From 11d4a64548e12300eab6804aac24f80fe6d202f0 Mon Sep 17 00:00:00 2001
From: Artem Zhmurov <zhmurov@gmail.com>
Date: Tue, 30 Mar 2021 17:44:12 +0300
Subject: [PATCH] Use default constructor for the device buffers that can be
 uninitialized

Some buffers in NBNXM are initialized conditionally, which posseses
a problem for the OpenCL kernel jit compilation, where these buffers
are used as arguments.

Refs #2608
---
 src/gromacs/nbnxm/gpu_types_common.h      |  6 +++---
 src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp | 15 ---------------
 2 files changed, 3 insertions(+), 18 deletions(-)

diff --git a/src/gromacs/nbnxm/gpu_types_common.h b/src/gromacs/nbnxm/gpu_types_common.h
index ee6357e3f6..8fa52b7f9e 100644
--- a/src/gromacs/nbnxm/gpu_types_common.h
+++ b/src/gromacs/nbnxm/gpu_types_common.h
@@ -176,11 +176,11 @@ struct NBParamGpu
 
     /* LJ non-bonded parameters - accessed through texture memory */
     //! nonbonded parameter table with 6*C6/12*C12 pairs per atom type-pair, ntype^2 elements
-    DeviceBuffer<Float2> nbfp;
+    DeviceBuffer<Float2> nbfp{};
     //! texture object bound to nbfp
     DeviceTexture nbfp_texobj;
     //! nonbonded parameter table per atom type, ntype elements
-    DeviceBuffer<Float2> nbfp_comb;
+    DeviceBuffer<Float2> nbfp_comb{};
     //! texture object bound to nbfp_comb
     DeviceTexture nbfp_comb_texobj;
 
@@ -188,7 +188,7 @@ struct NBParamGpu
     //! table scale/spacing
     float coulomb_tab_scale;
     //! pointer to the table in the device memory
-    DeviceBuffer<float> coulomb_tab;
+    DeviceBuffer<float> coulomb_tab{};
     //! texture object bound to coulomb_tab
     DeviceTexture coulomb_tab_texobj;
 };
diff --git a/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp b/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp
index c545a10fdd..afd969ee7f 100644
--- a/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp
+++ b/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp
@@ -319,11 +319,6 @@ static void initNbparam(NBParamGpu*                     nbp,
         GMX_RELEASE_ASSERT(ic.coulombEwaldTables, "Need valid Coulomb Ewald correction tables");
         init_ewald_coulomb_force_table(*ic.coulombEwaldTables, nbp, deviceContext);
     }
-    else
-    {
-        // Need to initialize for OpenCL, since it is unconditionally used as a kernel argument.
-        allocateDeviceBuffer(&nbp->coulomb_tab, 1, deviceContext);
-    }
 
     /* set up LJ parameter lookup table */
     if (!useLjCombRule(nbp->vdwType))
@@ -336,11 +331,6 @@ static void initNbparam(NBParamGpu*                     nbp,
                              numTypes * numTypes,
                              deviceContext);
     }
-    else
-    {
-        // Need to initialize for OpenCL, since it is unconditionally used as a kernel argument.
-        allocateDeviceBuffer(&nbp->nbfp, 1, deviceContext);
-    }
 
     /* set up LJ-PME parameter lookup table */
     if (ic.vdwtype == VanDerWaalsType::Pme)
@@ -354,11 +344,6 @@ static void initNbparam(NBParamGpu*                     nbp,
                              numTypes,
                              deviceContext);
     }
-    else
-    {
-        // Need to initialize for OpenCL, since it is unconditionally used as a kernel argument.
-        allocateDeviceBuffer(&nbp->nbfp_comb, 1, deviceContext);
-    }
 }
 
 NbnxmGpu* gpu_init(const gmx::DeviceStreamManager& deviceStreamManager,
-- 
2.22.0