FC= gfortran
+FFLAGS = -c ${OPT} -I.
+FFLAGS1 = -c ${OPT1} -I.
CC = cc
CFLAGS = -DLINUX -DPGI -c
-#OPT = -O6
+OPT = -O
#OPT1 = -fbounds-check -g -O
-OPT = -fbounds-check -g
+#OPT = -fbounds-check -g
OPT1 = -g
# -Mvect <---slows down
# -Minline=name:matmat2 <---false convergence
-FFLAGS = -c ${OPT} -I.
-FFLAGS1 = -c ${OPT1} -I.
-
-BIN = ../bin/unres_gfortran_single.exe
-LIBS = -L../xdrf -lxdrf
-CPPFLAGS = -DLINUX -DUNRES -DG77 -DSPLITELE -DPROCOR
+LIBS = -Lxdrf -lxdrf
#-DMOMENT
#-DCO_BIAS
#-DCRYST_TOR
ARCH = LINUX
PP = /lib/cpp -P
-all: unres
+all:
+ @echo "Specify force field: GAB or E0LL2Y"
.SUFFIXES: .F
.F.o:
${FC} ${FFLAGS} ${CPPFLAGS} $*.F
object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
- matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \
+ matmult.o readrtns.o parmread.o gen_rand_conf.o printmat.o map.o \
pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \
cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \
energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \
cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \
mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \
eigen.o blas.o add.o entmcm.o minim_mcmf.o \
- together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \
- indexx.o MP.o compare_s1.o prng_32.o \
- test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \
+ MP.o compare_s1.o prng_32.o \
+ banach.o rmsd.o elecont.o dihed_cons.o \
sc_move.o local_move.o \
intcartderiv.o lagrangian_lesyng.o\
stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \
surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \
- q_measure.o gnmr1.o proc_proc.o
+ q_measure.o gnmr1.o test.o
-unres: ${object}
+GAB: CPPFLAGS = -DPROCOR -DLINUX -DUNRES -DISNAN \
+ -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+GAB: BIN = ../../../bin/unres/MD/unres_gfortran_single_GAB.exe
+GAB: ${object} xdrf/libxdrf.a
cc -o compinfo compinfo.c
- ./compinfo
+ ./compinfo | true
${FC} ${FFLAGS} cinfo.f
- ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+ ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+
+E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DUNRES -DISNAN \
+ -DSPLITELE -DLANG0
+E0LL2Y: BIN = ../../../bin/unres/MD/unres_gfortran_single_E0LL2Y.exe
+E0LL2Y: ${object} xdrf/libxdrf.a
+ cc -o compinfo compinfo.c
+ ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f
+ ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+
+xdrf/libxdrf.a:
+ cd xdrf && make
clean:
- /bin/rm *.o
+ /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
newconf.o: newconf.F
${FC} ${FFLAGS} ${CPPFLAGS} newconf.F