Hello,
Thanks for your prompt reply.
I have tried both compilers, intel and gnu.
Each time I start from running a new configure with no arguments but the
compiler,
./configure intel or ./configure gnu
The configure.h file is created each time, and when the compiler is gnu, it
looks like this:
# Amber configuration file.
# Created at Fri Oct 11 21:56:12 CEST 2019 via ./configure gnu
###############################################################################
# (1) Location of the installation
BASEDIR=/home/dlaage/SEBOMD/amber18
AMBER_PREFIX=/home/dlaage/SEBOMD/amber18
BINDIR=/home/dlaage/SEBOMD/amber18/bin
LIBDIR=/home/dlaage/SEBOMD/amber18/lib
INCDIR=/home/dlaage/SEBOMD/amber18/include
DATDIR=/home/dlaage/SEBOMD/amber18/dat
LOGDIR=/home/dlaage/SEBOMD/amber18/logs
AMBER_SOURCE=/home/dlaage/SEBOMD/amber18
###############################################################################
# (2) If you want NAB 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= -lsff -lpbsa -lrism -lfftw3 -larpack -llapack -lblas -lnetcdf
-lgfortran
-w
FLIBS_PTRAJ= -larpack -llapack -lblas -lgfortran -w
FLIBSF= -larpack -llapack -lblas -lxblas-amb
FLIBS_FFTW3= -lfftw3
###############################################################################
# (3) Modify any of the following if you need to change, e.g. to use gcc
# rather than cc, etc.
SHELL=/bin/sh
INSTALLTYPE=serial
BUILDAMBER=
# Set the C compiler, etc.
# The configure script should be fine, but if you need to hand-edit,
# here is some info:
# Example: CC-->gcc; LEX-->flex; YACC-->yacc (built in byacc)
# Note: If your lexer is "really" flex, you need to set
# LEX=flex below. For example, on some 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.
# AMBERBUILDFLAGS provides a hook into all stages of the build process.
# It can be used to build debug versions, invoke special features, etc.
# Example: make AMBERBUILDFLAGS='-O0 -g' sander
#
CC=gcc
CFLAGS=-fPIC -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DBINTRAJ -DHASGZ
-DHASBZ2 -D__PLUMED_HAS_DLOPEN $(CUSTOMBUILDFLAGS) $(AMBERBUILDFLAGS)
CNOOPTFLAGS=
COPTFLAGS=-O3 -mtune=native
AMBERCFLAGS= $(AMBERBUILDFLAGS)
WARNFLAGS=-Wall -Wno-unused-function
CXX=g++
CPLUSPLUS=g++
CXXFLAGS=-fPIC $(CUSTOMBUILDFLAGS) $(AMBERBUILDFLAGS)
CXXNOOPTFLAGS=
CXXOPTFLAGS=-fPIC -O3
AMBERCXXFLAGS= $(AMBERBUILDFLAGS)
NABFLAGS= $(AMBERBUILDFLAGS)
PBSAFLAG=$(AMBERBUILDFLAGS)
FP_FLAGS=
LDFLAGS= $(CUSTOMBUILDFLAGS) $(AMBERBUILDFLAGS)
AMBERLDFLAGS=$(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;
CPP=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
WINE=# Information about Fortran compilation:
FC=gfortran
FFLAGS= -fPIC $(LOCALFLAGS) $(CUSTOMBUILDFLAGS) -I$(INCDIR) $(NETCDFINC)
$(AMBERBUILDFLAGS)
FNOOPTFLAGS= -O0
FOPTFLAGS= -O3 -mtune=native
AMBERFFLAGS=$(AMBERBUILDFLAGS)
FREEFORMAT_FLAG= -ffree-form
LM=-lm
FPP=cpp -traditional -P
