculateFloat>);
-    }
-    break;
-  case calculationMode::pair:
-    if (pbc) {
-      cudaFuncGetAttributes (&attr, &getCoordPair<true, calculateFloat>);
-    } else {
-      cudaFuncGetAttributes (&attr, &getCoordPair<false, calculateFloat>);
+  if (mpiActive) {
+
+    cudaStreamCreate (&streamDerivatives);
+    cudaStreamCreate (&streamVirial);
+    cudaStreamCreate (&streamCoordination);
+
+    setUpPermanentGPUMemory();
+
+    maxReductionNumThreads = min (1024, maxNumThreads);
+
+    cudaFuncAttributes attr;
+    // the kernels are heavy on registers, this adjust the maximum number of
+    // threads accordingly
+    switch (mode) {
+    case calculationMode::self:
+      if (pbc) {
+        cudaFuncGetAttributes (&attr, &getSelfCoord<true, calculateFloat>);
+      } else {
+        cudaFuncGetAttributes (&attr, &getSelfCoord<false, calculateFloat>);
+      }
+      break;
+    case calculationMode::dual:
+      if (pbc) {
+        cudaFuncGetAttributes (&attr, &getDerivDual<true, calculateFloat>);
+        maxNumThreads = min (attr.maxThreadsPerBlock, maxNumThreads);
+        cudaFuncGetAttributes (&attr, &getCoordDual<true, calculateFloat>);
+      } else {
+        cudaFuncGetAttributes (&attr, &getDerivDual<false, calculateFloat>);
+        maxNumThreads = min (attr.maxThreadsPerBlock, maxNumThreads);
+        cudaFuncGetAttributes (&attr, &getCoordDual<false, calculateFloat>);
+      }
+      break;
+    case calculationMode::pair:
+      if (pbc) {
+        cudaFuncGetAttributes (&attr, &getCoordPair<true, calculateFloat>);
+      } else {
+        cudaFuncGetAttributes (&attr, &getCoordPair<false, calculateFloat>);
+      }
+      break;
+    case calculationMode::none:
+      // throw"this should not have been happened"
+      break;
     }
-    break;
-  case calculationMode::none:
-    // throw"this should not have been happened"
-    break;
+    maxNumThreads = min (attr.maxThreadsPerBlock, maxNumThreads);
   }
-  maxNumThreads = min (attr.maxThreadsPerBlock, maxNumThreads);
+  comm.Bcast (maxNumThreads, 0);
+  comm.Bcast (maxReductionNumThreads, 0);
+
 
   log << "  contacts are counted with cutoff (dmax)="
       << sqrt (switchingParameters.dmaxSQ)
diff --git a/plugins/cudaCoord/Readme.md b/plugins/cudaCoord/Readme.md
index cc45e22519..a8c1ecd182 100644
--- a/plugins/cudaCoord/Readme.md
+++ b/plugins/cudaCoord/Readme.md
@@ -7,6 +7,42 @@ This is the optimized version of the lesson that I presented in the [plumed-scho
 The files `cudaHelpers.cuh` and `cudaHelpers.cu` contains a few support functions for helping in interfacing `PLMD::Vector` and `PLMD::Tensor` with Cuda's thrust,
 along with the reduction functions baked with Cuda's cub building blocks and their drivers.
 
+### Compile
+
+
+
+##### as developer
+  
+With a ready to run plumed:
+  - `nvcc-MakeFile.sh`
+  - `make`
+
+In this way you do not need to recompile everithing if you change part of the sources
+
+you may need to specify the SM of your GPU by modifying the `Makefile`, for example with:
+
+```Makefile
+NVCCCFLAGS = -dc -dlto --gpu-architecture=sm_75 
+NVCCLDFLAGS = -shared -dlto --gpu-architecture=sm_75 
+```
+If you are using a T1000
+
+#### as a user
+
+Running `nvcc-mklib.sh` should be enought to get the `CudaCoordination.so`.
