Fixes for Intel and container build fixes

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

diff --git a/src/gromacs/mdrun/mimic.cpp b/src/gromacs/mdrun/mimic.cpp
index 0894cfb76168667f9ce36e676aed372a3b207cd2..ebdbd3031c2dc85b4fe1d93380033ebad62c2ef7 100644 (file)
--- a/src/gromacs/mdrun/mimic.cpp
+++ b/src/gromacs/mdrun/mimic.cpp
@@ -347,6 +347,9 @@ void gmx::LegacySimulator::do_mimic()
                     "MiMiC does not report kinetic energy, total energy, temperature, virial and "
                     "pressure.");
 
+    step     = ir->init_step;
+    step_rel = 0;
+
     auto stopHandler = stopHandlerBuilder->getStopHandlerMD(
             compat::not_null<SimulationSignal*>(&signals[eglsSTOPCOND]), false, MASTER(cr),
             ir->nstlist, mdrunOptions.reproducible, nstglobalcomm, mdrunOptions.maximumHoursToRun,
@@ -357,9 +360,6 @@ void gmx::LegacySimulator::do_mimic()
 
     const DDBalanceRegionHandler ddBalanceRegionHandler(cr);
 
-    step     = ir->init_step;
-    step_rel = 0;
-
     /* and stop now if we should */
     isLastStep = (isLastStep || (ir->nsteps >= 0 && step_rel > ir->nsteps));
     while (!isLastStep)