configure

#!/bin/bash

printf "configure script for AmberClassic\n\n"

# Store the command
command=`echo "$0 $*"`

#------------------------------------------------------------------------------
#  Set up defaults:
#------------------------------------------------------------------------------

# --- General:
AmberClassicHome=`pwd`
verbose="@"
requested_help="no"
openblas="no"
sfx=""
debug="-DNDEBUG"
fpic="-fPIC"
conda="no"
conda_incflags=""
installtype="serial"
xblasflag="-DCONFIG_FC_UNDERSCORE"

# --- C compiler:
compiler="gnu"
cc="gcc"
cxx="g++"
mpicc="mpicc"
gccflags="-Wno-unused-result"
clangflags=""
clangf=""
gcc10c="-fcommon"
ldflags=""

# --- Fortran compiler:
fc="gfortran"
flibs_arch="-lgfortran -w"
flibs_la=""
flibs_fftw="-lfftw3_omp -lfftw3"
mpif90="mpif90"
gccsys=""
optflags="-g -O3"
gcc10f="-fno-strict-aliasing -Wno-argument-mismatch -fallow-argument-mismatch -fno-inline-arg-packing"
longlines="-ffree-line-length-none"
inc="-I$AmberClassicHome/include"
openmp='yes'
ompflag=""
ompcflag=""
arpack="libarpack"

# --- linear algebra, netcdf, boost, fftw:
boost="yes"
# following for shared libraries:
#  boostlib="-lboost_program_options -lboost_iostreams"
boostlib="\$(LIBDIR)/libboost_program_options.a \$(LIBDIR)/libboost_iostreams.a -lz -lbz2"
netcdflibf_static="\$(LIBDIR)/libnetcdff.a \$(LIBDIR)/libnetcdf.a"
netcdflibf_shared="-L\$(LIBDIR) -lnetcdff -lnetcdf"
netcdflibf=$netcdflibf_static
lapack="skip"
blas="skip"
macAccelerate="no"
fftw_flags=""

#  --- cuda:
cuda="no"
cudaflags=''
cudafflags=''
cuda_arch=''
cuda_arch_flags=''
uspec_arch='false'
cuda_prec='SPFP'

#  --- other:
#short_ene=short_ene_omp.o
short_ene=short_ene.o   # short_ene_omp may slow things down or even crash
moft="moft"
plumed="no"

#------------------------------------------------------------------------------
#  Process command-line flags:
#------------------------------------------------------------------------------

while [ $# -gt 0 ]; do
    case "$1" in
        -h|-H|--h|--he|--hel|--help|-help)
            requested_help="yes";;
        --verbose)
            verbose="";;
        --debug)
            debug="";;
        --noopenmp)
            flibs_fftw="-lfftw3"
            openmp="no";;
        --cuda)
            cuda="yes"
            installtype="cuda"
            cudafflags="-DCUDA"
            fpic="";;
        --cudaprec)      shift; cuda_prec="$1";;
        --cudaarch)      shift; cuda_arch="$cuda_arch $1"; uspec_arch='true';;
        --nogcc10)
            gcc10f=""
            gcc10c="";;
        --conda)
            conda_incflags="-I$CONDA_PREFIX/include"
            clangf="-DCLANG"
            clangflags="-Wno-parentheses"
            installtype="conda"
            cc=$CC
            cxx=$CXX
            fc=$FC
            ldflags=$LDFLAGS
            arpack="skip"
            conda="yes";;
        --noboost)
            boost="no"
            moft="skip";;
        --openblas)
            openblas="yes";;
        --macAccelerate)
            macAccelerate="yes";;
        --static)
            ldflags="-static $ldflags";;
        --plumed)
            plumed="yes";;
        --clang)
            compiler="clang"
            clangf="-DCLANG"
            clangflags="-Wno-parentheses"
            cc="clang"
            cxx="clang++"
            fc="gfortran"
            gccflags=""
            # following assumes this is OSX:
            for x in `gfortran -print-search-dirs | grep libraries | \
                  sed -e "s/libraries: =//g" -e "s/:/ /g"`; do
                test -f $x/libgfortran.dylib && break
            done
            flibs_arch="-L$x -lgfortran -w -Wl,-rpath $x"
            optflags="-g -O3";;
        --mpi)
            mpi="yes"
            fftw_flags="--enable-mpi=yes"
            mpiflag="-DMPI"
            short_ene=short_ene.o
            installtype="parallel"
            sfx=".MPI";;
        *)
            echo "Option $1 not recognized"
            exit 1
    esac
    shift
done

