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 e9f98298b824f1e28e4722dd0d6dc74f709f7a97..38d61a672061d45df5c0342deaae2f6cb796e7c0 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"
@@ -84,12 +85,12 @@ namespace
 const char* g_specifyEverythingFormatString =
         "When you use mdrun -gputasks, %s must be set to non-default "
         "values, so that the device IDs can be interpreted correctly."
-#if GMX_GPU != GMX_GPU_NONE
+#if GMX_GPU
         " If you simply want to restrict which GPUs are used, then it is "
         "better to use mdrun -gpu_id. Otherwise, setting the "
-#    if GMX_GPU == GMX_GPU_CUDA
+#    if GMX_GPU_CUDA
         "CUDA_VISIBLE_DEVICES"
-#    elif GMX_GPU == GMX_GPU_OPENCL
+#    elif GMX_GPU_OPENCL
         // Technically there is no portable way to do this offered by the
         // OpenCL standard, but the only current relevant case for GROMACS
         // is AMD OpenCL, which offers this variable.
@@ -153,14 +154,12 @@ bool decideWhetherToUseGpusForPmeWithThreadMpi(const bool              useGpuFor
                                                const std::vector<int>& userGpuTaskAssignment,
                                                const gmx_hw_info_t&    hardwareInfo,
                                                const t_inputrec&       inputrec,
-                                               const gmx_mtop_t&       mtop,
                                                const int               numRanksPerSimulation,
                                                const int               numPmeRanksPerSimulation)
 {
     // First, exclude all cases where we can't run PME on GPUs.
     if ((pmeTarget == TaskTarget::Cpu) || !useGpuForNonbonded || !pme_gpu_supports_build(nullptr)
-        || !pme_gpu_supports_hardware(hardwareInfo, nullptr)
-        || !pme_gpu_supports_input(inputrec, mtop, nullptr))
+        || !pme_gpu_supports_hardware(hardwareInfo, nullptr) || !pme_gpu_supports_input(inputrec, nullptr))
     {
         // PME can't run on a GPU. If the user required that, we issue
         // an error later.
@@ -327,7 +326,6 @@ bool decideWhetherToUseGpusForPme(const bool              useGpuForNonbonded,
                                   const std::vector<int>& userGpuTaskAssignment,
                                   const gmx_hw_info_t&    hardwareInfo,
                                   const t_inputrec&       inputrec,
-                                  const gmx_mtop_t&       mtop,
                                   const int               numRanksPerSimulation,
                                   const int               numPmeRanksPerSimulation,
                                   const bool              gpusWereDetected)
@@ -364,7 +362,7 @@ bool decideWhetherToUseGpusForPme(const bool              useGpuForNonbonded,
         }
         return false;
     }
-    if (!pme_gpu_supports_input(inputrec, mtop, &message))
+    if (!pme_gpu_supports_input(inputrec, &message))
     {
         if (pmeTarget == TaskTarget::Gpu)
         {
@@ -604,7 +602,7 @@ bool decideWhetherToUseGpuForUpdate(const bool                     isDomainDecom
     {
         errorMessage += "Compatible GPUs must have been found.\n";
     }
-    if (GMX_GPU != GMX_GPU_CUDA)
+    if (!GMX_GPU_CUDA)
     {
         errorMessage += "Only a CUDA build is supported.\n";
     }
@@ -642,10 +640,10 @@ 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 +669,10 @@ bool decideWhetherToUseGpuForUpdate(const bool                     isDomainDecom
     {
         errorMessage += "Non-connecting constraints are not supported\n";
     }
-    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";
     }