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
19 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
20 #/opt/cray/mpt/7.3.2/gni/mpich-intel/15.0/lib/libmpich.a
27 @echo "Specify force field: GAB, 4P, E0LL2Y or NEWCORR"
31 ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
34 object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
35 matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \
36 pinorm.o randgens.o rescode.o intcor.o timing.o misc.o \
37 cart2intgrad.o checkder_p.o contact_cp econstr_local.o econstr_qlike.o \
38 econstrq-PMF.o PMFprocess.o energy_p_new_barrier.o make_xx_list.o \
39 energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \
40 cored.o rmdd.o geomout.o readpdb-mult.o int_from_cart.o regularize.o \
41 thread.o fitsq.o mcm.o \
42 mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o \
43 eigen.o blas.o add.o entmcm.o minim_mcmf.o \
44 together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \
45 indexx.o MP.o compare_s1.o prng_32.o \
46 banach.o distfit.o rmsd.o rmscalc.o elecont.o dihed_cons.o \
47 sc_move.o local_move.o djacob.o \
48 intcartderiv.o lagrangian_lesyng.o\
49 chain_symmetry.o permut.o seq2chains.o iperm.o\
50 stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \
51 surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \
52 q_measure.o gnmr1.o mygauss.o ssMD.o
54 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
58 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
59 -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY
60 GAB: BIN = ~/bin/unres_ifort_MPICH-okeanos_GAB-HCD.exe
61 GAB: ${object} xdrf/libxdrf.a
62 gcc -o compinfo compinfo.c
64 ${FC} ${FFLAGS} cinfo.f
65 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
67 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
68 -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY
69 4P: BIN = ~/bin/unres_ifort_MPICH-okeanos_4P-HCD.exe
70 4P: ${object} xdrf/libxdrf.a
71 gcc -o compinfo compinfo.c
73 ${FC} ${FFLAGS} cinfo.f
74 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
76 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
77 -DSPLITELE -DLANG0 -DFOURBODY
78 E0LL2Y: BIN = ~/bin/unres_ifort_MPICH-okeanos_E0LL2Y-HCD.exe
79 E0LL2Y: ${object} xdrf/libxdrf.a
80 gcc -o compinfo compinfo.c
82 ${FC} ${FFLAGS} cinfo.f
83 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
85 E0LL2Y_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
86 -DSPLITELE -DLANG0 -DFOURBODY -DDFA
87 E0LL2Y_DFA: BIN = ~/bin/unres_ifort_MPICH-okeanos_E0LL2Y-HCD-DFA.exe
88 E0LL2Y_DFA: ${object} dfa.o xdrf/libxdrf.a
89 gcc -o compinfo compinfo.c
91 ${FC} ${FFLAGS} cinfo.f
92 ${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
94 E0LL2Y5D: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
95 -DSPLITELE -DLANG0 -DFIVEDIAG
96 E0LL2Y5D: BIN = ~/bin/unres_ifort_MPICH-okeanos_E0LL2Y-HCD5.exe
97 E0LL2Y5D: ${object} xdrf/libxdrf.a
98 gcc -o compinfo compinfo.c
100 ${FC} ${FFLAGS} cinfo.f
101 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
103 E0LL2Y5D_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
104 -DSPLITELE -DLANG0 -DFIVEDIAG -DDFA
105 E0LL2Y5D_DFA: BIN = ~/bin/unres_ifort_MPICH-okeanos_E0LL2Y-HCD5-DFA.exe
106 E0LL2Y5D_DFA: ${object} dfa.o xdrf/libxdrf.a
107 gcc -o compinfo compinfo.c
109 ${FC} ${FFLAGS} cinfo.f
110 ${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
112 NEWCORR: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
113 -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD #-DFOURBODY #-DMYGAUSS #-DTIMING
114 NEWCORR: BIN = ~/bin/unres_ifort_MPICH-okeanos_SC-HCD.exe
115 NEWCORR: ${object} xdrf/libxdrf.a
116 gcc -o compinfo compinfo.c
118 ${FC} ${FFLAGS} cinfo.f
119 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
121 NEWCORR5D: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
122 -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DFIVEDIAG -DLBFGS #-DMYGAUSS #-DTIMING
123 NEWCORR5D: BIN = ~/bin/unres_ifort_MPICH-okeanos_SC-HCD5.exe
124 NEWCORR5D: ${object_lbfgs} ${object} fdisy.o fdiag.o machpd.o kinetic_CASC.o xdrf/libxdrf.a
125 gcc -o compinfo compinfo.c
127 ${FC} ${FFLAGS} cinfo.f
128 ${FC} ${OPT} ${object} ${object_lbfgs} fdisy.o fdiag.o machpd.o kinetic_CASC.o cinfo.o ${LIBS} -o ${BIN}
130 NEWCORR_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
131 -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DDFA #-DMYGAUSS #-DTIMING
132 NEWCORR_DFA: BIN = ~/bin/unres_ifort_MPICH-okeanos_SC-HCD-DFA.exe
133 NEWCORR_DFA: ${object} dfa.o xdrf/libxdrf.a
134 gcc -o compinfo compinfo.c
136 ${FC} ${FFLAGS} cinfo.f
137 ${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
139 NEWCORR5D_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
140 -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DFIVEDIAG -DLBFGS -DDFA #-DMYGAUSS #-DTIMING
141 NEWCORR5D_DFA: BIN = ~/bin/unres_ifort_MPICH-okeanos_SC-HCD5-DFA.exe
142 NEWCORR5D_DFA: ${object_lbfgs} ${object} dfa.o fdisy.o fdiag.o machpd.o kinetic_CASC.o xdrf/libxdrf.a
143 gcc -o compinfo compinfo.c
145 ${FC} ${FFLAGS} cinfo.f
146 ${FC} ${OPT} ${object_lbfgs} ${object} fdisy.o fdiag.o machpd.o dfa.o kinetic_CASC.o cinfo.o ${LIBS} -o ${BIN}
153 /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
156 ${FC} ${FFLAGS} ${CPPFLAGS} test.F
158 chainbuild.o: chainbuild.F
159 ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F
162 ${FC} ${FFLAGS0} djacob.f
165 ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f
167 parmread.o : parmread.F
168 ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F
171 ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f
173 cartder.o : cartder.F
174 ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F
176 readpdb.o : readpdb.F
177 ${FC} ${FFLAGS0} ${CPPFLAGS} readpdb.F
179 readpdb-mult.o : readpdb-mult.F
180 ${FC} ${FFLAGS0} ${CPPFLAGS} readpdb-mult.F
183 ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
186 ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f
189 ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f
191 energy_p_new_barrier.o : energy_p_new_barrier.F
192 ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F
194 gradient_p.o : gradient_p.F
195 ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F
197 energy_p_new-sep_barrier.o : energy_p_new-sep_barrier.F
198 ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep_barrier.F
200 lagrangian_lesyng.o : lagrangian_lesyng.F
201 ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F
203 MD_A-MTS.o : MD_A-MTS.F
204 ${FC} ${FFLAGSE} ${CPPFLAGS} MD_A-MTS.F
207 ${FC} ${FFLAGS1} blas.f
210 ${FC} ${FFLAGS1} add.f
213 ${FC} ${FFLAGS0} eigen.f
216 ${FC} ${CPPFLAGS} ${FFLAGS} dfa.F
219 ${FC} ${FFLAGS2} ${CPPFLAGS} rmscalc.F
221 proc_proc.o: proc_proc.c
222 ${CC} ${CFLAGS} proc_proc.c