Merge pull request #95 from streeve/variable_vl

Variable vector length per atom property

.travis.yml

@@ -17,12 +17,12 @@ env:
     - CCACHE_CPP2=yes
   matrix:
     - BACKENDS="OPENMP"
-    - BACKENDS="PTHREAD"
-    - BACKENDS="SERIAL"
-    - BACKENDS="OPENMP" ArborX=ON
-    - BACKENDS="OPENMP" NNP=ON
-    - BACKENDS="OPENMP" ArborX=ON NNP=ON
-    - BACKENDS="PTHREAD" ArborX=ON NNP=ON
+    - BACKENDS="PTHREAD" LAYOUT=1
+    - BACKENDS="SERIAL" LAYOUT=2
+    - BACKENDS="OPENMP" ArborX=ON LAYOUT=6
+    - BACKENDS="OPENMP" NNP=ON LAYOUT=1 LAYOUT_NNP=1
+    - BACKENDS="OPENMP" ArborX=ON NNP=ON LAYOUT=2 LAYOUT_NNP=3
+    - BACKENDS="PTHREAD" ArborX=ON NNP=ON LAYOUT=6
     - BACKENDS="SERIAL" ArborX=ON NNP=ON
 
 addons:
@@ -39,7 +39,8 @@ addons:
 before_script:
   - ccache -z
   - for i in ${BACKENDS}; do KOKKOS_OPTS+=( -DKokkos_ENABLE_${i}=ON ); done
-  - for i in ${BACKENDS}; do CABANAMD_OPTS+=( -DCabanaMD_REQUIRE_${i}=ON ); done
+  - for i in ${LAYOUT}; do CABANAMD_OPTS+=( -DCabanaMD_LAYOUT=${i} ); done
+  - for i in ${LAYOUT_NNP}; do CABANAMD_OPTS+=( -DCabanaMD_LAYOUT_NNP=${i} ); done
     # LD_LIBRARY_PATH workaround for libomp: https://github.com/travis-ci/travis-ci/issues/8613
   - if [[ ${CC} = clang ]]; then export LD_LIBRARY_PATH=/usr/local/clang/lib:$LD_LIBRARY_PATH; fi
   - if [[ ${CC} = gcc ]]; then export CXX=g++-6; export CC=gcc-6; export FC=gfortran-6; fi

src/CMakeLists.txt

@@ -1,29 +1,56 @@
 #------------------------------------------------------------
 # Set up vector length options
 #------------------------------------------------------------
-if(NOT CabanaMD_VECTORLENGTH)
-  if(Kokkos_ENABLE_CUDA)
-    set(CabanaMD_VECTORLENGTH 32)
+macro(CabanaMD_layout)
+  cmake_parse_arguments(LAYOUT "" "TYPE;PRINT" "ALLOWED" ${ARGN})
+  set(CabanaMD_${LAYOUT_TYPE} 1 CACHE STRING "Number of AoSoA for${LAYOUT_PRINT} atom properties")
+  set(_match 0)
+  foreach(_l ${LAYOUT_ALLOWED})
+    if(CabanaMD_${LAYOUT_TYPE} EQUAL _l)
+      set(_match 1)
+      message(STATUS "Number of AoSoA${LAYOUT_PRINT}: ${CabanaMD_${LAYOUT_TYPE}}")
+    endif()
+  endforeach()
+  if(NOT _match)
+    message(FATAL_ERROR "Layout${LAYOUT_PRINT} must be one of ${LAYOUT_ALLOWED}")
+  endif()
+endmacro()
+
+macro(CabanaMD_vector_length)
+  cmake_parse_arguments(VL "" "TYPE;LAYOUT;PRINT" "" ${ARGN})
+
+  set(CabanaMD_${VL_TYPE} 1 CACHE STRING "Vector length for all${VL_PRINT} atom AoSoA(s) or semi-colon separated list of vector lengths")
+  set(CabanaMD_${VL_TYPE}_0 1)
+
+  list(LENGTH CabanaMD_${VL_TYPE} _nv_list)
+  if(_nv_list EQUAL 1)
+    math(EXPR _nv_loop "${VL_LAYOUT}-1")
+    foreach(_v RANGE 0 ${_nv_loop})
+      set(CabanaMD_${VL_TYPE}_${_v} ${CabanaMD_${VL_TYPE}})
+    endforeach()
+  elseif(_nv_list EQUAL ${VL_LAYOUT})
+    set(_count 0)
+    foreach(_v ${CabanaMD_${VL_TYPE}})
+      set(CabanaMD_${VL_TYPE}_${_count} ${_v})
+      math(EXPR _count "${_count}+1")
+    endforeach()
   else()
-    set(CabanaMD_VECTORLENGTH 1)
+    message(FATAL_ERROR "Vector length${VL_PRINT} list must be length 1 or match CabanaMD_LAYOUT length")
   endif()
-endif()
-message( STATUS "Using vector length: ${CabanaMD_VECTORLENGTH}" )
+  message(STATUS "Using vector length(s)${VL_PRINT}: ${CabanaMD_${VL_TYPE}}")
+endmacro()
+
+CabanaMD_layout(TYPE LAYOUT ALLOWED "1;2;6")
+CabanaMD_vector_length(TYPE VECTORLENGTH LAYOUT ${CabanaMD_LAYOUT})
 
