BD_BOX: A C repository from razaqadams

# bash examples

####################################
#  Configuration examples, CPU     #
####################################

# default configuration
./configure --prefix=$HOME/bd_box

# default configuration with an alternate compiler (Intel icc)
./configure CC=icc

# configuration with an aggressive optimization and loops unrolling
# for the specified target architecture (64bit mode, gcc)
./configure CC=gcc CFLAGS="-O3 -funroll-loops -march=core2 -m64"

# enabling SSE for nonbonded interactions lists
./configure CC=gcc CFLAGS="-O3 -funroll-loops" --enable-sse

# enabling SSE for nonbonded interactions lists, single precision
./configure CC=gcc CFLAGS="-O3 -funroll-loops" --enable-sse --enable-float

################################################################
# LAPACK configuration examples                                #
################################################################
# system lapack
./configure --with-lapack="-llapack"

# ATLAS: export ATLAS_DIR=$HOME/ATLAS
# command:        ls $ATLAS_DIR
# should give:    include  lib
# command:        ls $ATLAS_DIR/lib
# should give:    libatlas.a  libcblas.a  libf77blas.a  liblapack.a  libptcblas.a  libptf77blas.a
export ATLAS_DIR=$HOME/ATLAS
./configure --with-lapack="-L $ATLAS_DIR/lib -llapack -lcblas -lf77blas -latlas -lgfortran"

# acml 
# command: ls /opt/acml/acml4.2.0/gfortran64/
# should give: libacml.a  libacml.so  libacml_mv.a  libacml_mv.so
export ACML_DIR=/opt/acml/acml4.2.0/gfortran64/
./configure --with-lapack="-L $ACML_DIR/lib -lacml -lacml_mv -lgfortran"

# to use single precision add --enable-float

#Intel MKL 10.3  version (for other version use MKL Advisory) and icc compiler
export INTELLIB_DIR=/opt/intel/mkl/lib/intel64
export CC=/opt/intel/bin/icc
export CXX=/opt/intel/bin/icpc
./configure --with-lapack="-L${INTELLIB_DIR} -Wl,--start-group \
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -Wl,--end-group -openmp -lpthread"

########################################################
# exmaple of configuration for ScaLAPACK #
########################################################

# Using ScaLAPACK with own static version of ATLAS
# ATLAS_DIR directory containing ATLAS
# SCALAPACK_DIR directory containing SCALAPACK AND BLACS
# for example export SCALAPACK_DIR=$HOME/ScaLAPACK
# command:        ls $SCALAPACK_DIR
# should give:    libblacs.a  libblacsCinit.a  libblacsF77init.a  libscalapack.a
# for example export export ATLAS_DIR=$HOME/ATLAS
# command:        ls $ATLAS_DIR
# should give:    include  lib
# command:        ls $ATLAS_DIR/lib
# should give:    libatlas.a  libcblas.a  libf77blas.a  liblapack.a  libptcblas.a  libptf77blas.a

./configure CC=mpicc CFLAGS="-O3" --enable-mpi \
--with-scalapack="-L $SCALAPACK_DIR -lscalapack -lblacsCinit -lblacs -L $ATLAS_DIR/lib -llapack -lcblas -lf77blas -latlas -lgfortran"

# Using ScaLAPACK with system LAPACK
./configure CC=mpicc CFLAGS="-O3" --enable-mpi --with-scalapack="-L $SCALAPACK_DIR -lscalapack -lblacsCinit -lblacs -llapack"

# Using ScaLAPACK with system LAPACK and ScaLAPACK
./configure CC=mpicc CFLAGS="-O3" --enable-mpi --with-scalapack="-lscalapack-openmpi -llapack"

# Run mpi version, with box.prm configuration file
mpiexec -n 4 ./bd_box box.prm --MPI_block=64 --MPI_nprow=2  --MPI_npcol=2

# it's necessary to compile with --enable-mpi
# bd_box compiled with --enable-mpi but without --with-scalapack, will not perform the Cholesky decomposition

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######################################################
# Configuration, GPU using MAGMA and MKL             #
######################################################

# download and install MKL
# download and compile MAGMA with MKL

# directory containing libmagma.a  libmagmablas.a
export MAGMALIB_DIR=~/magma/lib
# directory containing cuda toolkit (bin, ..., src )
export CUDA_DIR=~/cuda
# directory containing cudpp.h  libcudpp.a
export CUDPP_DIR=~/cudpp
# here we're assuming that MKL is configured and all paths are set, you can use MKL advisory for more information
source ~/intel/bin/compilervars.sh intel64
./configure --with-magma="-L${MAGMALIB_DIR} -lmagma -lmagmablas" \
-with-lapack="-lmkl_intel_lp64 -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -liomp5 -lm -lpthread" \
--with-cuda="${CUDA_DIR}" --enable-float CFLAGS="-O3" \
NVCCFLAGS="-O3 -arch=sm_11" --with-cudpp="${CUDPP_DIR}";

# for the current version of BD_BOX --enable-float is essential
# change -arch=sm_11 to -arch=sm20 for Fermi
# change -arch=sm_11 to -arch=sm13 for GTX 200 series
# -arch=sm_11 is ok for GTS250

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###############
# Compilation #
###############

make
make install

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################
#  MS Windows  #
################

Install Windows SDK 7.0 - version 7.1 doesn't work with cuda toolkit 3.2 and doesn't contain OpenMP.

Create directory C:\Program Files\Microsoft Visual Studio 9.0\Common7\Tools
Copy vcvars32.bat there, from C:\Program Files\Microsoft Visual Studio 9.0\VC\bin.
Rename vcvars32.bat to vsvars32.bat; only if does not already exist.
CUDA Toolkit requires that file.

Run "Windows SDK 7.0 Command Prompt" from
Start->All programs->Microsoft Windows SDK->Windows SDK 7.0 Command Prompt

Run SetEnv for platform
example SetEnv /xp

Go to bd_box\src directory.

Run nmake -f bd_box.mak
example: nmake -f bd_box.mak nodebug=1 openmp=1 CPU=AMD64
example: nmake -f bd_box_gpu.mak nodebug=1 openmp=1 CPU=AMD64

or use VS and bd_box.sln and bd_box_gpu.sln.
razaqadams/BD_BOX