+
+you may need to uncomment and modifly the lines
+```bash
+#compile="$compile --gpu-architecture=sm_75 "
+#link_command="$link_command -shared -dlto --gpu-architecture=sm_75"
+```
+near the bottom of the script
+
+### How to tests
+
+ - `cd regtest; ln -s ../../../regtest/scripts .`
+ - `make check`
+
 ## Limitations
 
 `CUDACOORDINATION` and `CUDACOORDINATIONFLOAT` work more or less as the standard `COORDINATION`, except from:
diff --git a/plugins/cudaCoord/nvcc-mklib.sh b/plugins/cudaCoord/nvcc-mklib.sh
index 4074cc85d6..2dd8bf67a0 100755
--- a/plugins/cudaCoord/nvcc-mklib.sh
+++ b/plugins/cudaCoord/nvcc-mklib.sh
@@ -62,6 +62,13 @@ for opt in -f; do
   link_command=${link_command//${opt}/-Xcompiler ${opt}}
 done
 
+#this may be necessary for succesfully run on your GPU
+# search your GPU here https://developer.nvidia.com/cuda-gpus and specify sm_number
+# where "number" is the compute capability with no dots (the T1000 has CC of 7.5, so you write sm_75)
+
+#compile="$compile --gpu-architecture=sm_75 "
+#link_command="$link_command -shared -dlto --gpu-architecture=sm_75"
+
 eval "$compile" -o "$obj" "$file" && \
 eval "$compile" -o "ndReduction.o" "ndReduction.cu" && \
 eval "$link_command" -o "$lib" "ndReduction.o" "$obj"
diff --git a/plugins/cudaCoord/regtest/cudatestWB/rt-double-multiple-nopbc/plumed.dat b/plugins/cudaCoord/regtest/cudatestWB/rt-double-multiple-nopbc/plumed.dat
index 637f7c4d0a..e4933349c1 100644
--- a/plugins/cudaCoord/regtest/cudatestWB/rt-double-multiple-nopbc/plumed.dat
+++ b/plugins/cudaCoord/regtest/cudatestWB/rt-double-multiple-nopbc/plumed.dat
@@ -1,16 +1,16 @@
 LOAD FILE=../../../../CudaCoordination.so
-gpu: CUDACOORDINATION GROUPA=1-108,1-108 GROUPB=1-108,1-108  R_0=1 NOPBC
-gpu512: CUDACOORDINATION GROUPA=1-108,1-108 GROUPB=1-108,1-108  R_0=1 THREADS=512 NOPBC
-gpu256: CUDACOORDINATION GROUPA=1-108,1-108 GROUPB=1-108,1-108  R_0=1 THREADS=256 NOPBC
-gpu128: CUDACOORDINATION GROUPA=1-108,1-108 GROUPB=1-108,1-108  R_0=1 THREADS=128 NOPBC
-gpu64: CUDACOORDINATION GROUPA=1-108,1-108 GROUPB=1-108,1-108  R_0=1 THREADS=64 NOPBC
-cpu: COORDINATION GROUPA=1-108,1-108 GROUPB=1-108,1-108  R_0=1 NOPBC
+gpu:    CUDACOORDINATION GROUPA=108-1:-1,108-50:-1,1-49 GROUPB=1-108,1-108  R_0=1 NOPBC
+gpu512: CUDACOORDINATION GROUPA=108-1:-1,108-50:-1,1-49 GROUPB=1-108,1-108  R_0=1 THREADS=512 NOPBC
+gpu256: CUDACOORDINATION GROUPA=108-1:-1,108-50:-1,1-49 GROUPB=1-108,1-108  R_0=1 THREADS=256 NOPBC
+gpu128: CUDACOORDINATION GROUPA=108-1:-1,108-50:-1,1-49 GROUPB=1-108,1-108  R_0=1 THREADS=128 NOPBC
+gpu64:  CUDACOORDINATION GROUPA=108-1:-1,108-50:-1,1-49 GROUPB=1-108,1-108  R_0=1 THREADS=64 NOPBC
+cpu:        COORDINATION GROUPA=108-1:-1,108-50:-1,1-49 GROUPB=1-108,1-108  R_0=1 NOPBC
 
-diff: CUSTOM ARG=gpu,cpu FUNC=y-x PERIODIC=NO
+diff:    CUSTOM ARG=gpu,cpu    FUNC=y-x PERIODIC=NO
 diff512: CUSTOM ARG=gpu512,cpu FUNC=y-x PERIODIC=NO
 diff256: CUSTOM ARG=gpu256,cpu FUNC=y-x PERIODIC=NO
 diff128: CUSTOM ARG=gpu128,cpu FUNC=y-x PERIODIC=NO
-diff64: CUSTOM ARG=gpu64,cpu FUNC=y-x PERIODIC=NO
+diff64:  CUSTOM ARG=gpu64,cpu  FUNC=y-x PERIODIC=NO
 
 #PRINT ARG=gpu,cpu FILE=colvar FMT=%8.4f STRIDE=1
