Merge branch release-2020 into master

[alexxy/gromacs.git] / src / gromacs / taskassignment / decidegpuusage.cpp

diff --git a/src/gromacs/taskassignment/decidegpuusage.cpp b/src/gromacs/taskassignment/decidegpuusage.cpp
index 91779f29c858a3f68c9587635f09fac61a38bcb2..2f9d2baa85f8c8f208b93e5e77b209b942cdfddf 100644 (file)
--- a/src/gromacs/taskassignment/decidegpuusage.cpp
+++ b/src/gromacs/taskassignment/decidegpuusage.cpp
@@ -1,7 +1,8 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2015,2016,2017,2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2015,2016,2017,2018,2019 by the GROMACS development team.
+ * Copyright (c) 2020, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -57,7 +58,7 @@
 #include "gromacs/hardware/hardwaretopology.h"
 #include "gromacs/hardware/hw_info.h"
 #include "gromacs/mdlib/gmx_omp_nthreads.h"
-#include "gromacs/mdlib/update_constrain_cuda.h"
+#include "gromacs/mdlib/update_constrain_gpu.h"
 #include "gromacs/mdtypes/commrec.h"
 #include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
@@ -642,10 +643,10 @@ bool decideWhetherToUseGpuForUpdate(const bool                     isDomainDecom
         // The graph is needed, but not supported
         errorMessage += "Orientation restraints are not supported.\n";
     }
-    if (inputrec.efep != efepNO)
+    if (inputrec.efep != efepNO
+        && (haveFreeEnergyType(inputrec, efptBONDED) || haveFreeEnergyType(inputrec, efptMASS)))
     {
-        // Actually all free-energy options except for mass and constraint perturbation are supported
-        errorMessage += "Free energy perturbations are not supported.\n";
+        errorMessage += "Free energy perturbation for mass and constraints are not supported.\n";
     }
     const auto particleTypes = gmx_mtop_particletype_count(mtop);
     if (particleTypes[eptShell] > 0)
@@ -671,10 +672,10 @@ bool decideWhetherToUseGpuForUpdate(const bool                     isDomainDecom
     {
         errorMessage += "Non-connecting constraints are not supported";
     }
-    if (!UpdateConstrainCuda::isNumCoupledConstraintsSupported(mtop))
+    if (!UpdateConstrainGpu::isNumCoupledConstraintsSupported(mtop))
     {
         errorMessage +=
-                "The number of coupled constraints is higher than supported in the CUDA LINCS "
+                "The number of coupled constraints is higher than supported in the GPU LINCS "
                 "code.\n";
     }