parallelization test
- Nurion (test) Installation
libxc $ ./configure --prefix=/home01/t344a01/program/libxc-4.2.3 --enable-shared FC=ifort CC=icc CXX=icpc CFLAGS="-O3" $ make -j $ make install
Trilinos (version: 12.8.1)
$ cat install.py
import os
temp = 'cmake
-D TPL_ENABLE_MKL:BOOL=ON
-D CMAKE_BUILD_TYPE:STRING=RELEASE
-D Trilinos_ENABLE_CXX11:BOOL=ON
-D Trilinos_ENABLE_Fortran:BOOL=OFF
-D Trilinos_ENABLE_OpenMP:BOOL=ON
-D BUILD_SHARED_LIBS:BOOL=ON
-D Trilinos_ENABLE_Isorropia:BOOL=ON
-D Trilinos_ENABLE_Zoltan:BOOL=ON
-D Trilinos_ENABLE_Xpetra:BOOL=OFF
-D Trilinos_ENABLE_Tpetra:BOOL=OFF
-D Trilinos_ENABLE_Belos:BOOL=ON
-D Trilinos_ENABLE_Anasazi:BOOL=ON
-D Trilinos_ENABLE_Ifpack2:BOOL=OFF
-D Trilinos_ENABLE_Teuchos:BOOL=ON
-D Trilinos_ENABLE_AztecOO:BOOL=ON
-D Trilinos_ENABLE_Epetra:BOOL=ON
-D Trilinos_ENABLE_Kokkos:BOOL=OFF
-D Trilinos_ENABLE_KokkosAlgorithms:BOOL=OFF
-D Trilinos_ENABLE_KokkosCore:BOOL=OFF
-D Trilinos_ENABLE_KokkosCompat:BOOL=OFF
-D Trilinos_ENABLE_KokkosLinAlg:BOOL=OFF
-D Trilinos_ENABLE_KokkosContainers:BOOL=OFF
-D Trilinos_ENABLE_KokkosMpiComm:BOOL=OFF
-D ML_ENABLE_MPI:BOOL=ON
-D Epetra_ENABLE_MKL_SPARSE:BOOL=ON
-D MKL_LIBRARY_NAMES:STRING="mkl_blas95_lp64;mkl_intel_lp64;mkl_intel_thread;mkl_core"
-D MKL_LIBRARY_DIRS:PATH=/apps/compiler/intel/18.0.3/mkl/lib/intel64
-D MKL_INCLUDE_DIRS:PATH=/apps/compiler/intel/18.0.3/mkl/include/
-D TPL_ENABLE_BLAS:BOOL=ON
-D BLAS_LIBRARY_DIRS:PATH=/apps/compiler/intel/18.0.3/mkl/lib/intel64
-D BLAS_LIBRARY_NAMES:STRING="mkl_blas95_lp64;mkl_intel_lp64;mkl_intel_thread;mkl_core"
-D TPL_ENABLE_LAPACK:BOOL=ON
-D LAPACK_LIBRARY_DIRS:PATH=/apps/compiler/intel/18.0.3/mkl/lib/intel64
-D LAPACK_LIBRARY_NAMES:STRING="mkl_lapack95_lp64;mkl_intel_lp64;mkl_intel_thread;mkl_core"
-D TPL_ENABLE_MPI:BOOL=ON
-D MPI_BASE_DIR:PATH=/apps/compiler/intel/18.0.3/impi/2018.3.222/intel64/
-D MPI_EXEC:FILEPATH=/apps/compiler/intel/18.0.3/impi/2018.3.222/intel64/bin/mpirun
-D MPI_C_COMPILER:FILEPATH=/apps/compiler/intel/18.0.3/impi/2018.3.222/intel64/bin/mpiicc
-D MPI_CXX_COMPILER:FILEPATH=/apps/compiler/intel/18.0.3/impi/2018.3.222/intel64/bin/mpiicpc
-D CMAKE_INSTALL_PREFIX:PATH=/home01/t344a01/program/trilinos-12.8.1/
-D Teuchos_ENABLE_DEBUG_RCP_NODE_TRACING=ON
-D BUILD_SHARED_LIBS=OFF
-D TPL_FIND_SHARED_LIBS=OFF
-D Trilinos_LINK_SEARCH_START_STATIC=ON
/home01/t344a01/program/trilinos-12.8.1-Source'
os.system(temp)
$ python install.py $ make -j $ make install
ACE-Molecule (Compilation should be performed under /scratch/) $ cmake -D TRILINOS_PATH:PATH=/home01/t344a01/program/trilinos-12.8.1/ -D LIBXC_PATH:PATH=/home01/t344a01/program/libxc-4.2.3 -D CMAKE_CXX_FLAGS:STRING="-std=c++11 -Wall -Wextra -O3 -D USE_EX_DIAG " -D MKL_PATH:PATH=/apps/compiler/intel/18.0.3/mkl/ -D ENABLE_CI:BOOL=TRUE -D ENABLE_EX_DIAG:BOOL=TRUE -D ENABLE_OPT:BOOL=FALSE -D ACE_STATIC_LINK:BOOL=False -D LIBXML2_PATH=/home01/t344a01/program/libxml2/ . $ make