if [ "$requested_help" = "yes" ] ; then
    printf "Usage:  ./configure [OPTIONS]\n"
    printf "\nCompilers:\n"
    printf "    --clang         use clang/gfortran; gcc/gfortran is default\n"
    printf "                      (implies OSX; no openmp support for now)\n"
    printf "    --verbose       give build details, otherwise be more silent\n"
    printf "    --nogcc10       use flags for gcc9 and below\n"
    printf "\nPerformance options:\n"
    printf "    --noopenmp      don't use of OPENMP in msander and libsff\n"
    printf "    --mpi           build only msander.MPI and mdgx.MPI; uses mpi stack in PATH\n"
    printf "    --cuda          build only msander.cuda\n"
    printf "                      [With both --mpi and --cuda, build only msander.cuda.MPI]\n"
    printf "    --cudaprec      [SPFP|DPFP], cuda precision, default is SPFP\n"
    printf "    --cudaarch      <kepler|maxwell|pascal|volta|turing|ampere|ada>\n"
    printf "\nLess-common options:\n\n"
    printf "    --openblas      use openBLAS routines from a system library\n"
    printf "    --macAccelerate use Apple Accelerate framework for linear algebra\n"
    printf "    --static        use static linking (experimental)\n"
    printf "\n"
    exit 0
fi

#  extra logic related to command-line arguments: generally, things
#      that need to be decided only after all arguments have been processed

if [ "$openmp" == "yes" ]; then
  if [ "$compiler" == "clang" ]; then
     ompcflag="-Xclang -fopenmp -DOPENMP"
  else
     ompcflag="-fopenmp -DOPENMP"
  fi
fi
if [ "$mpi" == "yes" ]; then
  fc="$mpif90"
  cc="$mpicc"
  flibs_fftw="-lfftw3_mpi $flibs_fftw -lmpi"
fi
if [ "$mpi" == "yes" -a "$cuda" == "yes" ]; then
  installtype="mpicuda"
fi

#------------------------------------------------------------------------------
#  Make some needed directories:
#------------------------------------------------------------------------------
mkdir -p bin
mkdir -p bin/wrapped_progs
mkdir -p lib
mkdir -p include
cp src/msander/sander.h include

#------------------------------------------------------------------------------
#  Initialize variables that are architecture specific:
#------------------------------------------------------------------------------
OS=`uname -s`
if [ "$OS" = "Darwin" ]; then
   is_mac='yes'
   shared_suffix=.dylib
   make_shared=-dynamiclib
   lm=
else
   is_mac='no'
   shared_suffix=.so
   make_shared=-shared
   lm=-lm
fi

#--------------------------------------------------------------------------
#  Test if the C compiler works:
#--------------------------------------------------------------------------

cat <<EOF >testp.c
#include <stdio.h>
int main()
{
   printf( "testing a C program\n" );
}
EOF

cc_version=`$cc --version 2>&1 | head -1`
printf "Testing $cc_version ..."
$cc -o testp testp.c
./testp | grep "testing a C program" > /dev/null
status=$?

if [ $status -gt 0 ]; then
    printf "\nError: Unable to compile a C program using gcc\n"
    printf "       Please check your compiler settings.\n"
    exit 1
else
    printf "OK\n"
fi
/bin/rm -f testp.c testp.o testp

#--------------------------------------------------------------------------
#  Test if the Fortran compiler works:
#--------------------------------------------------------------------------

cat <<EOF >testp.f
      program testf
      write(6,*) 'testing a Fortran program'
      end program testf
EOF

fc_version=`$fc --version 2>&1 | head -1`
printf "Testing $fc_version ..."
$fc -o testp testp.f
./testp | grep "testing a Fortran program" > /dev/null
status=$?

