1 ###################################################################
2 INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
3 #INSTALL_DIR = /users/software/mpich2-1.4.1p1_intel
10 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
11 FFLAGS1 = -c -g -CA -CB -I$(INSTALL_DIR)/include
12 FFLAGS2 = -c -O3 -I$(INSTALL_DIR)/include
13 FFLAGSE = -c -O3 -ipo -opt_report -I$(INSTALL_DIR)/include
17 # -lmpl necessary in mpich
18 #LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -lmpl -CB
19 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -CB
26 @echo "Specify force field: GAB, 4P or E0LL2Y"
30 ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
33 object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
34 matmult.o readrtns.o parmread.o gen_rand_conf.o printmat.o map.o \
35 pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \
36 cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \
37 energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \
38 cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \
39 mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \
40 eigen.o blas.o add.o entmcm.o minim_mcmf.o \
41 MP.o compare_s1.o prng_32.o \
42 banach.o rmsd.o elecont.o dihed_cons.o \
43 sc_move.o local_move.o \
44 intcartderiv.o lagrangian_lesyng.o\
45 stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \
46 surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \
47 q_measure.o gnmr1.o test.o dfa.o ssMD.o
51 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
52 -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
53 GAB: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_GAB.exe
54 GAB: ${object} xdrf/libxdrf.a
55 cc -o compinfo compinfo.c
57 ${FC} ${FFLAGS} cinfo.f
58 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
60 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
61 -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
62 4P: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_4P.exe
63 4P: ${object} xdrf/libxdrf.a
64 cc -o compinfo compinfo.c
66 ${FC} ${FFLAGS} cinfo.f
67 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
69 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
71 #E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_E0LL2Y.exe
72 E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
73 E0LL2Y: ${object} xdrf/libxdrf.a
74 cc -o compinfo compinfo.c
76 ${FC} ${FFLAGS} cinfo.f
77 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
84 /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
87 ${FC} ${FFLAGS} ${CPPFLAGS} test.F
89 chainbuild.o: chainbuild.F
90 ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F
93 ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f
95 parmread.o : parmread.F
96 ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F
99 ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f
101 cartder.o : cartder.F
102 ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F
104 readpdb.o : readpdb.F
105 ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
108 ${FC} ${FFLAGS2} ${CPPFLAGS} -vec-report2 sumsld.f
111 ${FC} ${FFLAGS2} ${CPPFLAGS} cored.f
114 ${FC} ${FFLAGS2} ${CPPFLAGS} rmdd.f
116 energy_p_new_barrier.o : energy_p_new_barrier.F
117 ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F
119 gradient_p.o : gradient_p.F
120 ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F
122 energy_p_new-sep_barrier.o : energy_p_new-sep_barrier.F
123 ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep_barrier.F
125 lagrangian_lesyng.o : lagrangian_lesyng.F
126 ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F
128 MD_A-MTS.o : MD_A-MTS.F
129 ${FC} ${FFLAGSE} ${CPPFLAGS} MD_A-MTS.F
132 ${FC} ${FFLAGS1} blas.f
135 ${FC} ${FFLAGS1} add.f
138 ${FC} ${FFLAGS2} eigen.f
140 proc_proc.o: proc_proc.c
141 ${CC} ${CFLAGS} proc_proc.c