 PRINT ARG=diff FILE=colvar FMT=%8.4f STRIDE=1
diff --git a/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-1-all/Makefile b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-1-all/Makefile
new file mode 100644
index 0000000000..3703b27cea
--- /dev/null
+++ b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-1-all/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-1-all/colvar.reference b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-1-all/colvar.reference
new file mode 100644
index 0000000000..c970655d55
--- /dev/null
+++ b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-1-all/colvar.reference
@@ -0,0 +1,11 @@
+#! FIELDS time diff
+ 0.000000  -0.0000
+ 1.000000   0.0000
+ 2.000000   0.0000
+ 3.000000   0.0000
+ 4.000000  -0.0000
+ 5.000000  -0.0000
+ 6.000000  -0.0000
+ 7.000000  -0.0000
+ 8.000000  -0.0000
+ 9.000000  -0.0000
diff --git a/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-1-all/config b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-1-all/config
new file mode 100644
index 0000000000..4566ecaeb5
--- /dev/null
+++ b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-1-all/config
@@ -0,0 +1,11 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz traj-ortho.xyz"
+
+plumed_regtest_after() {
+  {
+    echo '#! FIELDS time parameter cpu-gpu'
+    awk 'NR>1{print $1, $2, $4-$3} ' <deriv
+  } >deriv_delta
+}
+extra_files="../../trajectories/traj-ortho.xyz"
diff --git a/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-1-all/deriv_delta.reference b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-1-all/deriv_delta.reference
new file mode 100644
index 0000000000..97e28edfc1
--- /dev/null
+++ b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-1-all/deriv_delta.reference
@@ -0,0 +1,3361 @@
+#! FIELDS time parameter cpu-gpu
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diff --git a/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-1-all/plumed.dat b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-1-all/plumed.dat
new file mode 100644
index 0000000000..ad6ee06603
--- /dev/null
+++ b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-1-all/plumed.dat
@@ -0,0 +1,29 @@
+LOAD FILE=../../../../CudaCoordination.so
+#R_0=1   means automatic dmax=6.81292 > 3 (half box size)
+#R_0=0.4 means automatic dmax=2.72517 < 3 (half box size)
+#using R_0!=1 also tests that no "1" are accidentally slipped into the various 1/r0
+#MM=14 tests the MM!=2*NN part of the Coordination
+#at time of writing this ONLY even NN and MM work
+#the trajectory here has 3 different dimensions for x,y and z, so it tests also that
+
+gpu:    CUDACOORDINATION GROUPA=25 GROUPB=@mdatoms  NN=6 MM=14 R_0=0.4
+gpu512: CUDACOORDINATION GROUPA=25 GROUPB=@mdatoms  NN=6 MM=14 R_0=0.4 THREADS=512
+gpu256: CUDACOORDINATION GROUPA=25 GROUPB=@mdatoms  NN=6 MM=14 R_0=0.4 THREADS=256
+gpu128: CUDACOORDINATION GROUPA=25 GROUPB=@mdatoms  NN=6 MM=14 R_0=0.4 THREADS=128
+gpu64:  CUDACOORDINATION GROUPA=25 GROUPB=@mdatoms  NN=6 MM=14 R_0=0.4 THREADS=64
+cpu:        COORDINATION GROUPA=25 GROUPB=@mdatoms  NN=6 MM=14 R_0=0.4 
+#if the switch is to be explicitly written, then D_MAX is not automatically set!!!
