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, E0LL2Y or NEWCORR"
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 \
40 cart2intgrad.o checkder_p.o contact_cp econstr_local.o econstr_qlike.o \
41 econstrq-PMF.o PMFprocess.o energy_p_new_barrier.o make_xx_list.o \
42 energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \
43 cored.o rmdd.o geomout.o readpdb-mult.o int_from_cart.o regularize.o \
44 thread.o fitsq.o mcm.o \
45 mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o \
46 eigen.o blas.o add.o entmcm.o minim_mcmf.o \
47 together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \
48 indexx.o MP.o compare_s1.o prng_32.o \
49 banach.o distfit.o rmsd.o rmscalc.o elecont.o dihed_cons.o \
50 sc_move.o local_move.o djacob.o \
51 intcartderiv.o lagrangian_lesyng.o\
52 chain_symmetry.o permut.o seq2chains.o iperm.o\
53 stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \
54 surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \
55 q_measure.o gnmr1.o mygauss.o ssMD.o
57 object_lbfgs = inform.o iounit.o keys.o linmin.o math.o minima.o scales.o output.o lbfgs.o search.o optsave_dum.o
61 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
62 -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY
63 GAB: BIN = ~/bin/unres_ifort_MPICH-okeanos_GAB-HCD.exe
64 GAB: ${object} xdrf/libxdrf.a
65 gcc -o compinfo compinfo.c
67 ${FC} ${FFLAGS} cinfo.f
68 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
70 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
71 -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY
72 4P: BIN = ~/bin/unres_ifort_MPICH-okeanos_4P-HCD.exe
73 4P: ${object} xdrf/libxdrf.a
74 gcc -o compinfo compinfo.c
76 ${FC} ${FFLAGS} cinfo.f
77 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
79 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
80 -DSPLITELE -DLANG0 -DFOURBODY
81 E0LL2Y: BIN = ~/bin/unres_ifort_MPICH-okeanos_E0LL2Y-HCD.exe
82 E0LL2Y: ${object} xdrf/libxdrf.a
83 gcc -o compinfo compinfo.c
85 ${FC} ${FFLAGS} cinfo.f
86 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
88 E0LL2Y_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
89 -DSPLITELE -DLANG0 -DFOURBODY -DDFA
90 E0LL2Y_DFA: BIN = ~/bin/unres_ifort_MPICH-okeanos_E0LL2Y-HCD-DFA.exe
91 E0LL2Y_DFA: ${object} dfa.o xdrf/libxdrf.a
92 gcc -o compinfo compinfo.c
94 ${FC} ${FFLAGS} cinfo.f
95 ${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
97 NEWCORR: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
98 -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD #-DFOURBODY #-DMYGAUSS #-DTIMING
99 NEWCORR: BIN = ~/bin/unres_ifort_MPICH-okeanos_SC-HCD.exe
100 NEWCORR: ${object} xdrf/libxdrf.a
101 gcc -o compinfo compinfo.c
103 ${FC} ${FFLAGS} cinfo.f
104 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
106 NEWCORR5D: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
107 -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DFIVEDIAG -DLBFGS #-DMYGAUSS #-DTIMING
108 NEWCORR5D: BIN = ~/bin/unres_ifort_MPICH-okeanos_SC-HCD5.exe
109 NEWCORR5D: ${object_lbfgs} ${object} fdisy.o fdiag.o machpd.o kinetic_CASC.o xdrf/libxdrf.a
110 gcc -o compinfo compinfo.c
112 ${FC} ${FFLAGS} cinfo.f
113 ${FC} ${OPT} ${object} ${object_lbfgs} fdisy.o fdiag.o machpd.o kinetic_CASC.o cinfo.o ${LIBS} -o ${BIN}
115 NEWCORR_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
116 -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DDFA #-DMYGAUSS #-DTIMING
117 NEWCORR_DFA: BIN = ~/bin/unres_ifort_MPICH-okeanos_SC-HCD-DFA.exe
118 NEWCORR_DFA: ${object} dfa.o xdrf/libxdrf.a
119 gcc -o compinfo compinfo.c
121 ${FC} ${FFLAGS} cinfo.f
122 ${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
124 NEWCORR5D_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
125 -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DFIVEDIAG -DLBFGS -DDFA #-DMYGAUSS #-DTIMING
126 NEWCORR5D_DFA: BIN = ~/bin/unres_ifort_MPICH-okeanos_SC-HCD5-DFA.exe
127 NEWCORR5D_DFA: ${object_lbfgs} ${object} dfa.o fdisy.o fdiag.o machpd.o kinetic_CASC.o xdrf/libxdrf.a
128 gcc -o compinfo compinfo.c
130 ${FC} ${FFLAGS} cinfo.f
131 ${FC} ${OPT} ${object_lbfgs} ${object} fdisy.o fdiag.o machpd.o dfa.o kinetic_CASC.o cinfo.o ${LIBS} -o ${BIN}
138 /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
141 ${FC} ${FFLAGS} ${CPPFLAGS} test.F
143 chainbuild.o: chainbuild.F
144 ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F
147 ${FC} ${FFLAGS2} djacob.f
150 ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f
152 parmread.o : parmread.F
153 ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F
156 ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f
158 cartder.o : cartder.F
159 ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F
161 readpdb.o : readpdb.F
162 ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
164 readpdb.o : readpdb.F
165 ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb-mult.F
168 ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
171 ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f
174 ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f
176 energy_p_new_barrier.o : energy_p_new_barrier.F
177 ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F
179 gradient_p.o : gradient_p.F
180 ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F
182 energy_p_new-sep_barrier.o : energy_p_new-sep_barrier.F
183 ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep_barrier.F
185 lagrangian_lesyng.o : lagrangian_lesyng.F
186 ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F
188 MD_A-MTS.o : MD_A-MTS.F
189 ${FC} ${FFLAGSE} ${CPPFLAGS} MD_A-MTS.F
192 ${FC} ${FFLAGS1} blas.f
195 ${FC} ${FFLAGS1} add.f
198 ${FC} ${FFLAGS2} eigen.f
201 ${FC} ${FFLAGS2} dfa.F
203 proc_proc.o: proc_proc.c
204 ${CC} ${CFLAGS} proc_proc.c