if [ $status -gt 0 ]; then
    printf "\nError: Unable to compile a Fortran program using gfortran\n"
    printf "       Please check your compiler settings.\n"
    exit 1
else
	printf "OK\n"
fi
/bin/rm -f testp.f testp.o testp

#--------------------------------------------------------------------------
#  Test if bison is available and works
#--------------------------------------------------------------------------

  printf "Testing bison ..."
  cat <<EOF >testp.y
%{
static int curItemNo, curValueNo, itemIndex;
%}
%token NUMBER
%%
term: NUMBER  { curItemNo = 1; }

%%
EOF

bison -y testp.y
status=$?

if [ $status -gt 0 ]; then
    echo ""
    echo "Error: Unable to run bison."
    echo "       Please check your PATH, or install the program."
    echo ""
    exit 1
else
    printf "OK\n\n"
fi

/bin/rm -f testp.y y.tab.c

#--------------------------------------------------------------------------
#  Configure the linear algebra libraries:
#--------------------------------------------------------------------------

if [ "$openblas" == "yes" ]; then
   echo "using OpenBLAS libraries from system"
   flibs_la="-larpack -lopenblas -lpthread"
elif [ "$conda" == "yes" ]; then
   echo "using OpenBLAS libraries from conda-forge"
   echo "using arpack   libraries from conda-forge"
   flibs_la="-L$CONDA_PREFIX/lib -lopenblas -larpack -lpthread"
elif [ "$macAccelerate" == "yes" ]; then
   echo "using macAccelerate frameworks"
   flibs_la="-larpack -framework Accelerate"
else
   # use the compiled versions;
   flibs_la="-larpack -llapack -lblas"
   lapack=liblapack
   blas=libblas
fi

#--------------------------------------------------------------------------
#  Configure and build netcdf:
#--------------------------------------------------------------------------

if [ "$conda" == "yes" ]; then

   netcdflibf="-L$CONDA_PREFIX/lib -lnetcdff -lnetcdf"
   echo "using netcdf   libraries from conda-forge"

elif [ ! -s "lib/libnetcdf.a" ]; then
   cd src/netcdf-c-4.7.2
   printf "Configuring the NetCDF C interface..."
   make clean > /dev/null 2>&1
   ./configure CC="$cc" CFLAGS="-fPIC" LDFLAGS="" \
      --prefix=$AmberClassicHome --disable-netcdf-4 --disable-dap \
      --disable-shared --disable-doxygen > ../netcdf_c.config.log 2>&1
   ncerror=$?
   if [ $ncerror -gt 0 ]; then
       echo "Error: NetCDF configure failed!  Check netcdf_c.config.log"
       exit 1
   else
       echo "OK"
   fi
   # The NetCDF C interface MUST be present prior to configuring the
   # Fortran interface, so build it now.
   printf "Compiling the NetCDF C interface..."
   make install > ../netcdf_c.compile.log 2>&1
   if [ $? -ne 0 ]; then
       echo "Error: NetCDF compile failed!  Check netcdf_c.compile.log"
       exit 1
   else
       echo "OK"
   fi
   # NetCDF Fortran configure/build
   cd ../netcdf-fortran-4.5.2
   # The NetCDF Fortran config script will need access to the C library.
   export LD_LIBRARY_PATH="$AmberClassicHome/lib:$LD_LIBRARY_PATH"
   printf "Configuring the NetCDF Fortran interface..."
   make clean > /dev/null 2>&1
   ./configure  CC="$cc" CFLAGS="-fPIC" \
                  LDFLAGS="-L$AmberClassicHome/lib $ldflags" \
                  CPPFLAGS="-I$AmberClassicHome/include" \
                  FC="$fc" FCFLAGS="" \
                  F77="$fc" FFLAGS="-fPIC" --disable-shared  --disable-doxygen \
                  --prefix=$AmberClassicHome >> ../netcdf_f.config.log 2>&1
   ncerror=$?
   if [ $ncerror -gt 0 ]; then
       echo "Error: NetCDF configure failed!  Check netcdf_f.config.log"
       exit 1
   else
       echo "OK"
   fi
   # Build the fortran interface
   printf "Compiling the NetCDF Fortran interface..."
   make install > ../netcdf_f.compile.log 2>&1
   if [ $? -ne 0 ]; then
     echo "Error: NetCDF Fortran compile failed!  Check netcdf_f.compile.log"
     exit 1
   else
       echo "OK"
   fi
   cd ../..
else
   echo "Using the existing netcdf libraries"
fi