+#SWITCH={RATIONAL R_0=0.4 D_0=0 NN=6} 
+
+diff: CUSTOM ARG=gpu,cpu FUNC=y-x PERIODIC=NO
+diff512: CUSTOM ARG=gpu512,cpu FUNC=y-x PERIODIC=NO
+diff256: CUSTOM ARG=gpu256,cpu FUNC=y-x PERIODIC=NO
+diff128: CUSTOM ARG=gpu128,cpu FUNC=y-x PERIODIC=NO
+diff64: CUSTOM ARG=gpu64,cpu FUNC=y-x PERIODIC=NO
+
+PRINT ARG=gpu,cpu FILE=colvars FMT=%8.4f STRIDE=1
+PRINT ARG=diff FILE=colvar FMT=%8.4f STRIDE=1
+PRINT ARG=diff512,diff256,diff128,diff64 FILE=threadsDifferences FMT=%8.4f STRIDE=1
+
+DUMPDERIVATIVES ARG=gpu,cpu FILE=deriv FMT=%8.5f
+FLUSH STRIDE=1
diff --git a/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-1-all/threadsDifferences.reference b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-1-all/threadsDifferences.reference
new file mode 100644
index 0000000000..8f4a844940
--- /dev/null
+++ b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-1-all/threadsDifferences.reference
@@ -0,0 +1,11 @@
+#! FIELDS time diff512 diff256 diff128 diff64
+ 0.000000  -0.0000  -0.0000  -0.0000  -0.0000
+ 1.000000   0.0000   0.0000   0.0000   0.0000
+ 2.000000   0.0000   0.0000   0.0000   0.0000
+ 3.000000   0.0000   0.0000   0.0000   0.0000
+ 4.000000  -0.0000  -0.0000  -0.0000  -0.0000
+ 5.000000  -0.0000  -0.0000  -0.0000  -0.0000
+ 6.000000  -0.0000  -0.0000  -0.0000  -0.0000
+ 7.000000  -0.0000  -0.0000  -0.0000  -0.0000
+ 8.000000  -0.0000  -0.0000  -0.0000  -0.0000
+ 9.000000  -0.0000  -0.0000  -0.0000  -0.0000
diff --git a/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-all-1/Makefile b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-all-1/Makefile
new file mode 100644
index 0000000000..3703b27cea
--- /dev/null
+++ b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-all-1/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-all-1/colvar.reference b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-all-1/colvar.reference
new file mode 100644
index 0000000000..c970655d55
--- /dev/null
+++ b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-all-1/colvar.reference
@@ -0,0 +1,11 @@
+#! FIELDS time diff
+ 0.000000  -0.0000
+ 1.000000   0.0000
+ 2.000000   0.0000
+ 3.000000   0.0000
+ 4.000000  -0.0000
+ 5.000000  -0.0000
+ 6.000000  -0.0000
+ 7.000000  -0.0000
+ 8.000000  -0.0000
+ 9.000000  -0.0000
diff --git a/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-all-1/config b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-all-1/config
new file mode 100644
index 0000000000..4566ecaeb5
--- /dev/null
+++ b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-all-1/config
@@ -0,0 +1,11 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz traj-ortho.xyz"
+
+plumed_regtest_after() {
+  {
+    echo '#! FIELDS time parameter cpu-gpu'
+    awk 'NR>1{print $1, $2, $4-$3} ' <deriv
+  } >deriv_delta
+}
+extra_files="../../trajectories/traj-ortho.xyz"
diff --git a/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-all-1/deriv_delta.reference b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-all-1/deriv_delta.reference
new file mode 100644
index 0000000000..97e28edfc1
--- /dev/null
+++ b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-all-1/deriv_delta.reference
@@ -0,0 +1,3361 @@
+#! FIELDS time parameter cpu-gpu
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diff --git a/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-all-1/plumed.dat b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-all-1/plumed.dat
new file mode 100644
index 0000000000..92fde92aa4
--- /dev/null
+++ b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-all-1/plumed.dat
@@ -0,0 +1,29 @@
+LOAD FILE=../../../../CudaCoordination.so
+#R_0=1   means automatic dmax=6.81292 > 3 (half box size)
+#R_0=0.4 means automatic dmax=2.72517 < 3 (half box size)
+#using R_0!=1 also tests that no "1" are accidentally slipped into the various 1/r0
+#MM=14 tests the MM!=2*NN part of the Coordination
+#at time of writing this ONLY even NN and MM work
+#the trajectory here has 3 different dimensions for x,y and z, so it tests also that
+
+gpu:    CUDACOORDINATION GROUPA=@mdatoms GROUPB=10  NN=6 MM=14 R_0=0.4
+gpu512: CUDACOORDINATION GROUPA=@mdatoms GROUPB=10  NN=6 MM=14 R_0=0.4 THREADS=512
+gpu256: CUDACOORDINATION GROUPA=@mdatoms GROUPB=10  NN=6 MM=14 R_0=0.4 THREADS=256
+gpu128: CUDACOORDINATION GROUPA=@mdatoms GROUPB=10  NN=6 MM=14 R_0=0.4 THREADS=128
+gpu64:  CUDACOORDINATION GROUPA=@mdatoms GROUPB=10  NN=6 MM=14 R_0=0.4 THREADS=64
+cpu:        COORDINATION GROUPA=@mdatoms GROUPB=10  NN=6 MM=14 R_0=0.4 
+#if the switch is to be explicitly written, then D_MAX is not automatically set!!!
