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

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

# (1)  Location of the installation

BINDIR=/u/ac/rossw/amber11/bin
LIBDIR=/u/ac/rossw/amber11/lib
INCDIR=/u/ac/rossw/amber11/include
DATDIR=/u/ac/rossw/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=  $(LIBDIR)/arpack.a  -L/usr/local/intel/mkl/10.0.2.018/lib/em64t -Wl,--start-group /usr/local/intel/mkl/10.0.2.018/lib/em64t/libmkl_intel_lp64.a /usr/local/intel/mkl/10.0.2.018/lib/em64t/libmkl_sequential.a /usr/local/intel/mkl/10.0.2.018/lib/em64t/libmkl_core.a -Wl,--end-group -lpthread -L/usr/local/intel/10.1.017/lib/ -lifport -lifcore -lsvml 
FLIBSF= $(LIBDIR)/arpack.a  -L/usr/local/intel/mkl/10.0.2.018/lib/em64t -Wl,--start-group /usr/local/intel/mkl/10.0.2.018/lib/em64t/libmkl_intel_lp64.a /usr/local/intel/mkl/10.0.2.018/lib/em64t/libmkl_sequential.a /usr/local/intel/mkl/10.0.2.018/lib/em64t/libmkl_core.a -Wl,--end-group -lpthread  -lsvml
FLIBS_FFTW2=$(LIBDIR)/libdrfftw_mpi.a $(LIBDIR)/libdfftw_mpi.a $(LIBDIR)/libdrfftw.a $(LIBDIR)/libdfftw.a
###############################################################################

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

SHELL=/bin/sh

#  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.

CC=mpicc
CXX=icpc
CPLUSPLUS=icpc
CFLAGS= -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DBINTRAJ -DMPI -I/include $(AMBERBUILDFLAGS)
OCFLAGS=-ip -O3 -axSTPW -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DBINTRAJ  -DMPI -I/include $(AMBERBUILDFLAGS)
NABFLAGS=
LDFLAGS= $(AMBERBUILDFLAGS)

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

#  Set the C-preprocessor.  Code for a small preprocessor is in
#    uccp-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=skip
BLAS=skip
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= -O0 $(LOCALFLAGS) $(AMBERBUILDFLAGS)
FOPTFLAGS= -ip -O3 -axSTPW $(LOCALFLAGS) $(AMBERBUILDFLAGS)
FREEFORMAT_FLAG= -FR
LM=-lm
FPP=cpp -traditional -P  -DMKL -DBINTRAJ -DMPI -I/include $(AMBERBUILDFLAGS)
FPPFLAGS=-P  -DMKL -DBINTRAJ -DMPI -I/include $(AMBERBUILDFLAGS)

BUILD_SLEAP=install_sleap
XHOME= /usr/X11R6
XLIBS= -L/usr/X11R6/lib64 -L/usr/X11R6/lib
MAKE_XLEAP=install_xleap

NETCDF=netcdf.mod
NETCDFLIB=../netcdf/lib/libnetcdf.a
PNETCDF=yes
PNETCDFLIB=../pnetcdf/lib/libpnetcdf.a

HASFC=yes
MDGX=no

COMPILER=intel
MKL=/usr/local/intel/mkl/10.0.2.018
MKL_PROCESSOR=em64t

#CUDA Specific build flags
NVCC=$(CUDA_HOME)/bin/nvcc -use_fast_math -O3 -gencode arch=compute_13,code=sm_13 -gencode arch=compute_20,code=sm_20
PMEMD_CU_INCLUDES=-I$(CUDA_HOME)/include -I$(MPI_HOME)/include
PMEMD_CU_LIBS=-L$(CUDA_HOME)/lib64 -L$(CUDA_HOME)/lib -lcufft -lcudart ./cuda/cuda.a
PMEMD_CU_DEFINES=-DCUDA -DMPI -DMPICH_IGNORE_CXX_SEEK

#PMEMD Specific build flags
PMEMD_FPP=cpp -traditional -DMPI -I/include -P  -DMKL -DBINTRAJ -DDIRFRC_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC -DFFTLOADBAL_2PROC -DPUBFFT
PMEMD_F90=mpif90
PMEMD_FOPTFLAGS=-ip -O3 -axSTPW
PMEMD_CC=mpicc
PMEMD_COPTFLAGS=-ip -O3 -axSTPW -DMPICH_IGNORE_CXX_SEEK -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DBINTRAJ -DMPI -I/include
PMEMD_NETCDFLIB=../../netcdf/lib/libnetcdf.a
PMEMD_FLIBSF=-L/usr/local/intel/mkl/10.0.2.018/lib/em64t -Wl,--start-group /usr/local/intel/mkl/10.0.2.018/lib/em64t/libmkl_intel_lp64.a /usr/local/intel/mkl/10.0.2.018/lib/em64t/libmkl_sequential.a /usr/local/intel/mkl/10.0.2.018/lib/em64t/libmkl_core.a -Wl,--end-group -lpthread 
PMEMD_LD= mpif90 
LDOUT= -o 

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

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