Disable pressure coupling with GPU update

Refs #3182

Change-Id: I7752298a89f7069ae65e198af0c02dad153b4bf0

diff --git a/src/gromacs/mdrun/md.cpp b/src/gromacs/mdrun/md.cpp
index 1002a58373489853039304a4ebd25adc0474d582..aaac01fa822e5463e15bd81e53658ca027480bf6 100644 (file)
--- a/src/gromacs/mdrun/md.cpp
+++ b/src/gromacs/mdrun/md.cpp
@@ -348,7 +348,7 @@ void gmx::LegacySimulator::do_md()
                            "Either PME or short-ranged non-bonded interaction tasks must run on the GPU to use GPU update.\n");
         GMX_RELEASE_ASSERT(ir->eI == eiMD, "Only the md integrator is supported with the GPU update.\n");
         GMX_RELEASE_ASSERT(ir->etc != etcNOSEHOOVER, "Nose-Hoover temperature coupling is not supported with the GPU update.\n");
-        GMX_RELEASE_ASSERT(ir->epc == epcNO || ir->epc == epcPARRINELLORAHMAN, "Only Parrinello-Rahman pressure control is supported with the GPU update.\n");
+        GMX_RELEASE_ASSERT(ir->epc == epcNO, "Pressure coupling is not supported with the GPU update.\n");
         GMX_RELEASE_ASSERT(!mdatoms->haveVsites, "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, "Pulling is not supported with the GPU update.\n");

diff --git a/src/gromacs/taskassignment/decidegpuusage.cpp b/src/gromacs/taskassignment/decidegpuusage.cpp
index f40814e23a2085be8e551d5283ca6008a3ab5862..991397ad9e4c90cc9ad89b773e7e1b3cde1a0cfd 100644 (file)
--- a/src/gromacs/taskassignment/decidegpuusage.cpp
+++ b/src/gromacs/taskassignment/decidegpuusage.cpp
@@ -538,9 +538,10 @@ bool decideWhetherToUseGpuForUpdate(const bool        forceGpuUpdateDefaultOn,
     {
         errorMessage += "Nose-Hoover temperature coupling is not supported.\n";
     }
-    if (inputrec.epc != epcNO && inputrec.epc != epcPARRINELLORAHMAN)
+    if (inputrec.epc != epcNO)
     {
-        errorMessage += "Only Parrinello-Rahman pressure control is supported.\n";
+        // Coordinate D2H and H2d are missing as well as PBC reinitialization
+        errorMessage += "Pressure coupling is not supported.\n";
     }
     if (haveVSites)
     {