Fixes for Intel and container build fixes

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

diff --git a/src/gromacs/mdrun/md.cpp b/src/gromacs/mdrun/md.cpp
index 5ca5064229efa6182a30e4e2782847d41c16de22..9e519d44daffc17591d92f82307a15ab93159128 100644 (file)
--- a/src/gromacs/mdrun/md.cpp
+++ b/src/gromacs/mdrun/md.cpp
@@ -159,7 +159,7 @@ void gmx::LegacySimulator::do_md()
     int64_t      step, step_rel;
     double       t, t0 = ir->init_t, lam0[efptNR];
     gmx_bool     bGStatEveryStep, bGStat, bCalcVir, bCalcEnerStep, bCalcEner;
-    gmx_bool     bNS, bNStList, bStopCM, bFirstStep, bInitStep, bLastStep = FALSE;
+    gmx_bool     bNS = FALSE, bNStList, bStopCM, bFirstStep, bInitStep, bLastStep = FALSE;
     gmx_bool     bDoDHDL = FALSE, bDoFEP = FALSE, bDoExpanded = FALSE;
     gmx_bool     do_ene, do_log, do_verbose;
     gmx_bool     bMasterState;
@@ -677,6 +677,9 @@ void gmx::LegacySimulator::do_md()
     bExchanged       = FALSE;
     bNeedRepartition = FALSE;
 
+    step     = ir->init_step;
+    step_rel = 0;
+
     auto stopHandler = stopHandlerBuilder->getStopHandlerMD(
             compat::not_null<SimulationSignal*>(&signals[eglsSTOPCOND]), simulationsShareState,
             MASTER(cr), ir->nstlist, mdrunOptions.reproducible, nstSignalComm,
@@ -695,9 +698,6 @@ void gmx::LegacySimulator::do_md()
 
     const DDBalanceRegionHandler ddBalanceRegionHandler(cr);
 
-    step     = ir->init_step;
-    step_rel = 0;
-
     // TODO extract this to new multi-simulation module
     if (MASTER(cr) && isMultiSim(ms) && !useReplicaExchange)
     {