From: Magnus Lundborg <magnus.lundborg@scilifelab.se>
Date: Mon, 23 Nov 2020 06:55:13 +0000 (+0100)
Subject: Properly check if there are perturbed constraints or masses
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=e10c7a359d517e98a7d8e03d546e37a8fd1ffefa;p=alexxy%2Fgromacs.git

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 792ca30550..caa25a7a43 100644
--- 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 5fb2410a70..7d96638fde 100644
--- 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";
     }