Merge "Merge branch 'release-2019' into master"

[alexxy/gromacs.git] / src / gromacs / mdrun / md.cpp

diff --git a/src/gromacs/mdrun/md.cpp b/src/gromacs/mdrun/md.cpp
index 9e1d12484992f649f978ec8d4bb317fa0695e2d9..1002a58373489853039304a4ebd25adc0474d582 100644 (file)
--- a/src/gromacs/mdrun/md.cpp
+++ b/src/gromacs/mdrun/md.cpp
@@ -795,6 +795,11 @@ void gmx::LegacySimulator::do_md()
         /* Determine whether or not to do Neighbour Searching */
         bNS = (bFirstStep || bNStList || bExchanged || bNeedRepartition);
 
+        /* Note that the stopHandler will cause termination at nstglobalcomm
+         * steps. Since this concides with nstcalcenergy, nsttcouple and/or
+         * nstpcouple steps, we have computed the half-step kinetic energy
+         * of the previous step and can always output energies at the last step.
+         */
         bLastStep = bLastStep || stopHandler->stoppingAfterCurrentStep(bNS);
 
         /* do_log triggers energy and virial calculation. Because this leads
@@ -1414,9 +1419,16 @@ void gmx::LegacySimulator::do_md()
         {
             // Organize to do inter-simulation signalling on steps if
             // and when algorithms require it.
-            bool doInterSimSignal = (simulationsShareState && do_per_step(step, nstSignalComm));
+            const bool doInterSimSignal = (simulationsShareState && do_per_step(step, nstSignalComm));
+
+            // With leap-frog we also need to compute the half-step
+            // kinetic energy at the step before we need to write
+            // the full-step kinetic energy
+            const bool needEkinAtNextStep =
+                (!EI_VV(ir->eI) && (do_per_step(step + 1, nstglobalcomm) ||
+                                    step_rel + 1 == ir->nsteps));
 
-            if (bGStat || needHalfStepKineticEnergy || doInterSimSignal)
+            if (bGStat || needEkinAtNextStep || doInterSimSignal)
             {
                 // Copy coordinates when needed to stop the CM motion.
                 if (useGpuForUpdate && !EI_VV(ir->eI) && bStopCM)