1 ###################################################################
2 #INSTALL_DIR = /opt/cray/mpt/7.3.2/gni/mpich-intel/15.0
7 OPT = -O3 -ip -mcmodel=medium -shared-intel -dynamic
8 #OPT = -g -CA -CB -mcmodel=medium -shared-intel -dynamic
9 OPT2 = -g -O0 -mcmodel=medium -shared-intel -dynamic
10 OPTE = -c -O3 -ipo -mcmodel=medium -shared-intel -dynamic
13 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
14 #FFLAGS1 = -c -g -CA -CB -I$(INSTALL_DIR)/include
17 FFLAGS2 = -c ${OPT2} -I$(INSTALL_DIR)/include
18 FFLAGSE = ${OPTE} -I$(INSTALL_DIR)/include
22 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
23 #/opt/cray/mpt/7.3.2/gni/mpich-intel/15.0/lib/libmpich.a
30 @echo "Specify force field: GAB, 4P or E0LL2Y"
34 ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
37 object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
38 matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \
39 pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \
40 cartder.o checkder_p.o econstr_local.o econstr_qlike.o econstrq-PMF.o PMFprocess.o energy_p_new_barrier.o \
41 energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \
42 cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \
43 mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o \
44 eigen.o blas.o add.o entmcm.o minim_mcmf.o \
45 together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \
46 indexx.o MP.o compare_s1.o prng_32.o \
47 test.o banach.o distfit.o rmsd.o rmscalc.o elecont.o dihed_cons.o \
48 sc_move.o local_move.o djacob.o \
49 intcartderiv.o lagrangian_lesyng.o\
50 chain_symmetry.o permut.o seq2chains.o iperm.o\
51 stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \
52 surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \
53 q_measure.o gnmr1.o mygauss.o ssMD.o
57 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
58 -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
59 GAB: BIN = ~/bin/unres-mult-symetr_KCC_ifort_MPICH-okeanos_GAB-SAXS-homology.exe
60 GAB: ${object} xdrf/libxdrf.a
61 gcc -o compinfo compinfo.c
63 ${FC} ${FFLAGS} cinfo.f
64 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
66 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
67 -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
68 4P: BIN = ~/bin/unres-mult-symetr_KCC_ifort_MPICH-okeanos_4P-SAXS-homology.exe
69 4P: ${object} xdrf/libxdrf.a
70 gcc -o compinfo compinfo.c
72 ${FC} ${FFLAGS} cinfo.f
73 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
75 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
77 E0LL2Y: BIN = ~/bin/unres-mult-symetr_KCC_ifort_MPICH-okeanos_E0LL2Y-SAXS-homology.exe
78 E0LL2Y: ${object} xdrf/libxdrf.a
79 gcc -o compinfo compinfo.c
81 ${FC} ${FFLAGS} cinfo.f
82 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
84 NEWCORR: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
85 -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD #-DMYGAUSS #-DTIMING
86 NEWCORR: BIN = ~/bin/unres-mult-symetr_KCC_ifort_MPICH-okeanos_NEWCORR-SAXS-homology-D.exe
87 NEWCORR: ${object} xdrf/libxdrf.a
88 gcc -o compinfo compinfo.c
90 ${FC} ${FFLAGS} cinfo.f
91 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
93 NEWCORR5D: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
94 -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DNEWGRAD #-DMYGAUSS #-DTIMING
95 NEWCORR5D: BIN = ~/bin/unres-mult-symetr_KCC_ifort_MPICH-okeanos_NEWCORR5D-SAXS-homology.exe
96 NEWCORR5D: ${object} xdrf/libxdrf.a
97 gcc -o compinfo compinfo.c
99 ${FC} ${FFLAGS} cinfo.f
100 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
102 NEWCORR_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
103 -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DDFA #-DMYGAUSS #-DTIMING
104 NEWCORR_DFA: BIN = ~/bin/unres-mult-symetr_KCC_ifort_MPICH-okeanos_NEWCORR-SAXS-homology-DFA-D.exe
105 NEWCORR_DFA: ${object} dfa.o xdrf/libxdrf.a
106 gcc -o compinfo compinfo.c
108 ${FC} ${FFLAGS} cinfo.f
109 ${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
111 NEWCORR5D_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
112 -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DNEWGRAD -DDFA #-DMYGAUSS #-DTIMING
113 NEWCORR5D_DFA: BIN = ~/bin/unres-mult-symetr_KCC_ifort_MPICH-okeanos_NEWCORR5D-SAXS-homology-DFA.exe
114 NEWCORR5D_DFA: ${object} dfa.o xdrf/libxdrf.a
115 gcc -o compinfo compinfo.c
117 ${FC} ${FFLAGS} cinfo.f
118 ${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
125 /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
128 ${FC} ${FFLAGS} ${CPPFLAGS} test.F
130 chainbuild.o: chainbuild.F
131 ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F
134 ${FC} ${FFLAGS2} djacob.f
137 ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f
139 parmread.o : parmread.F
140 ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F
143 ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f
145 cartder.o : cartder.F
146 ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F
148 readpdb.o : readpdb.F
149 ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
152 ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
155 ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f
158 ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f
160 energy_p_new_barrier.o : energy_p_new_barrier.F
161 ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F
163 gradient_p.o : gradient_p.F
164 ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F
166 energy_p_new-sep_barrier.o : energy_p_new-sep_barrier.F
167 ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep_barrier.F
169 lagrangian_lesyng.o : lagrangian_lesyng.F
170 ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F
172 MD_A-MTS.o : MD_A-MTS.F
173 ${FC} ${FFLAGSE} ${CPPFLAGS} MD_A-MTS.F
176 ${FC} ${FFLAGS1} blas.f
179 ${FC} ${FFLAGS1} add.f
182 ${FC} ${FFLAGS2} eigen.f
185 ${FC} ${FFLAGS2} dfa.F
187 proc_proc.o: proc_proc.c
188 ${CC} ${CFLAGS} proc_proc.c