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 OPTE = -c -O3 -ipo -mcmodel=medium -shared-intel -dynamic
9 OPT2 = -O2 -ip -mcmodel=medium -shared-intel -dynamic
10 OPT0 = -g -O0 -mcmodel=medium -shared-intel -dynamic
11 OPT1 = -g -CA -CB -mcmodel=medium -shared-intel -dynamic
12 #OPT = -g -CA -CB -mcmodel=medium -shared-intel -dynamic
20 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
21 #/opt/cray/mpt/7.3.2/gni/mpich-intel/15.0/lib/libmpich.a
28 @echo "Specify force field: GAB, 4P, E0LL2Y or NEWCORR"
32 ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
35 object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
36 matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \
37 pinorm.o randgens.o rescode.o intcor.o timing.o misc.o \
38 cart2intgrad.o checkder_p.o contact_cp econstr_local.o econstr_qlike.o \
39 econstrq-PMF.o PMFprocess.o energy_p_new_barrier.o make_xx_list.o \
40 energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \
41 cored.o rmdd.o geomout.o readpdb-mult.o int_from_cart.o regularize.o \
42 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 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
55 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
59 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
60 -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY
61 GAB: BIN = ~/bin/unres_ifort_MPICH-okeanos_GAB-HCD.exe
62 GAB: ${object} xdrf/libxdrf.a
63 gcc -o compinfo compinfo.c
65 ${FC} ${FFLAGS} cinfo.f
66 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
68 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
69 -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY
70 4P: BIN = ~/bin/unres_ifort_MPICH-okeanos_4P-HCD.exe
71 4P: ${object} xdrf/libxdrf.a
72 gcc -o compinfo compinfo.c
74 ${FC} ${FFLAGS} cinfo.f
75 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
77 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
78 -DSPLITELE -DLANG0 -DFOURBODY
79 E0LL2Y: BIN = ~/bin/unres_ifort_MPICH-okeanos_E0LL2Y-HCD.exe
80 E0LL2Y: ${object} xdrf/libxdrf.a
81 gcc -o compinfo compinfo.c
83 ${FC} ${FFLAGS} cinfo.f
84 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
86 E0LL2Y_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
87 -DSPLITELE -DLANG0 -DFOURBODY -DDFA
88 E0LL2Y_DFA: BIN = ~/bin/unres_ifort_MPICH-okeanos_E0LL2Y-HCD-DFA.exe
89 E0LL2Y_DFA: ${object} dfa.o xdrf/libxdrf.a
90 gcc -o compinfo compinfo.c
92 ${FC} ${FFLAGS} cinfo.f
93 ${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
95 E0LL2Y5D: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
96 -DSPLITELE -DLANG0 -DFIVEDIAG
97 E0LL2Y5D: BIN = ~/bin/unres_ifort_MPICH-okeanos_E0LL2Y-HCD5.exe
98 E0LL2Y5D: ${object} xdrf/libxdrf.a
99 gcc -o compinfo compinfo.c
101 ${FC} ${FFLAGS} cinfo.f
102 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
104 E0LL2Y5D_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
105 -DSPLITELE -DLANG0 -DFIVEDIAG -DDFA
106 E0LL2Y5D_DFA: BIN = ~/bin/unres_ifort_MPICH-okeanos_E0LL2Y-HCD5-DFA.exe
107 E0LL2Y5D_DFA: ${object} dfa.o xdrf/libxdrf.a
108 gcc -o compinfo compinfo.c
110 ${FC} ${FFLAGS} cinfo.f
111 ${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
113 NEWCORR: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
114 -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD #-DFOURBODY #-DMYGAUSS #-DTIMING
115 NEWCORR: BIN = ~/bin/unres_ifort_MPICH-okeanos_SC-HCD.exe
116 NEWCORR: ${object} xdrf/libxdrf.a
117 gcc -o compinfo compinfo.c
119 ${FC} ${FFLAGS} cinfo.f
120 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
122 NEWCORR5D: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
123 -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DFIVEDIAG -DLBFGS #-DMYGAUSS #-DTIMING
124 NEWCORR5D: BIN = ~/bin/unres_ifort_MPICH-okeanos_SC-HCD5.exe
125 NEWCORR5D: ${object_lbfgs} ${object} fdisy.o fdiag.o machpd.o kinetic_CASC.o xdrf/libxdrf.a
126 gcc -o compinfo compinfo.c
128 ${FC} ${FFLAGS} cinfo.f
129 ${FC} ${OPT} ${object} ${object_lbfgs} fdisy.o fdiag.o machpd.o kinetic_CASC.o cinfo.o ${LIBS} -o ${BIN}
131 NEWCORR_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
132 -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DDFA #-DMYGAUSS #-DTIMING
133 NEWCORR_DFA: BIN = ~/bin/unres_ifort_MPICH-okeanos_SC-HCD-DFA.exe
134 NEWCORR_DFA: ${object} dfa.o xdrf/libxdrf.a
135 gcc -o compinfo compinfo.c
137 ${FC} ${FFLAGS} cinfo.f
138 ${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
140 NEWCORR5D_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
141 -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DFIVEDIAG -DLBFGS -DDFA #-DMYGAUSS #-DTIMING
142 NEWCORR5D_DFA: BIN = ~/bin/unres_ifort_MPICH-okeanos_SC-HCD5-DFA.exe
143 NEWCORR5D_DFA: ${object_lbfgs} ${object} dfa.o fdisy.o fdiag.o machpd.o kinetic_CASC.o xdrf/libxdrf.a
144 gcc -o compinfo compinfo.c
146 ${FC} ${FFLAGS} cinfo.f
147 ${FC} ${OPT} ${object_lbfgs} ${object} fdisy.o fdiag.o machpd.o dfa.o kinetic_CASC.o cinfo.o ${LIBS} -o ${BIN}
154 /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
157 ${FC} ${FFLAGS} ${CPPFLAGS} test.F
159 chainbuild.o: chainbuild.F
160 ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F
163 ${FC} ${FFLAGS0} djacob.f
166 ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f
168 parmread.o : parmread.F
169 ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F
172 ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f
174 cartder.o : cartder.F
175 ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F
177 readpdb.o : readpdb.F
178 ${FC} ${FFLAGS0} ${CPPFLAGS} readpdb.F
180 readpdb-mult.o : readpdb-mult.F
181 ${FC} ${FFLAGS0} ${CPPFLAGS} readpdb-mult.F
184 ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
187 ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f
190 ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f
192 energy_p_new_barrier.o : energy_p_new_barrier.F
193 ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F
195 gradient_p.o : gradient_p.F
196 ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F
198 energy_p_new-sep_barrier.o : energy_p_new-sep_barrier.F
199 ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep_barrier.F
201 lagrangian_lesyng.o : lagrangian_lesyng.F
202 ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F
204 MD_A-MTS.o : MD_A-MTS.F
205 ${FC} ${FFLAGSE} ${CPPFLAGS} MD_A-MTS.F
208 ${FC} ${FFLAGS1} blas.f
211 ${FC} ${FFLAGS1} add.f
214 ${FC} ${FFLAGS0} eigen.f
217 ${FC} ${CPPFLAGS} ${FFLAGS} dfa.F
220 ${FC} ${FFLAGS2} ${CPPFLAGS} rmscalc.F
222 proc_proc.o: proc_proc.c
223 ${CC} ${CFLAGS} proc_proc.c