Properly check if there are perturbed constraints or masses

Instead of just checking, when running updates on GPU, if
there are lambda states that involve constraints or masses
(e.g. if using fep-lambdas) check if any constraints or masses
are actually perturbed.

diff --git a/src/gromacs/mdrun/md.cpp b/src/gromacs/mdrun/md.cpp
index 792ca305502983e3a55edb91dee3fede79a45126..caa25a7a43c484d0214eb2c4a1e4f779f6f800db 100644 (file)
--- a/src/gromacs/mdrun/md.cpp
+++ b/src/gromacs/mdrun/md.cpp
@@ -392,7 +392,7 @@ void gmx::LegacySimulator::do_md()
                            "Orientation restraints are not supported with the GPU update.\n");
         GMX_RELEASE_ASSERT(
                 ir->efep == efepNO
-                        || (!haveFreeEnergyType(*ir, efptBONDED) && !haveFreeEnergyType(*ir, efptMASS)),
+                        || (!haveFepPerturbedMasses(*top_global) && !havePerturbedConstraints(*top_global)),
                 "Free energy perturbation of masses and constraints are not supported with the GPU "
                 "update.");
 

diff --git a/src/gromacs/taskassignment/decidegpuusage.cpp b/src/gromacs/taskassignment/decidegpuusage.cpp
index 5fb2410a7036272ad077d9e2e5f3c389183de4f4..7d96638fde3fe7c3ad8444fac2575a9d7a53b1c4 100644 (file)
--- a/src/gromacs/taskassignment/decidegpuusage.cpp
+++ b/src/gromacs/taskassignment/decidegpuusage.cpp
@@ -650,8 +650,7 @@ bool decideWhetherToUseGpuForUpdate(const bool                     isDomainDecom
         // The graph is needed, but not supported
         errorMessage += "Orientation restraints are not supported.\n";
     }
-    if (inputrec.efep != efepNO
-        && (haveFreeEnergyType(inputrec, efptBONDED) || haveFreeEnergyType(inputrec, efptMASS)))
+    if (inputrec.efep != efepNO && (haveFepPerturbedMasses(mtop) || havePerturbedConstraints(mtop)))
     {
         errorMessage += "Free energy perturbation for mass and constraints are not supported.\n";
     }