rom-fpmd driver and librom dependency in cmake. librom must be compil…

…ed before mgmol cmake.

CMakeLists.txt

@@ -121,24 +121,12 @@ endif(${MGMOL_WITH_SCALAPACK} OR DEFINED SCALAPACK_ROOT)
 set(USE_LIBROM False CACHE BOOL "Build with libROM")
 set(LIBROM_PATH "" CACHE STRING "Path of libROM")
 if(USE_LIBROM)
+  message(STATUS "LIBROM_PATH: ${LIBROM_PATH}")
   if(NOT LIBROM_PATH)
-    message(FATAL_ERROR "libROM PATH not specified.")
-  else(NOT LIBROM_PATH)
-    set(LIBROM_SCRIPTS_PATH ${LIBROM_PATH}/scripts)
-    message(STATUS "LIBROM_PATH: ${LIBROM_PATH}")
-    message(STATUS "LIBROM_SCRIPTS_PATH: ${LIBROM_SCRIPTS_PATH}")
-    include(ExternalProject)
-    ExternalProject_Add(
-      libROM
-      SOURCE_DIR ${LIBROM_SCRIPTS_PATH}
-      CONFIGURE_COMMAND ""
-      BINARY_DIR ${LIBROM_PATH}
-      BUILD_COMMAND ${LIBROM_SCRIPTS_PATH}/compile.sh -t ${LIBROM_PATH}/cmake/toolchains/simple.cmake
-      INSTALL_COMMAND ""
-    )
-    include_directories(${LIBROM_PATH}/lib)
-    link_directories(${LIBROM_PATH}/build/lib)
+    message(FATAL_ERROR "Cmake is asked to use libROM, but LIBROM_PATH not specified.")
   endif(NOT LIBROM_PATH)
+
+  find_package(libROM REQUIRED)
 endif(USE_LIBROM)
 
 # ARPACK (optional)

cmake_modules/FindlibROM.cmake

@@ -0,0 +1,11 @@
+if(NOT LIBROM_PATH)
+    message(FATAL_ERROR "LIBROM_PATH not specified.")
+endif(NOT LIBROM_PATH)
+
+find_library(LIBROM_LIB libROM.so HINTS "${LIBROM_PATH}/build/lib")
+find_path(LIBROM_INCLUDES librom.h HINTS "${LIBROM_PATH}/lib")
+
+mark_as_advanced(LIBROM_LIB LIBROM_INCLUDES)
+
+include(FindPackageHandleStandardArgs)
+FIND_PACKAGE_HANDLE_STANDARD_ARGS(libROM REQUIRED_VARS LIBROM_LIB LIBROM_INCLUDES)

scripts/build_quartz_libROM.sh

@@ -31,6 +31,9 @@ cd ${BUILD_DIR}
 set USE_LIBROM="On"
 set LIBROM_PATH = ${BUILD_DIR}/libROM
 git clone https://github.com/LLNL/libROM
+cd libROM
+./scripts/compile.sh -t ./cmake/toolchains/default-toss_4_x86_64_ib-librom-dev.cmake
+cd ${BUILD_DIR}
 
 # call cmake
 cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_DIR} \

src/CMakeLists.txt

@@ -191,3 +191,24 @@ endif (${MGMOL_WITH_LIBXC})
 
 install(TARGETS mgmol-opt DESTINATION bin)
 
