Fix UB when generating local indices for constraints

[alexxy/gromacs.git] / src / gromacs / essentialdynamics / edsam.cpp

diff --git a/src/gromacs/essentialdynamics/edsam.cpp b/src/gromacs/essentialdynamics/edsam.cpp
index 7f33f49cbb4e5a5a99c4e39b3138826f6e77f1bc..48dafd3d0ab91ccb97649b438728ad917c2b9409 100644 (file)
--- a/src/gromacs/essentialdynamics/edsam.cpp
+++ b/src/gromacs/essentialdynamics/edsam.cpp
@@ -1158,8 +1158,8 @@ static std::unique_ptr<gmx::EssentialDynamics> ed_open(int
                                                        const gmx_output_env_t*     oenv,
                                                        const t_commrec*            cr)
 {
-    auto edHandle = std::make_unique<gmx::EssentialDynamics>();
-    auto ed       = edHandle->getLegacyED();
+    auto  edHandle = std::make_unique<gmx::EssentialDynamics>();
+    auto* ed       = edHandle->getLegacyED();
     /* We want to perform ED (this switch might later be upgraded to EssentialDynamicsType::Flooding) */
     ed->eEDtype = EssentialDynamicsType::EDSampling;
 
@@ -1960,7 +1960,7 @@ static void translate_and_rotate(rvec*  x,        /* The positions to be transla
 
 /* Gets the rms deviation of the positions to the structure s */
 /* fit_to_structure has to be called before calling this routine! */
-static real rmsd_from_structure(rvec* x,           /* The positions under consideration */
+static real rmsd_from_structure(rvec*           x, /* The positions under consideration */
                                 struct gmx_edx* s) /* The structure from which the rmsd shall be computed */
 {
     real rmsd = 0.0;
@@ -2818,8 +2818,8 @@ std::unique_ptr<gmx::EssentialDynamics> init_edsam(const gmx::MDLogger&        m
                     "gmx grompp and the related .mdp options may change also.");
 
     /* Open input and output files, allocate space for ED data structure */
-    auto edHandle = ed_open(mtop.natoms, oh, ediFileName, edoFileName, startingBehavior, oenv, cr);
-    auto ed       = edHandle->getLegacyED();
+    auto  edHandle = ed_open(mtop.natoms, oh, ediFileName, edoFileName, startingBehavior, oenv, cr);
+    auto* ed       = edHandle->getLegacyED();
     GMX_RELEASE_ASSERT(constr != nullptr, "Must have valid constraints object");
     constr->saveEdsamPointer(ed);
 
@@ -3062,14 +3062,15 @@ std::unique_ptr<gmx::EssentialDynamics> init_edsam(const gmx::MDLogger&        m
 
     } /* end of MASTER only section */
 
-    if (PAR(cr))
+    if (haveDDAtomOrdering(*cr))
     {
-        /* Broadcast the essential dynamics / flooding data to all nodes */
+        /* Broadcast the essential dynamics / flooding data to all nodes.
+         * In a single-rank case, only the necessary memory allocation is done. */
         broadcast_ed_data(cr, ed);
     }
     else
     {
-        /* In the single-CPU case, point the local atom numbers pointers to the global
+        /* In the non-DD case, point the local atom numbers pointers to the global
          * one, so that we can use the same notation in serial and parallel case: */
         /* Loop over all ED data sets (usually only one, though) */
         for (auto edi = ed->edpar.begin(); edi != ed->edpar.end(); ++edi)