 if(CabanaMD_ENABLE_NNP)
-  if(NOT CabanaMD_VECTORLENGTH_NNP)
-    if(Kokkos_ENABLE_CUDA)
-      set(CabanaMD_VECTORLENGTH_NNP 32)
-    else()
-      set(CabanaMD_VECTORLENGTH_NNP 1)
-    endif()
-  endif()
-  message( STATUS "Using vector length: ${CabanaMD_VECTORLENGTH_NNP} (NNP)" )
+  CabanaMD_layout(TYPE LAYOUT_NNP PRINT " NNP" ALLOWED "1;3")
+  CabanaMD_vector_length(TYPE VECTORLENGTH_NNP PRINT " NNP" LAYOUT ${CabanaMD_LAYOUT_NNP})
 
   if(NOT CabanaMD_MAXSYMMFUNC_NNP)
     set(CabanaMD_MAXSYMMFUNC_NNP 30)
   endif()
-  message( STATUS "Maximum symmetry functions: ${CabanaMD_MAXSYMMFUNC_NNP} (NNP)" )
+  message(STATUS "Maximum symmetry functions NNP: ${CabanaMD_MAXSYMMFUNC_NNP}")
 endif()
 
 #------------------------------------------------------------

src/CabanaMD_config.hpp.cmakein

@@ -6,14 +6,20 @@
 
 #cmakedefine CabanaMD_ENABLE_NNP
 
-#cmakedefine CabanaMD_LAYOUT_1AoSoA
-#cmakedefine CabanaMD_LAYOUT_2AoSoA
-#cmakedefine CabanaMD_LAYOUT_6AoSoA
-#cmakedefine CabanaMD_VECTORLENGTH @CabanaMD_VECTORLENGTH@
+#cmakedefine CabanaMD_LAYOUT @CabanaMD_LAYOUT@
+#cmakedefine CabanaMD_VECTORLENGTH "@CabanaMD_VECTORLENGTH@"
+#cmakedefine CabanaMD_VECTORLENGTH_0 @CabanaMD_VECTORLENGTH_0@
+#cmakedefine CabanaMD_VECTORLENGTH_1 @CabanaMD_VECTORLENGTH_1@
+#cmakedefine CabanaMD_VECTORLENGTH_2 @CabanaMD_VECTORLENGTH_2@
+#cmakedefine CabanaMD_VECTORLENGTH_3 @CabanaMD_VECTORLENGTH_3@
+#cmakedefine CabanaMD_VECTORLENGTH_4 @CabanaMD_VECTORLENGTH_4@
+#cmakedefine CabanaMD_VECTORLENGTH_5 @CabanaMD_VECTORLENGTH_5@
 
-#cmakedefine CabanaMD_LAYOUT_NNP_1AoSoA
-#cmakedefine CabanaMD_LAYOUT_NNP_3AoSoA
-#cmakedefine CabanaMD_VECTORLENGTH_NNP @CabanaMD_VECTORLENGTH_NNP@
+#cmakedefine CabanaMD_LAYOUT_NNP @CabanaMD_LAYOUT_NNP@
+#cmakedefine CabanaMD_VECTORLENGTH_NNP "@CabanaMD_VECTORLENGTH_NNP@"
+#cmakedefine CabanaMD_VECTORLENGTH_NNP_0 @CabanaMD_VECTORLENGTH_NNP_0@
+#cmakedefine CabanaMD_VECTORLENGTH_NNP_1 @CabanaMD_VECTORLENGTH_NNP_1@
+#cmakedefine CabanaMD_VECTORLENGTH_NNP_2 @CabanaMD_VECTORLENGTH_NNP_2@
 #cmakedefine CabanaMD_MAXSYMMFUNC_NNP @CabanaMD_MAXSYMMFUNC_NNP@
 