+# build ROM executable
+if(USE_LIBROM)
+  add_executable(mgmol-rom rom_main.cc)
+  target_include_directories (mgmol-rom PRIVATE ${Boost_INCLUDE_DIRS} ${LIBROM_INCLUDES})
+
+  target_link_libraries(mgmol-rom mgmol_src ${link_libs})
+  target_link_libraries(mgmol-rom ${SCALAPACK_LIBRARIES})
+  target_link_libraries(mgmol-rom ${HDF5_LIBRARIES})
+  target_link_libraries(mgmol-rom ${HDF5_HL_LIBRARIES})
+  target_link_libraries(mgmol-rom ${BLAS_LIBRARIES})
+  target_link_libraries(mgmol-rom ${LAPACK_LIBRARIES})
+  target_link_libraries(mgmol-rom ${Boost_LIBRARIES})
+  target_link_libraries(mgmol-rom ${LIBROM_LIB})
+  if (${OPENMP_CXX_FOUND})
+    target_link_libraries(mgmol-rom OpenMP::OpenMP_CXX)
+  endif()
+  if(${MGMOL_WITH_LIBXC})
+    target_link_libraries(mgmol-rom ${LIBXC_DIR}/lib/libxc.a)
+  endif (${MGMOL_WITH_LIBXC})
+  install(TARGETS mgmol-rom DESTINATION bin)
+endif(USE_LIBROM)

src/rom_main.cc

@@ -0,0 +1,102 @@
+// Copyright (c) 2017, Lawrence Livermore National Security, LLC and
+// UT-Battelle, LLC.
+// Produced at the Lawrence Livermore National Laboratory and the Oak Ridge
+// National Laboratory.
+// LLNL-CODE-743438
+// All rights reserved.
+// This file is part of MGmol. For details, see https://github.com/llnl/mgmol.
+// Please also read this link https://github.com/llnl/mgmol/LICENSE
+
+//
+//                  main.cc
+//
+//    Description:
+//        Real grid, finite difference, molecular dynamics program
+//        for with nonorthogonal localized orbitals.
+//
+//        Uses Mehrstellen operators, multigrid accelerations, and
+//        non-local pseudopotentials.
+//
+//     Includes LDA and PBE exchange and correlation functionals.
+//
+// Units:
+//   Potentials, eigenvalues and operators in Rydberg
+//   Energies in Hartree
+//
+#include <cassert>
+#include <iostream>
+#include <iterator>
+#include <vector>
+using namespace std;
+
+#ifdef _OPENMP
+#include <omp.h>
+#endif
+
+#ifdef USE_CNR
+#include <mkl.h>
+#endif
+
+#include <mpi.h>
+
+#include "Control.h"
+#include "DistMatrix.h"
+#include "ExtendedGridOrbitals.h"
+#include "LocGridOrbitals.h"
+#include "MGmol.h"
+#include "MGmol_MPI.h"
+#include "MPIdata.h"
+#include "MatricesBlacsContext.h"
+#include "Mesh.h"
+#include "PackedCommunicationBuffer.h"
+#include "ReplicatedWorkSpace.h"
+#include "SparseDistMatrix.h"
+#include "magma_singleton.h"
+#include "tools.h"
+
+#include <fenv.h>
+#include <sys/cdefs.h>
+#include <time.h>
+
+#include <boost/program_options.hpp>
+namespace po = boost::program_options;
+
+#include "librom.h"
+
+//#include "MemTrack.h"
+
+int main(int argc, char** argv)
+{
+    // change handling of memory allocation errors
+    set_new_handler(noMoreMemory);
+
+    cout.sync_with_stdio();
+
+    int mpirc = MPI_Init(&argc, &argv);
+    if (mpirc != MPI_SUCCESS)
+    {
+        cerr << "MPI Initialization failed!!!" << endl;
+        MPI_Abort(MPI_COMM_WORLD, 0);
+    }
+    MPI_Comm_rank(MPI_COMM_WORLD, &mype);
+    assert(mype > -1);
+    onpe0 = (mype == 0);
+
+    CAROM::Vector librom_vector(10, false);
+
+    mpirc = MPI_Finalize();
+    if (mpirc != MPI_SUCCESS)
+    {
+        cerr << "MPI Finalize failed!!!" << endl;
+    }
+
+    time_t tt;
+    time(&tt);
+    if (onpe0) cout << " Run ended at " << ctime(&tt) << endl;
+
+    // MemTrack::TrackDumpBlocks();
+
+    //    MemTrack::TrackListMemoryUsage();
+
+    return 0;
+}