#--------------------------------------------------------------------------
#  Configure and build FFTW3:
#--------------------------------------------------------------------------

if [ "$conda" == "yes" ]; then

   flibs_fftw="-L$CONDA_PREFIX/lib $flibs_fftw"
   echo "using fftw     libraries from conda-forge"

else

   if [ ! -s "lib/libfftw3.a" ] || \
       [ "$mpi" == "yes" -a ! -s "lib/libfftw3_mpi.a" ] || \
       [ "$cc" != "clang" -a "$openmp" == "yes" -a ! -s "lib/libfftw3_omp.a" ]; then

       if [ "$openmp" == "no" -o "$cc" == "clang" ]; then
          enableomp=""
       else
          enableomp="--enable-openmp"
       fi

       # enable_sse="--enable-sse=no --enable-sse2=no --enable-avx=no"
       enable_sse="--enable-sse2=yes --enable-avx=yes"

       printf "\nConfiguring fftw-3.3 with $cc and $fc..."
       cd src/fftw-3.3 && \
           ./configure --disable-doc --prefix=$AmberClassicHome \
           --libdir=$AmberClassicHome/lib $enableomp $fftw_flags \
           --enable-static $enable_sse MPICC="$mpicc" \
           CC="$cc" CFLAGS="$gccsys $optflags -fPIC"  \
           F77="$fc" FFLAGS="$optflags -fPIC" \
           FLIBS="$flibs_arch"  > fftw3_config.log 2>&1
         ncerror=$?
       if [ $ncerror -gt 0 ]; then
           echo "Error: FFTW configure returned $ncerror"
           exit 1
       else
           echo "OK"
       fi

       # Build FFTW3
       printf "Compiling the FFTW3 interface..."
       make install > fftw3.compile.log 2>&1
       if [ $? -ne 0 ]; then
         printf "\nError: FFTW3 compile failed.\n"
         exit 1
       else
         printf "OK\n"
      fi
      cd ../..
   else
      echo "Using the existing fftw3  libraries"
   fi
fi

#--------------------------------------------------------------------------
#  Configure and build Boost subset:
#--------------------------------------------------------------------------

if [ "$boost" == "yes" ]; then
   if [ "$conda" == "yes" ]; then
 
      boostlib="-L$CONDA_PREFIX/lib -lboost_program_options -lboost_iostreams"
      echo "using boost    libraries from conda-forge"

   elif [ ! -s "lib/libboost_iostreams.a" ]; then 

      printf "\nInstalling boost subset: $boostlib\n"
      cd src/boost_1_86_0
      make install_boost
      cd ../..

   else
      echo "Using the existing boost  libraries"
   fi
fi

#---------------------------------------------------------------------!
# Check for CUDA tool kit and compiler                                !
#---------------------------------------------------------------------!

# this function sets the user defined cuda architecture flags, if specified
set_uspec_arch(){
  for carch in $cuda_arch; do
    case "$carch" in
      kepler)
        echo "Configuring for SM3.0"
        cuda_arch_flags="$cuda_arch_flags $sm30flags"
        cuda_dc_flags='-Xptxas --disable-optimizer-constants';;
      maxwell)
        echo "Configuring for SM5.0"
        cuda_arch_flags="$cuda_arch_flags $sm50flags"
        cuda_dc_flags='-Xptxas --disable-optimizer-constants';;
      pascal)
        echo "Configuring for SM6.0"
        cuda_arch_flags="$cuda_arch_flags $sm60flags"
        cuda_dc_flags='-Xptxas --disable-optimizer-constants';;
      volta)
        echo "Configuring for SM7.0"
        cuda_arch_flags="$cuda_arch_flags $sm70flags"
        if [ `echo "$cudaversion < 10.0 "| bc` -gt 0 ]; then
          cuda_dc_flags='-Xptxas --disable-optimizer-constants'
        fi
        ;;
      turing)
        echo "Configuring for SM7.5"
        cuda_arch_flags="$cuda_arch_flags $sm75flags";;
      ampere)
        echo "Configuring for SM8.0 and SM8.6"
        cuda_arch_flags="$cuda_arch_flags $sm80flags $sm86flags";;
      ada)
        echo "Configuring for SM8.9"
        cuda_arch_flags="$cuda_arch_flags $sm89flags";;
    esac
  done
}