FPPFLAGS= -DBINTRAJ -DEMIL $(CUSTOMBUILDFLAGS) $(AMBERBUILDFLAGS)
AMBERFPPFLAGS=$(AMBERBUILDFLAGS)
FCREAL8=-fdefault-real-8
NOFORTRANMAIN=-lgfortran -w
FWARNFLAGS=-Wall -Wno-unused-function
XHOME= /usr
XLIBS=
MAKE_XLEAP=install_xleap
NETCDF=$(INCDIR)/netcdf.mod
NETCDFLIB=$(LIBDIR)/libnetcdf.a
NETCDFLIBF=$(LIBDIR)/libnetcdff.a $(LIBDIR)/libnetcdf.a
NETCDFINC=-I$(INCDIR)
PNETCDFLIB=
PNETCDFINC=
PNETCDFDEF=
FFTWLIB=-lfftw3
SANDERAPI_LIB=-L$(LIBDIR) -lsander
SANDERAPI_DEF=-DUSE_SANDERLIB
SANDERAPI_DEP=$(LIBDIR)/libsander$(SHARED_SUFFIX)
BUILD_SANDERAPI=build_sanderapi
EMIL=EMIL
EMILLIB=$(LIBDIR)/libemil.a -lstdc++
FEP_MODE=gti
ZLIB=-lz
BZLIB=-lbz2
HASFC=yes
XBLAS=$(LIBDIR)/libxblas-amb.a
FFTW3=$(LIBDIR)/libfftw3.a
MDGX=yes
COMPILER=gnu
MKL=
MKL_PROCESSOR=
READLINE=readline/libreadline.a
#CUDA Specific build flags
NVCC=
PMEMD_CU_INCLUDES=
PMEMD_CU_LIBS=
PMEMD_CU_DEFINES=
PMEMD_CU_EXTRA=
PBSA_CU_LIBS=
#CUDA Specific build flags
NVCC=
PMEMD_CU_INCLUDES=
PMEMD_CU_LIBS=
PMEMD_CU_DEFINES=
PMEMD_CU_EXTRA=
PBSA_CU_LIBS=
#PMEMD Specific build flags
PMEMD_F90=gfortran -DBINTRAJ -DEMIL -DPUBFFT -DGNU_HACKS
PMEMD_FOPTFLAGS=-O3 -mtune=native $(AMBERBUILDFLAGS)
PMEMD_CC=gcc
PMEMD_COPTFLAGS=-O3 -mtune=native -D_FILE_OFFSET_BITS=64
-D_LARGEFILE_SOURCE -DBINTRAJ $(AMBERBUILDFLAGS)
PMEMD_FLIBSF=-larpack -llapack -lblas -lxblas-amb $(LIBDIR)/libemil.a
-lstdc++
PMEMD_LD=gfortran $(AMBERBUILDFLAGS)
LDOUT= -o
PMEMD_GNU_BUG303=-fno-tree-vectorize
PMEMD_INTEL_BUG360=
# build pmemd.gem?
PMEMD_GEM=no
#for SFF:
SFF_INTEL_BUG361=
#for NAB:
MPI=
#1D-RISM
RISM=yes
#3D-RISM NAB
RISMSFF=-DRISMSFF
SFF_RISM_INTERFACE=../rism/amber_rism_interface.NAB.o
TESTRISMSFF=testrism
#3D-RISM SANDER
RISMSANDER=-DRISMSANDER
SANDER_RISM_INTERFACE=../rism/amber_rism_interface.SANDER.o
FLIBS_RISMSANDER=-lrism
#for EMIL:
EMIL_MPIFLAGS=
#PUPIL
PUPILLIBS=-lrt -lm -lc -L${PUPIL_PATH}/lib -lPUPIL -lPUPILBlind
#Python interpreter we are using and install options
PYTHON=/home/dlaage/SEBOMD/amber18/bin/amber.python
PYTHON_INSTALL=--prefix=$(AMBER_PREFIX)
SKIP_PYTHON=no
PYTHONPATH=$(AMBER_PREFIX)/lib/python/site-packages
PYSANDER=skip
PYTRAJ=no_pytraj
LIBCPPTRAJ=no_libcpptraj
MAKE_SAXS=install
#For LIO QM GPU Library
LIOLIBS=
# OS-specific rules for making shared objects
SHARED_SUFFIX=.so
MAKE_SHARED=-shared
# PLUMED related variables:
PLUMED_INCLUDE_FILE=
PLUMED_LOAD=Plumed.o -ldl -Wl,-export-dynamic
PLUMED_DEPENDENCIES=Plumed.o
# MEMEMBED for packmol_memgen
MEMEMBED=
Science is built with facts as a house is with stones, but a collection of
facts is no more a science than a heap of stones is a house. - Henri
Poincaré
°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°
Margarita I. Bernal-Uruchurtu
Centro de Investigaciones Química, UAEM
+52.777.329.7000 ext 6003
mabel.uaem.mx
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Received on Mon Oct 14 2019 - 10:30:02 PDT
