Enable most of the pulling flavors with GPU update

Only constraints pulling is not supported, since it is not implemented
in GPU version of LINCS. There is no reason to disallow other flavors
of pulling.

Change-Id: Iceca52bba5e040bd241a156f9cf58ab3556acdac

diff --git a/src/gromacs/mdrun/md.cpp b/src/gromacs/mdrun/md.cpp
index 4f163faf865f7ef5c3ee9caadb0fee5ec2bf86e8..a5cdccce965c4c94e917a50763c5c1eec0408d04 100644 (file)
--- a/src/gromacs/mdrun/md.cpp
+++ b/src/gromacs/mdrun/md.cpp
@@ -351,7 +351,7 @@ void gmx::LegacySimulator::do_md()
                            "Virtual sites are not supported with the GPU update.\n");
         GMX_RELEASE_ASSERT(ed == nullptr,
                            "Essential dynamics is not supported with the GPU update.\n");
-        GMX_RELEASE_ASSERT(!ir->bPull && !ir->pull,
+        GMX_RELEASE_ASSERT(!ir->bPull || !pull_have_constraint(ir->pull),
                            "Pulling is not supported with the GPU update.\n");
         GMX_RELEASE_ASSERT(fcd->orires.nr == 0,
                            "Orientation restraints are not supported with the GPU update.\n");

diff --git a/src/gromacs/pulling/pull.cpp b/src/gromacs/pulling/pull.cpp
index c20deec924102628ce1a33e4c3a6cfa4709c0e39..a93cda1ea6d0638ce7dbf72242bfaf052dc80b5f 100644 (file)
--- a/src/gromacs/pulling/pull.cpp
+++ b/src/gromacs/pulling/pull.cpp
@@ -2351,3 +2351,19 @@ gmx_bool pull_have_constraint(const struct pull_t* pull)
 {
     return pull->bConstraint;
 }
+
+bool pull_have_constraint(const pull_params_t* pullParameters)
+{
+    if (pullParameters == nullptr)
+    {
+        return false;
+    }
+    for (int c = 0; c < pullParameters->ncoord; c++)
+    {
+        if (pullParameters->coord[c].eType == epullCONSTRAINT)
+        {
+            return true;
+        }
+    }
+    return false;
+}

diff --git a/src/gromacs/pulling/pull.h b/src/gromacs/pulling/pull.h
index 20b8bf1d4c6f4454b41d4c6dfc2374e5eee17085..de6ec28f5abcc90d666f2036f18afabfc727392c 100644 (file)
--- a/src/gromacs/pulling/pull.h
+++ b/src/gromacs/pulling/pull.h
@@ -338,6 +338,12 @@ gmx_bool pull_have_potential(const struct pull_t* pull);
  */
 gmx_bool pull_have_constraint(const struct pull_t* pull);
 
+/*! \brief Returns if inputrec has pull coordinates with constraint pulling.
+ *
+ * \param[in] pullParameters  Pulling input parameters from input record.
+ */
+bool pull_have_constraint(const pull_params_t* pullParameters);
+
 /*! \brief Returns the maxing distance for pulling
  *
  * For distance geometries, only dimensions with pcrd->params[dim]=1

diff --git a/src/gromacs/taskassignment/decidegpuusage.cpp b/src/gromacs/taskassignment/decidegpuusage.cpp
index 69279929be622786b89cc4e514fca4ddf6de208d..b7eff1d3bfc408d3c27e0043857bbc8d362cdc54 100644 (file)
--- a/src/gromacs/taskassignment/decidegpuusage.cpp
+++ b/src/gromacs/taskassignment/decidegpuusage.cpp
@@ -62,6 +62,7 @@
 #include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/mdtypes/mdrunoptions.h"
+#include "gromacs/pulling/pull.h"
 #include "gromacs/taskassignment/taskassignment.h"
 #include "gromacs/topology/mtop_util.h"
 #include "gromacs/topology/topology.h"
@@ -553,10 +554,9 @@ bool decideWhetherToUseGpuForUpdate(const bool        isDomainDecomposition,
     {
         errorMessage += "Essential dynamics is not supported.\n";
     }
-    if (inputrec.bPull || inputrec.pull)
+    if (inputrec.bPull && pull_have_constraint(inputrec.pull))
     {
-        // Pull potentials are actually supported, but constraint pulling is not
-        errorMessage += "Pulling is not supported.\n";
+        errorMessage += "Constraints pulling is not supported.\n";
     }
     if (doOrientationRestraints)
     {