if [ "$cuda" = 'yes' ]; then
  if [ -z "$CUDA_HOME" ]; then
    echo  "Error: CUDA_HOME environment variable is not set."
    echo  "Please make sure CUDA toolkit is loaded."
    exit 1
  fi

  if [ ! -x "$CUDA_HOME/bin/nvcc" ]; then
    echo  "Error: nvcc compiler is not available in $CUDA_HOME/bin/"
    exit 1
  fi

  if [ -z "$NVCC" ]; then nvcc="$CUDA_HOME/bin/nvcc"; else nvcc="$NVCC"; fi

    #SM8.9 = 4090
    sm89flags='-gencode arch=compute_89,code=sm_89'
    #SM8.6 = 3080, 3090(?)
    sm86flags='-gencode arch=compute_86,code=sm_86'
    #SM8.0 = A100
    sm80flags='-gencode arch=compute_80,code=sm_80'
    #SM7.5 = RTX20xx, Tesla T4, Quadro RTX, RTX Titan
    sm75flags='-gencode arch=compute_75,code=sm_75'
    #SM7.0 = V100, Titan V
    sm70flags='-gencode arch=compute_70,code=sm_70'
    #SM6.0 = GP100 / P100 = DGX-1
    sm60flags='-gencode arch=compute_60,code=sm_60'
    #SM5.0 = M40
    sm50flags='-gencode arch=compute_50,code=sm_50'
    #SM3.5 = Kepler (late)
    sm35flags='-gencode arch=compute_35,code=sm_35'

    cudaversion=`$nvcc --version | awk '/release/{print substr($5,1,4)}'`

    if [ "${cudaversion:0:2}" = "12" ]; then
      echo "CUDA Version $cudaversion detected"
      if [ "$uspec_arch" = 'true' ]; then
        set_uspec_arch
      else
        echo "Configuring for SM5.0,6.0,7.0,7.5,8.0,8.6,8.9"
        cuda_arch_flags="$sm50flags $sm60flags $sm70flags $sm75flags $sm80flags $sm86flags $sm89flags"
        cuda_dc_flags='-Xptxas --disable-optimizer-constants'
      fi
    elif [ "${cudaversion:0:2}" = "11" ]; then
      echo "CUDA Version $cudaversion detected"
      if [ "$uspec_arch" = 'true' ]; then
        set_uspec_arch
      else
        echo "Configuring for SM3.5,5.0,6.0,7.0,7.5,8.0"
        cuda_arch_flags="$sm35flags $sm50flags $sm60flags $sm70flags $sm75flags $sm80flags"
        cuda_dc_flags='-Xptxas --disable-optimizer-constants'
      fi
    elif [ "${cudaversion:0:2}" = "10" ]; then
      echo "CUDA Version $cudaversion detected"
      if [ "$uspec_arch" = 'true' ]; then
        set_uspec_arch
      else
        echo "Configuring for SM3.5,5.0,6.0,7.0,7.5"
        cuda_arch_flags="$sm35flags $sm50flags $sm60flags $sm70flags $sm75flags"
        cuda_dc_flags='-Xptxas --disable-optimizer-constants'
      fi
    elif [ "${cudaversion:0:1}" = "9" ]; then
      echo "CUDA Version $cudaversion detected"
      if [ "$uspec_arch" = 'true' ]; then
        set_uspec_arch
      else
        echo "Configuring for SM3.5,5.0,6.0,7.0"
        cuda_arch_flags="$sm35flags $sm50flags $sm60flags $sm70flags"
        cuda_dc_flags='-Xptxas --disable-optimizer-constants'
      fi
    elif [ "${cudaversion:0:1}" = "8" ]; then
      echo "CUDA Version $cudaversion detected"
      if [ "$uspec_arch" = 'true' ]; then
        set_uspec_arch
      else
        echo "Configuring for SM3.5,5.0,6.0,7.0"
        cuda_arch_flags="$sm35flags $sm50flags $sm60flags $sm70flags"
        cuda_dc_flags='-Xptxas --disable-optimizer-constants'
      fi
    else
      echo  "Error: Unsupported CUDA version $cudaversion detected. "
      echo  "       requires at least CUDA version 8.0 "
      exit 1
    fi

