Don't use fah_fsync

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

diff --git a/src/gromacs/mdrun/runner.cpp b/src/gromacs/mdrun/runner.cpp
index 93c934a9965807922dc74da7d12fb80030afc069..3c9def3eaa786fd032bbfecbde701cb33171121e 100644 (file)
--- a/src/gromacs/mdrun/runner.cpp
+++ b/src/gromacs/mdrun/runner.cpp
@@ -160,10 +160,6 @@
 #include "replicaexchange.h"
 #include "simulatorbuilder.h"
 
-#if GMX_FAHCORE
-#    include "corewrap.h"
-#endif
-
 namespace gmx
 {
 
@@ -196,7 +192,7 @@ static DevelopmentFeatureFlags manageDevelopmentFeatures(const gmx::MDLogger& md
 #pragma GCC diagnostic ignored "-Wunused-result"
     devFlags.enableGpuBufferOps = (getenv("GMX_USE_GPU_BUFFER_OPS") != nullptr)
                                   && (GMX_GPU == GMX_GPU_CUDA) && useGpuForNonbonded;
-    devFlags.forceGpuUpdateDefault = (getenv("GMX_FORCE_UPDATE_DEFAULT_GPU") != nullptr);
+    devFlags.forceGpuUpdateDefault = (getenv("GMX_FORCE_UPDATE_DEFAULT_GPU") != nullptr) || GMX_FAHCORE;
     devFlags.enableGpuHaloExchange =
             (getenv("GMX_GPU_DD_COMMS") != nullptr && GMX_THREAD_MPI && (GMX_GPU == GMX_GPU_CUDA));
     devFlags.enableGpuPmePPComm =
@@ -1004,13 +1000,6 @@ int Mdrunner::mdrunner()
         }
     }
 
-#if GMX_FAHCORE
-    if (MASTER(cr))
-    {
-        fcRegisterSteps(inputrec->nsteps, inputrec->init_step);
-    }
-#endif
-
     /* NMR restraints must be initialized before load_checkpoint,
      * since with time averaging the history is added to t_state.
      * For proper consistency check we therefore need to extend
@@ -1027,6 +1016,21 @@ int Mdrunner::mdrunner()
 
     auto deform = prepareBoxDeformation(globalState->box, cr, *inputrec);
 
+#if GMX_FAHCORE
+    /* We have to remember the generation's first step before reading checkpoint.
+       This way, we can report to the F@H core both the generation's first step
+       and the restored first step, thus making it able to distinguish between
+       an interruption/resume and start of the n-th generation simulation.
+       Having this information, the F@H core can correctly calculate and report
+       the progress.
+     */
+    int gen_first_step = 0;
+    if (MASTER(cr))
+    {
+        gen_first_step = inputrec->init_step;
+    }
+#endif
+
     ObservablesHistory observablesHistory = {};
 
     if (startingBehavior != StartingBehavior::NewSimulation)
@@ -1057,6 +1061,13 @@ int Mdrunner::mdrunner()
         }
     }
 
+#if GMX_FAHCORE
+    if (MASTER(cr))
+    {
+        fcRegisterSteps(inputrec->nsteps + inputrec->init_step, gen_first_step);
+    }
+#endif
+
     if (mdrunOptions.numStepsCommandline > -2)
     {
         GMX_LOG(mdlog.info)