 #endif

src/cabanamd_impl.h

@@ -132,36 +132,39 @@ void CbnMD<t_System, t_Neighbor>::init( InputCL commandline )
         else
         {
             using t_device = typename t_System::device_type;
-            if ( input->nnp_layout_type == AOSOA_1 )
-            {
-                if ( serial_neigh )
-                    force = new ForceNNP<t_System, System_NNP<t_device, AoSoA1>,
-                                         t_Neighbor, Cabana::SerialOpTag,
-                                         Cabana::SerialOpTag>( system );
-                if ( team_neigh )
-                    force = new ForceNNP<t_System, System_NNP<t_device, AoSoA1>,
-                                         t_Neighbor, Cabana::TeamOpTag,
-                                         Cabana::TeamOpTag>( system );
-                if ( vector_angle )
-                    force = new ForceNNP<t_System, System_NNP<t_device, AoSoA1>,
-                                         t_Neighbor, Cabana::TeamOpTag,
-                                         Cabana::TeamVectorOpTag>( system );
-            }
-            if ( input->nnp_layout_type == AOSOA_3 )
-            {
-                if ( serial_neigh )
-                    force = new ForceNNP<t_System, System_NNP<t_device, AoSoA3>,
-                                         t_Neighbor, Cabana::SerialOpTag,
-                                         Cabana::SerialOpTag>( system );
-                if ( team_neigh )
-                    force = new ForceNNP<t_System, System_NNP<t_device, AoSoA3>,
-                                         t_Neighbor, Cabana::TeamOpTag,
-                                         Cabana::TeamOpTag>( system );
-                if ( vector_angle )
-                    force = new ForceNNP<t_System, System_NNP<t_device, AoSoA3>,
-                                         t_Neighbor, Cabana::TeamOpTag,
-                                         Cabana::TeamVectorOpTag>( system );
-            }
+#if ( CabanaMD_LAYOUT_NNP == 1 )
+            if ( serial_neigh )
+                force =
+                    new ForceNNP<t_System, System_NNP<t_device, 1>, t_Neighbor,
+                                 Cabana::SerialOpTag, Cabana::SerialOpTag>(
+                        system );
+            if ( team_neigh )
+                force =
+                    new ForceNNP<t_System, System_NNP<t_device, 1>, t_Neighbor,
+                                 Cabana::TeamOpTag, Cabana::TeamOpTag>(
+                        system );
+            if ( vector_angle )
+                force =
+                    new ForceNNP<t_System, System_NNP<t_device, 1>, t_Neighbor,
+                                 Cabana::TeamOpTag, Cabana::TeamVectorOpTag>(
+                        system );
+#elif ( CabanaMD_LAYOUT_NNP == 3 )
+            if ( serial_neigh )
+                force =
+                    new ForceNNP<t_System, System_NNP<t_device, 3>, t_Neighbor,
+                                 Cabana::SerialOpTag, Cabana::SerialOpTag>(
+                        system );
+            if ( team_neigh )
+                force =
+                    new ForceNNP<t_System, System_NNP<t_device, 3>, t_Neighbor,
+                                 Cabana::TeamOpTag, Cabana::TeamOpTag>(
+                        system );
+            if ( vector_angle )
+                force =
+                    new ForceNNP<t_System, System_NNP<t_device, 3>, t_Neighbor,
+                                 Cabana::TeamOpTag, Cabana::TeamVectorOpTag>(
+                        system );
+#endif
         }
     }
 #endif

src/force_types/modules_system_nnp.h

@@ -9,5 +9,8 @@
  * SPDX-License-Identifier: BSD-3-Clause                                    *
  ****************************************************************************/
 
