Initial update to SNAP routine [WIP]

CMakeLists.txt

@@ -3,6 +3,14 @@ cmake_minimum_required(VERSION 3.10)
 project(ExaMiniMD LANGUAGES CXX)
 
 find_package(Kokkos 3.0 REQUIRED)
+
+if ((Kokkos_DIR) AND (NOT Kokkos_ROOT))
+  message(STATUS "STATUS using lib64/cmake/Kokkos/KokkosConfig.cmake file (in Kokkos installation point) and Kokkos_DIR set to: ${Kokkos_DIR}")
+else()
+  message(STATUS "STATUS using Kokkos installation point with Kokkos_ROOT: ${Kokkos_ROOT}")
+  message(STATUS "STATUS Kokkos_DIR: ${Kokkos_DIR} automatically set when using Kokkos_ROOT")
+endif()
+
 option(USE_MPI "Build with MPI" ON)
 
 if (USE_MPI)

src/KokkosCore_Config_DeclareBackend.hpp

@@ -0,0 +1,51 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 3.0
+//       Copyright (2020) National Technology & Engineering
+//               Solutions of Sandia, LLC (NTESS).
+//
+// Under the terms of Contract DE-NA0003525 with NTESS,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott ([email protected])
+//
+// ************************************************************************
+//@HEADER
+*/
+#ifndef  KOKKOS_DECLARE_HPP_
+#define  KOKKOS_DECLARE_HPP_
+
+
+
+#endif
+#include <decl/Kokkos_Declare_CUDA.hpp>
+#include <decl/Kokkos_Declare_SERIAL.hpp>

src/KokkosCore_Config_FwdBackend.hpp

@@ -0,0 +1,51 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 3.0
+//       Copyright (2020) National Technology & Engineering
+//               Solutions of Sandia, LLC (NTESS).
+//
+// Under the terms of Contract DE-NA0003525 with NTESS,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott ([email protected])
+//
+// ************************************************************************
+//@HEADER
+*/
+#ifndef  KOKKOS_FWD_HPP_
+#define  KOKKOS_FWD_HPP_
+
+
+
+#endif
+#include <fwd/Kokkos_Fwd_CUDA.hpp>
+#include <fwd/Kokkos_Fwd_SERIAL.hpp>

src/KokkosCore_Config_PostInclude.hpp

@@ -0,0 +1,49 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 3.0
+//       Copyright (2020) National Technology & Engineering
+//               Solutions of Sandia, LLC (NTESS).
+//
+// Under the terms of Contract DE-NA0003525 with NTESS,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott ([email protected])
+//
+// ************************************************************************
+//@HEADER
+*/
+#ifndef  KOKKOS_POST_INCLUDE_HPP_
+#define  KOKKOS_POST_INCLUDE_HPP_
+
+
+
+#endif

src/KokkosCore_Config_SetupBackend.hpp

@@ -0,0 +1,50 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 3.0
+//       Copyright (2020) National Technology & Engineering
+//               Solutions of Sandia, LLC (NTESS).
+//
+// Under the terms of Contract DE-NA0003525 with NTESS,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott ([email protected])
+//
+// ************************************************************************
+//@HEADER
+*/
+#ifndef  KOKKOS_SETUP_HPP_
+#define  KOKKOS_SETUP_HPP_
+
+
+
+#endif
+#include <setup/Kokkos_Setup_Cuda.hpp>

src/Makefile

@@ -14,10 +14,12 @@ EXAMINIMD_PATH = $(subst Makefile,,$(MAKEFILE_PATH))/..
 default: build
 	echo "Start Build"
 
+MY_MPI_EXE = $(shell which mpicxx)
+MY_MPI_PATH = $(dir ${MY_MPI_EXE})
 
 EXE = ExaMiniMD
-CXXFLAGS = -O3 -g
-LINKFLAGS = -O3 -g
+CXXFLAGS = -O3 -g -I${MY_MPI_PATH}../include
+LINKFLAGS = -O3 -g -L${MY_MPI_PATH}../lib -lmpi_ibm -lopen-pal -lopen-rte -lhwloc_ompi -levent_core -levent_pthreads -levent
 
 ifeq ($(MPI), 1)
   CXX = mpicxx

src/examinimd.h

@@ -36,6 +36,9 @@
 //  Questions? Contact Christian R. Trott ([email protected])
 //************************************************************************
 
+#ifndef EXAMINI_H
+#define EXAMINIMD_H
+
 #include <types.h>
 
 #include<system.h>
@@ -69,4 +72,4 @@ class ExaMiniMD {
 
     void shutdown();
 };
-
+#endif //EXAMINIMD_H