+#SWITCH={RATIONAL R_0=0.4 D_0=0 NN=6} 
+
+diff: CUSTOM ARG=gpu,cpu FUNC=y-x PERIODIC=NO
+diff512: CUSTOM ARG=gpu512,cpu FUNC=y-x PERIODIC=NO
+diff256: CUSTOM ARG=gpu256,cpu FUNC=y-x PERIODIC=NO
+diff128: CUSTOM ARG=gpu128,cpu FUNC=y-x PERIODIC=NO
+diff64: CUSTOM ARG=gpu64,cpu FUNC=y-x PERIODIC=NO
+
+PRINT ARG=gpu,cpu FILE=colvars FMT=%8.4f STRIDE=1
+PRINT ARG=diff FILE=colvar FMT=%8.4f STRIDE=1
+PRINT ARG=diff512,diff256,diff128,diff64 FILE=threadsDifferences FMT=%8.4f STRIDE=1
+
+DUMPDERIVATIVES ARG=gpu,cpu FILE=deriv FMT=%8.5f
+FLUSH STRIDE=1
diff --git a/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-all-1/threadsDifferences.reference b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-all-1/threadsDifferences.reference
new file mode 100644
index 0000000000..8f4a844940
--- /dev/null
+++ b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-all-1/threadsDifferences.reference
@@ -0,0 +1,11 @@
+#! FIELDS time diff512 diff256 diff128 diff64
+ 0.000000  -0.0000  -0.0000  -0.0000  -0.0000
+ 1.000000   0.0000   0.0000   0.0000   0.0000
+ 2.000000   0.0000   0.0000   0.0000   0.0000
+ 3.000000   0.0000   0.0000   0.0000   0.0000
+ 4.000000  -0.0000  -0.0000  -0.0000  -0.0000
+ 5.000000  -0.0000  -0.0000  -0.0000  -0.0000
+ 6.000000  -0.0000  -0.0000  -0.0000  -0.0000
+ 7.000000  -0.0000  -0.0000  -0.0000  -0.0000
+ 8.000000  -0.0000  -0.0000  -0.0000  -0.0000
+ 9.000000  -0.0000  -0.0000  -0.0000  -0.0000
diff --git a/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-mpi/Makefile b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-mpi/Makefile
new file mode 100644
index 0000000000..3703b27cea
--- /dev/null
+++ b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-mpi/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-mpi/colvar.reference b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-mpi/colvar.reference
new file mode 100644
index 0000000000..c970655d55
--- /dev/null
+++ b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-mpi/colvar.reference
@@ -0,0 +1,11 @@
+#! FIELDS time diff
+ 0.000000  -0.0000
+ 1.000000   0.0000
+ 2.000000   0.0000
+ 3.000000   0.0000
+ 4.000000  -0.0000
+ 5.000000  -0.0000
+ 6.000000  -0.0000
+ 7.000000  -0.0000
+ 8.000000  -0.0000
+ 9.000000  -0.0000
diff --git a/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-mpi/config b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-mpi/config
new file mode 100644
index 0000000000..5f3397f36c
--- /dev/null
+++ b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-mpi/config
@@ -0,0 +1,12 @@
+type=driver
+mpiprocs=2
+
+arg="--plumed plumed.dat --ixyz traj-ortho.xyz"
+
+plumed_regtest_after() {
+  {
+    echo '#! FIELDS time parameter cpu-gpu'
+    awk 'NR>1{print $1, $2, $4-$3} ' <deriv
+  } >deriv_delta
+}
+extra_files="../../trajectories/traj-ortho.xyz"
diff --git a/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-mpi/deriv_delta.reference b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-mpi/deriv_delta.reference
new file mode 100644
