#  Amber configuration file, created with: ./configure -mpi intel

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

# (1)  Location of the installation

BINDIR=/home/aapeters/amber11/bin
LIBDIR=/home/aapeters/amber11/lib
INCDIR=/home/aapeters/amber11/include
DATDIR=/home/aapeters/amber11/dat

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


#  (2) If you want to search additional libraries by default, add them
#      to the FLIBS variable here.  (External libraries can also be linked into
#      NAB programs simply by including them on the command line; libraries
#      included in FLIBS are always searched.)

FLIBS=  -L$(LIBDIR) -lsff_mpi -lpbsa   $(LIBDIR)/arpack.a $(LIBDIR)/lapack.a $(LIBDIR)/blas.a  $(LIBDIR)/libnetcdf.a  -L/opt/intel/composer_xe_2011_sp1.6.233/lib/intel64/ -lifport -lifcore -lsvml 
FLIBS_PTRAJ= $(LIBDIR)/arpack.a $(LIBDIR)/lapack.a $(LIBDIR)/blas.a   -L/opt/intel/composer_xe_2011_sp1.6.233/lib/intel64/ -lifport -lifcore -lsvml
FLIBSF= $(LIBDIR)/arpack.a $(LIBDIR)/lapack.a $(LIBDIR)/blas.a    -lsvml
FLIBS_FFTW2=-L$(LIBDIR) 
###############################################################################

#  (3)  Modify any of the following if you need to change, e.g. to use gcc
#        rather than cc, etc.

SHELL=/bin/sh
INSTALLTYPE=parallel

#  Set the C compiler, etc. 

#          For GNU:  CC-->gcc; LEX-->flex; YACC-->bison -y -t;
#          Note: If your lexer is "really" flex, you need to set
#          LEX=flex below.  For example, on many linux distributions,
#          /usr/bin/lex is really just a pointer to /usr/bin/flex,
#          so LEX=flex is necessary.  In general, gcc seems to need flex.

#   The compiler flags CFLAGS and CXXFLAGS should always be used.
#   By contrast, *OPTFLAGS and *NOOPTFLAGS will only be used with
#   certain files, and usually at compile-time but not link-time.
#   Where *OPTFLAGS and *NOOPTFLAGS are requested (in Makefiles,
#   makedepend and depend), they should come before CFLAGS or
#   CXXFLAGS; this allows the user to override *OPTFLAGS and
#   *NOOPTFLAGS using the BUILDFLAGS variable.
CC=mpicc
CFLAGS= -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DBINTRAJ -DMPI  $(CUSTOMBUILDFLAGS)
CNOOPTFLAGS=
COPTFLAGS=-ip -O3 -xHost -DBINTRAJ -DHASGZ -DHASBZ2 
AMBERCFLAGS= $(AMBERBUILDFLAGS)

CXX=icpc
CPLUSPLUS=icpc
CXXFLAGS= -DMPI  $(CUSTOMBUILDFLAGS)
CXXNOOPTFLAGS=
CXXOPTFLAGS=-O3
AMBERCXXFLAGS= $(AMBERBUILDFLAGS)

NABFLAGS=

LDFLAGS=-shared-intel  $(CUSTOMBUILDFLAGS)
AMBERLDFLAGS=$(AMBERBUILDFLAGS)

LEX=   flex
YACC=  $(BINDIR)/yacc
AR=    ar rv
M4=    m4
RANLIB=ranlib

#  Set the C-preprocessor.  Code for a small preprocessor is in
#    ucpp-1.3;  it gets installed as $(BINDIR)/ucpp;
#    this can generally be used (maybe not on 64-bit machines like altix).

CPP=    $(BINDIR)/ucpp -l

#  These variables control whether we will use compiled versions of BLAS
#  and LAPACK (which are generally slower), or whether those libraries are
#  already available (presumably in an optimized form).

LAPACK=install
BLAS=install
F2C=skip

#  These variables determine whether builtin versions of certain components
#  can be used, or whether we need to compile our own versions.

UCPP=install
C9XCOMPLEX=skip

#  For Windows/cygwin, set SFX to ".exe"; for Unix/Linux leave it empty:
#  Set OBJSFX to ".obj" instead of ".o" on Windows:

SFX=
OSFX=.o
MV=mv
RM=rm
CP=cp

#  Information about Fortran compilation:

FC=mpif90
FFLAGS=  $(LOCALFLAGS) $(CUSTOMBUILDFLAGS)
FNOOPTFLAGS= -O0
FOPTFLAGS= -ip -O3 -xHost
AMBERFFLAGS=$(AMBERBUILDFLAGS)
FREEFORMAT_FLAG= -FR
LM=-lm
FPP=cpp -traditional
FPPFLAGS=-P  -DBINTRAJ -DMPI  $(CUSTOMBUILDFLAGS)
AMBERFPPFLAGS=$(AMBERBUILDFLAGS)


BUILD_SLEAP=install_sleap
XHOME= /usr
XLIBS= -L/usr/lib64 -L/usr/lib
MAKE_XLEAP=skip_xleap

NETCDF=netcdf.mod
NETCDFLIB=$(LIBDIR)/libnetcdf.a
PNETCDF=yes
PNETCDFLIB=$(LIBDIR)/libpnetcdf.a

ZLIB=-lz
BZLIB=-lbz2

HASFC=yes
MDGX=yes
CPPTRAJ=yes
MTKPP=

COMPILER=intel
MKL=
MKL_PROCESSOR=

#CUDA Specific build flags
NVCC=
PMEMD_CU_INCLUDES=
PMEMD_CU_LIBS=
PMEMD_CU_DEFINES=

#PMEMD Specific build flags
PMEMD_FPP=cpp -traditional -DMPI  -P  -DBINTRAJ -DDIRFRC_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC -DFFTLOADBAL_2PROC -DPUBFFT
PMEMD_F90=mpif90
PMEMD_FOPTFLAGS=-ipo -O3 -no-prec-div -xHost
PMEMD_CC=mpicc
PMEMD_COPTFLAGS=-ipo -O3 -no-prec-div -xHost -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DBINTRAJ -DMPI 
PMEMD_FLIBSF= 
PMEMD_LD= mpif90 
LDOUT= -o 

#3D-RISM MPI
RISMSFF=
SANDER_RISM_MPI=sander.RISM.MPI$(SFX)
TESTRISM=

#PUPIL
PUPILLIBS=-lrt -lm -lc -L${PUPIL_PATH}/lib -lPUPIL -lPUPILBlind

#Python
PYINSTALL=