+#if ( CabanaMD_LAYOUT_NNP == 1 )
 #include <system_nnp_1aosoa.h>
+#elif ( CabanaMD_LAYOUT_NNP == 3 )
 #include <system_nnp_3aosoa.h>
+#endif

src/inputCL.cpp

@@ -57,8 +57,6 @@
 InputCL::InputCL()
 {
     device_type = DEFAULT;
-    layout_type = AOSOA_6;
-    nnp_layout_type = AOSOA_3;
     neighbor_type = NEIGH_VERLET_2D;
     force_iteration_type = FORCE_ITER_NEIGH_FULL;
     set_force_iteration = false;
@@ -90,14 +88,6 @@ void InputCL::read_args( int argc, char *argv[] )
                 "  --device-type [TYPE]:     Kokkos device type to run ",
                 "with\n",
                 "                                (SERIAL, OPENMP, CUDA, HIP)" );
-            log( std::cout,
-                 "  --layout-type [TYPE]:     Number of AoSoA for particle ",
-                 "properties\n",
-                 "                                (1AOSOA, 2AOSOA, 6AOSOA)" );
-            log( std::cout,
-                 "  --nnp-layout-type [TYPE]: Number of AoSoA for neural ",
-                 "network potential particle properties\n",
-                 "                                (1AOSOA, 3AOSOA)" );
             log( std::cout,
                  "  --force-iteration [TYPE]: Specify iteration style for ",
                  "force calculations\n",
@@ -168,32 +158,6 @@ void InputCL::read_args( int argc, char *argv[] )
             ++i;
         }
 
-        // AoSoA layout type
-        else if ( ( strcmp( argv[i], "--layout-type" ) == 0 ) )
-        {
-            if ( ( strcmp( argv[i + 1], "1AOSOA" ) == 0 ) )
-                layout_type = AOSOA_1;
-            else if ( ( strcmp( argv[i + 1], "2AOSOA" ) == 0 ) )
-                layout_type = AOSOA_2;
-            else if ( ( strcmp( argv[i + 1], "6AOSOA" ) == 0 ) )
-                layout_type = AOSOA_6;
-            else
-                log_err( std::cout, "Unknown commandline option: ", argv[i],
-                         " ", argv[i + 1] );
-            ++i;
-        }
-        else if ( ( strcmp( argv[i], "--nnp-layout-type" ) == 0 ) )
-        {
-            if ( ( strcmp( argv[i + 1], "1AOSOA" ) == 0 ) )
-                nnp_layout_type = AOSOA_1;
-            else if ( ( strcmp( argv[i + 1], "3AOSOA" ) == 0 ) )
-                nnp_layout_type = AOSOA_3;
-            else
-                log_err( std::cout, "Unknown commandline option: ", argv[i],
-                         " ", argv[i + 1] );
-            ++i;
-        }
-
         // Force Iteration Type Related
         else if ( ( strcmp( argv[i], "--force-iteration" ) == 0 ) )
         {

src/inputFile_impl.h

@@ -77,8 +77,6 @@ InputFile<t_System>::InputFile( InputCL commandline_, t_System *system_ )
     force_type = FORCE_LJ;
     binning_type = BINNING_LINKEDCELL;
 
-    layout_type = commandline.layout_type;
-    nnp_layout_type = commandline.nnp_layout_type;
     neighbor_type = commandline.neighbor_type;
     force_iteration_type = commandline.force_iteration_type;
     force_neigh_parallel_type = commandline.force_neigh_parallel_type;
@@ -487,9 +485,8 @@ void InputFile<t_System>::create_lattice( Comm<t_System> *comm )
     std::ofstream out( output_file, std::ofstream::app );
 
     t_System s = *system;
-    using t_layout = typename t_System::layout_type;
     System<Kokkos::Device<Kokkos::DefaultHostExecutionSpace, Kokkos::HostSpace>,
-           t_layout>
+           CabanaMD_LAYOUT>
         host_system;
 
     using h_t_mass = typename t_System::h_t_mass;

src/mdfactory.h

@@ -76,20 +76,13 @@ class MDfactory
     template <typename t_device>
     static CabanaMD *createImpl( InputCL commandline )
     {
-        int layout = commandline.layout_type;
         int neigh = commandline.neighbor_type;
         bool half_neigh =
             commandline.force_iteration_type == FORCE_ITER_NEIGH_HALF;
 
