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PathMSDBase: drop four omp simd pragmas that cannot vectorize #1437

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Merged
carlocamilloni merged 1 commit into from
Jul 30, 2026
+7 −13
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PathMSDBase: drop four omp simd pragmas that cannot vectorize #1437

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20 changes: 7 additions & 13 deletions src/colvar/PathMSDBase.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -28,6 +28,8 @@
#include "tools/RMSD.h"
#include "tools/Tools.h"

#include <algorithm>

namespace PLMD {
namespace colvar {

Expand Down Expand Up @@ -173,7 +175,8 @@ void PathMSDBase::calculate() {
// resize the list to full
if(imgVec.empty()) { // this is the signal that means: recalculate all
imgVec.resize(nframes);
#pragma omp simd
// No `omp simd` here: ImagePath::property is a std::vector<double>, so this body performs a
// vector copy-assignment, i.e. it allocates. There is nothing for a SIMD unit to do.
for(unsigned i=0; i<nframes; i++) {
imgVec[i].property=indexvec[i];
imgVec[i].index=i;
Expand Down Expand Up @@ -231,20 +234,14 @@ void PathMSDBase::calculate() {
for(unsigned i=rank; i<imgVec.size(); i+=stride) {
tmp_distances[i] = msdv[imgVec[i].index].calc_Rot(getPositions(), tmp_derivs, tmp_rotationRefClose[imgVec[i].index], true);
plumed_assert(tmp_derivs.size()==nat);
#pragma omp simd
for(unsigned j=0; j<nat; j++) {
tmp_derivs2[i*nat+j]=tmp_derivs[j];
}
std::copy_n(tmp_derivs.begin(), nat, tmp_derivs2.begin()+i*nat);
}
} else {
//approximate distance with saved rotation matrices
for(unsigned i=rank; i<imgVec.size(); i+=stride) {
tmp_distances[i] = msdv[imgVec[i].index].calculateWithCloseStructure(getPositions(), tmp_derivs, rotationPosClose, rotationRefClose[imgVec[i].index], drotationPosCloseDrr01, true);
plumed_assert(tmp_derivs.size()==nat);
#pragma omp simd
for(unsigned j=0; j<nat; j++) {
tmp_derivs2[i*nat+j]=tmp_derivs[j];
}
std::copy_n(tmp_derivs.begin(), nat, tmp_derivs2.begin()+i*nat);
if (debugClose) {
double withclose = tmp_distances[i];
RMSD opt;
Expand All @@ -263,10 +260,7 @@ void PathMSDBase::calculate() {
for(unsigned i=rank; i<imgVec.size(); i+=stride) {
tmp_distances[i]=msdv[imgVec[i].index].calculate(getPositions(),tmp_derivs,true);
plumed_assert(tmp_derivs.size()==nat);
#pragma omp simd
for(unsigned j=0; j<nat; j++) {
tmp_derivs2[i*nat+j]=tmp_derivs[j];
}
std::copy_n(tmp_derivs.begin(), nat, tmp_derivs2.begin()+i*nat);
}
}

Expand Down
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