    if [ "$cuda_prec" = 'SPFP' ]; then
       prec_model=-DCUDA_PRECISION=Single
       printf "Using SPFP precision model\n"
    else
       prec_model=-DCUDA_PRECISION=Double
       printf "Using DPFP precision model\n"
    fi

fi

#--------------------------------------------------------------------------
#  create the config.h file:
#--------------------------------------------------------------------------

cat <<EOF > config.h

#  AmberClasic configuration file.
#  Created on `date` via $command
#
#  Compilers:
#      $cc : $cc_version
#      $fc : $fc_version

###############################################################################

# (1)  Location of the installation

BASEDIR=$AmberClassicHome
BINDIR=\$(BASEDIR)/bin
LIBDIR=\$(BASEDIR)/lib
INCDIR=\$(BASEDIR)/include
DATDIR=\$(BASEDIR)/dat
LOGDIR=\$(BASEDIR)/logs

###############################################################################

#  (2) Flags that depend on OS type

SHARED_SUFFIX=$shared_suffix
MAKE_SHARED=$make_shared
LM=$lm

###############################################################################

#  (3) specify some library options:

NETCDFLIBF=$netcdflibf
BOOSTLIB=$boostlib
LAPACK=$lapack
BLAS=$blas

###############################################################################

#  (4)  C compilers:

CC=$cc
CXX=$cxx
CFLAGS=$gccflags $clangf $clangflags $ompcflag $inc $gcc10c $fpic $debug $conda_incflags $xblasflag
CNOOPTFLAGS=-g -O0
COPTFLAGS=$optflags
# (FLIBS is for C/NAB codes)
FLIBS= $ompcflag -lsff -lnabc $flibs_la $netcdflib $netcdflibf $ciflib $flibs_arch $ldflags $lm

###############################################################################

#  (5)  Fortran compiler:

FC=$fc
FFLAGS=$clangf $inc $ompflag $mpiflag $gcc10f $fpic $longlines $plumed_def $conda_incflags
FLIBSF=-lrism -lxray $flibs_fftw $flibs_la $plumed_load
FNOOPTFLAGS= -O0 -g
FOPTFLAGS=$optflags
SHORT_ENE=$short_ene

###############################################################################

#  (6)  other flags:

LDFLAGS=$ldflags $lm
AR=    ar rv
RANLIB=ranlib
MV=mv
CP=cp
MAKE=make --no-print-directory
SFX=$sfx
VB=$verbose
INSTALLTYPE=$installtype
FLEX=flex
BISON=bison
MOFT=$moft
ARPACK=$arpack
MDGXLIBS=$flibs_fftw $flibs_la $netcdflib

# CUDA:
CUDAFLAGS=$cudafflags $prec_model $cuda_arch_flags $cuda_dc_flags
CUDAFFLAGS=$cudafflags
NVCC_CFLAGS=-Wno-deprecated-gpu-targets $clangf $inc $fpic $debug $conda_incflags

# PLUMED related variables:
PLUMED_INCLUDE_FILE=
PLUMED_LOAD=Plumed.o
PLUMED_DEPENDENCIES=Plumed.o

EOF

#--------------------------------------------------------------------------
#  create the config_testing.h file:
#--------------------------------------------------------------------------

cat <<EOF > config_testing.h

#  AmberClasic configuration file for testing.

INSTALLTYPE=$installtype
EOF

printf "\nThe next step is to type 'make clean && make install'\n\n"

exit 0