index 0000000000..84208e2e05
--- /dev/null
+++ b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-mpi/deriv_delta.reference
@@ -0,0 +1,6571 @@
+#! FIELDS time parameter cpu-gpu
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diff --git a/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-mpi/plumed.dat b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-mpi/plumed.dat
new file mode 100644
index 0000000000..df537a67d3
--- /dev/null
+++ b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-mpi/plumed.dat
@@ -0,0 +1,29 @@
+LOAD FILE=../../../../CudaCoordination.so
+#R_0=1   means automatic dmax=6.81292 > 3 (half box size)
+#R_0=0.4 means automatic dmax=2.72517 < 3 (half box size)
+#using R_0!=1 also tests that no "1" are accidentally slipped into the various 1/r0
+#MM=14 tests the MM!=2*NN part of the Coordination
+#at time of writing this ONLY even NN and MM work
+#the trajectory here has 3 different dimensions for x,y and z, so it tests also that
+
+gpu:    CUDACOORDINATION GROUPA=@mdatoms GROUPB=@mdatoms  NN=6 MM=14 R_0=0.4
+gpu512: CUDACOORDINATION GROUPA=@mdatoms GROUPB=@mdatoms  NN=6 MM=14 R_0=0.4 THREADS=512
+gpu256: CUDACOORDINATION GROUPA=@mdatoms GROUPB=@mdatoms  NN=6 MM=14 R_0=0.4 THREADS=256
+gpu128: CUDACOORDINATION GROUPA=@mdatoms GROUPB=@mdatoms  NN=6 MM=14 R_0=0.4 THREADS=128
+gpu64:  CUDACOORDINATION GROUPA=@mdatoms GROUPB=@mdatoms  NN=6 MM=14 R_0=0.4 THREADS=64
+cpu:        COORDINATION GROUPA=@mdatoms GROUPB=@mdatoms  NN=6 MM=14 R_0=0.4
+#if the switch is to be explicitly written, then D_MAX is not automatically set!!!
+#SWITCH={RATIONAL R_0=0.4 D_0=0 NN=6} 
+
+diff:    CUSTOM ARG=gpu,cpu    FUNC=y-x PERIODIC=NO
+diff512: CUSTOM ARG=gpu512,cpu FUNC=y-x PERIODIC=NO
+diff256: CUSTOM ARG=gpu256,cpu FUNC=y-x PERIODIC=NO
+diff128: CUSTOM ARG=gpu128,cpu FUNC=y-x PERIODIC=NO
+diff64:  CUSTOM ARG=gpu64,cpu  FUNC=y-x PERIODIC=NO
+
+PRINT ARG=gpu,cpu FILE=colvars FMT=%8.4f STRIDE=1
+PRINT ARG=diff FILE=colvar FMT=%8.4f STRIDE=1
+PRINT ARG=diff512,diff256,diff128,diff64 FILE=threadsDifferences FMT=%8.4f STRIDE=1
+
+DUMPDERIVATIVES ARG=gpu,cpu FILE=deriv FMT=%8.5f
+FLUSH STRIDE=1
diff --git a/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-mpi/threadsDifferences.reference b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-mpi/threadsDifferences.reference
new file mode 100644
index 0000000000..8f4a844940
--- /dev/null
+++ b/plugins/cudaCoord/regtest/cudatestWB/rt-double-orthopbc-mpi/threadsDifferences.reference
@@ -0,0 +1,11 @@
+#! FIELDS time diff512 diff256 diff128 diff64
+ 0.000000  -0.0000  -0.0000  -0.0000  -0.0000
+ 1.000000   0.0000   0.0000   0.0000   0.0000
+ 2.000000   0.0000   0.0000   0.0000   0.0000
+ 3.000000   0.0000   0.0000   0.0000   0.0000
+ 4.000000  -0.0000  -0.0000  -0.0000  -0.0000
+ 5.000000  -0.0000  -0.0000  -0.0000  -0.0000
+ 6.000000  -0.0000  -0.0000  -0.0000  -0.0000
+ 7.000000  -0.0000  -0.0000  -0.0000  -0.0000
+ 8.000000  -0.0000  -0.0000  -0.0000  -0.0000
+ 9.000000  -0.0000  -0.0000  -0.0000  -0.0000