Print lambda state to log file if using AWH for FEP.

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

diff --git a/src/gromacs/mdrun/md.cpp b/src/gromacs/mdrun/md.cpp
index 4b907ec397e919af19fe3a3b242d414e9dbebc39..3d1c95a411a8b2e951db9efa242174ce97623f8c 100644 (file)
--- a/src/gromacs/mdrun/md.cpp
+++ b/src/gromacs/mdrun/md.cpp
@@ -1532,6 +1532,11 @@ void gmx::LegacySimulator::do_md()
                                                    do_log ? fplog : nullptr, step, t,
                                                    fr->fcdata.get(), awh.get());
             }
+            if (do_log && ir->bDoAwh && awh->hasFepLambdaDimension())
+            {
+                const bool isInitialOutput = false;
+                printLambdaStateToLog(fplog, state->lambda, isInitialOutput);
+            }
 
             if (ir->bPull)
             {