preparePrevStepPullCom for residence time groups

BerndDoser · Jul 19, 2024 · a9dc01a · a9dc01a
1 parent c434319
commit a9dc01a
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Showing 2 changed files with 21 additions and 9 deletions.
diff --git a/src/gromacs/mdrun/md.cpp b/src/gromacs/mdrun/md.cpp
@@ -514,6 +514,14 @@ void gmx::LegacySimulator::do_md()
     {
         EnergyData::initializeEnergyHistory(startingBehavior_, observablesHistory_, &energyOutput);
     }
+
+    /* RAMD */
+    std::unique_ptr<RAMD> ramd = nullptr;
+    if (ir->bRAMD)
+    {
+        ramd = std::make_unique<RAMD>(*ir->ramdParams, pullWork_, startingBehavior_, cr_, nFile_, fnm_, oenv_, fpLog_);
+        fr_->forceProviders->addForceProvider(ramd.get());
+    }
 
     preparePrevStepPullCom(
             ir, pullWork_, md->massT, state_, stateGlobal_, cr_, startingBehavior_ != StartingBehavior::NewSimulation);
@@ -626,14 +634,6 @@ void gmx::LegacySimulator::do_md()
     int64_t step     = ir->init_step;
     int64_t step_rel = 0;
 
-    /* RAMD */
-    std::unique_ptr<RAMD> ramd = nullptr;
-    if (ir->bRAMD)
-    {
-        ramd = std::make_unique<RAMD>(*ir->ramdParams, pullWork_, startingBehavior_, cr_, nFile_, fnm_, oenv_, fpLog_);
-        fr_->forceProviders->addForceProvider(ramd.get());
-    }
-
     /* To minimize communication, compute_globals computes the COM velocity
      * and the kinetic energy for the velocities without COM motion removed.
      * Thus to get the kinetic energy without the COM contribution, we need

diff --git a/src/gromacs/ramd/ramd.cpp b/src/gromacs/ramd/ramd.cpp
@@ -83,11 +83,23 @@ RAMD::RAMD(const RAMDParams&           params,
 
     for (int g = 2 * params.ngroup + 1; g < pull->params.ngroup; ++g)
     {
-        if (!pull->group[g].params_.ind.empty()){
+        if (!pull->group[g].params_.ind.empty())
+        {
            pull->group[g].needToCalcCom = true;
         }
     }
 
+    if (params.use_residence_dist)
+    {
+        for (size_t g = 2 * params.ngroup + 1; g < std::size(pull->group); ++g)
+        {
+            if (!pull->group[g].params_.ind.empty())
+            {
+                pull->group[g].needToCalcCom = true;
+            }
+        }
+    }
+
     if (MAIN(cr) and opt2bSet("-ramd", nfile, fnm))
     {
         auto filename = std::string(opt2fn("-ramd", nfile, fnm));