-        if ( layout == AOSOA_1 )
-            return createImplSystem<System<t_device, AoSoA1>>( neigh,
-                                                               half_neigh );
-        else if ( layout == AOSOA_2 )
-            return createImplSystem<System<t_device, AoSoA2>>( neigh,
-                                                               half_neigh );
-        else if ( layout == AOSOA_6 )
-            return createImplSystem<System<t_device, AoSoA6>>( neigh,
-                                                               half_neigh );
+        return createImplSystem<System<t_device, CabanaMD_LAYOUT>>(
+            neigh, half_neigh );
+
         return nullptr;
     }
 

src/modules_system.h

@@ -9,6 +9,10 @@
  * SPDX-License-Identifier: BSD-3-Clause                                    *
  ****************************************************************************/
 
+#if ( CabanaMD_LAYOUT == 1 )
 #include <system_1aosoa.h>
+#elif ( CabanaMD_LAYOUT == 2 )
 #include <system_2aosoa.h>
+#elif ( CabanaMD_LAYOUT == 6 )
 #include <system_6aosoa.h>
+#endif

src/read_data.h

@@ -320,9 +320,8 @@ void read_lammps_data_file( InputFile<t_System> *input, t_System *s,
     read_lammps_header<t_System>( file, err, s );
 
     // Use a host mirror for reading from data file
-    using t_layout = typename t_System::layout_type;
     System<Kokkos::Device<Kokkos::DefaultHostExecutionSpace, Kokkos::HostSpace>,
-           t_layout>
+           CabanaMD_LAYOUT>
         host_system;
     // Assume near load balance and resize as necessary
     host_system.resize( s->N / comm->num_processes() );
@@ -384,9 +383,8 @@ void write_data( t_System *s, std::string data_file )
 {
     std::ofstream data( data_file );
 
-    using t_layout = typename t_System::layout_type;
     System<Kokkos::Device<Kokkos::DefaultHostExecutionSpace, Kokkos::HostSpace>,
-           t_layout>
+           CabanaMD_LAYOUT>
         host_s;
     s->slice_x();
     auto x = s->x;

src/system.h

@@ -215,7 +215,7 @@ class SystemCommon
     virtual const char *name() { return "SystemNone"; }
 };
 
-template <class t_device, class t_layout>
+template <class t_device, int layout>
 class System : public SystemCommon<t_device>
 {
   public:

src/system_types/system_1aosoa.h

@@ -17,36 +17,32 @@
 #include <system.h>
 
 template <class t_device>
-class System<t_device, AoSoA1> : public SystemCommon<t_device>
+class System<t_device, 1> : public SystemCommon<t_device>
 {
     using t_tuple = Cabana::MemberTypes<T_FLOAT[3], T_FLOAT[3], T_FLOAT[3],
                                         T_INT, T_INT, T_FLOAT>;
     using AoSoA_1 =
-        typename Cabana::AoSoA<t_tuple, t_device, CabanaMD_VECTORLENGTH>;
+        typename Cabana::AoSoA<t_tuple, t_device, CabanaMD_VECTORLENGTH_0>;
     AoSoA_1 aosoa_0;
 
     using SystemCommon<t_device>::N_max;
 
   public:
     using SystemCommon<t_device>::SystemCommon;
 
-    using layout_type = AoSoA1;
-
     // Per Particle Property
-    using t_x = typename System<t_device,
-                                AoSoA1>::AoSoA_1::template member_slice_type<0>;
-    using t_v = typename System<t_device,
-                                AoSoA1>::AoSoA_1::template member_slice_type<1>;
-    using t_f = typename System<t_device,
-                                AoSoA1>::AoSoA_1::template member_slice_type<2>;
+    using t_x =
+        typename System<t_device, 1>::AoSoA_1::template member_slice_type<0>;
+    using t_v =
+        typename System<t_device, 1>::AoSoA_1::template member_slice_type<1>;
+    using t_f =
+        typename System<t_device, 1>::AoSoA_1::template member_slice_type<2>;
     using t_type =
-        typename System<t_device,
-                        AoSoA1>::AoSoA_1::template member_slice_type<3>;
+        typename System<t_device, 1>::AoSoA_1::template member_slice_type<3>;
     using t_id =
-        typename System<t_device,
-                        AoSoA1>::AoSoA_1::template member_slice_type<4>;
-    using t_q = typename System<t_device,
-                                AoSoA1>::AoSoA_1::template member_slice_type<5>;
+        typename System<t_device, 1>::AoSoA_1::template member_slice_type<4>;
+    using t_q =
+        typename System<t_device, 1>::AoSoA_1::template member_slice_type<5>;
     t_x x;
     t_v v;
     t_f f;