1 INSTALL_DIR = /users/local/mpich-3.3.1_intel
3 FC= ${INSTALL_DIR}/bin/mpif90
5 OPT = -O3 -ip -mcmodel=medium
6 OPTE = -O3 -ipo -mcmodel=medium
7 OPT2 = -O2 -ip -mcmodel=medium
8 OPT0 = -g -O0 -mcmodel=medium
9 OPTE = -c -O3 -ipo -mcmodel=medium -shared-intel -dynamic
11 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
12 FFLAGSE = ${OPTE} -I$(INSTALL_DIR)/include
13 FFLAGS2 = -c ${OPT2} -I$(INSTALL_DIR)/include
15 FFLAGS0 = -c ${OPT0} -I$(INSTALL_DIR)/include
17 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
18 #/opt/cray/mpt/7.3.2/gni/mpich-intel/15.0/lib/libmpich.a
25 @echo "Specify force field: GAB, 4P or E0LL2Y"
29 ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
32 object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
33 matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \
34 pinorm.o randgens.o rescode.o intcor.o timing.o misc.o \
35 cart2intgrad.o checkder_p.o contact_cp.o econstr_local.o econstr_qlike.o \
36 econstrq-PMF.o PMFprocess.o energy_p_new_barrier.o make_xx_list.o \
37 energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \
38 cored.o rmdd.o geomout.o readpdb-mult.o int_from_cart.o regularize.o \
39 thread.o fitsq.o mcm.o rmscalc.o \
40 mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o \
41 eigen.o blas.o add.o entmcm.o minim_mcmf.o \
42 together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \
43 indexx.o MP.o compare_s1.o prng_32.o \
44 banach.o distfit.o rmsd.o elecont.o dihed_cons.o \
45 sc_move.o local_move.o djacob.o \
46 intcartderiv.o lagrangian_lesyng.o\
47 chain_symmetry.o permut.o seq2chains.o iperm.o\
48 stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \
49 surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \
50 q_measure.o gnmr1.o mygauss.o ssMD.o
52 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
56 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
57 -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY
58 GAB: BIN = ~/bin/unres-ms_ifort_MPICH_GAB-HCD.exe
59 GAB: ${object} xdrf/libxdrf.a
60 gcc -o compinfo compinfo.c
62 ${FC} ${FFLAGS} cinfo.f
63 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
65 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
66 -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY
67 4P: BIN = ~/bin/unres-ms_KCC_ifort_MPICH_4P-HCD.exe
68 4P: ${object} xdrf/libxdrf.a
69 gcc -o compinfo compinfo.c
71 ${FC} ${FFLAGS} cinfo.f
72 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
74 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
75 -DSPLITELE -DLANG0 -DFOURBODY
76 E0LL2Y: BIN = ~/bin/unres-ms_ifort_MPICH_E0LL2Y-HCD.exe
77 E0LL2Y: ${object} xdrf/libxdrf.a
78 gcc -o compinfo compinfo.c
80 ${FC} ${FFLAGS} cinfo.f
81 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
83 NEWCORR: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
84 -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD #-DFOURBODY #-DMYGAUSS #-DTIMING
85 NEWCORR: BIN = ~/bin/unres-ms_ifort_MPICH_SC-HCD.exe
86 NEWCORR: ${object} xdrf/libxdrf.a
87 gcc -o compinfo compinfo.c
89 ${FC} ${FFLAGS} cinfo.f
90 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
92 NEWCORR5D: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
93 -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DFIVEDIAG -DLBFGS #-DMYGAUSS #-DTIMING
94 NEWCORR5D: BIN = ~/bin/unres-ms_ifort_MPICH_SC-HCD5.exe
95 NEWCORR5D: ${object_lbfgs} ${object} fdisy.o fdiag.o machpd.o kinetic_CASC.o xdrf/libxdrf.a
96 gcc -o compinfo compinfo.c
98 ${FC} ${FFLAGS} cinfo.f
99 ${FC} ${OPT} ${object} ${object_lbfgs} fdisy.o fdiag.o machpd.o kinetic_CASC.o cinfo.o ${LIBS} -o ${BIN}
101 NEWCORR_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
102 -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DDFA #-DMYGAUSS #-DTIMING
103 NEWCORR_DFA: BIN = ~/bin/unres-ms_ifort_MPICH_SC-HCD-DFA.exe
104 NEWCORR_DFA: ${object} dfa.o xdrf/libxdrf.a
105 gcc -o compinfo compinfo.c
107 ${FC} ${FFLAGS} cinfo.f
108 ${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
110 NEWCORR5D_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
111 -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DFIVEDIAG -DLBFGS -DDFA #-DMYGAUSS #-DTIMING
112 NEWCORR5D_DFA: BIN = ~/bin/unres-ms_ifort_MPICH_SC-HCD5-DFA.exe
113 NEWCORR5D_DFA: ${object_lbfgs} ${object} dfa.o fdisy.o fdiag.o machpd.o kinetic_CASC.o xdrf/libxdrf.a
114 gcc -o compinfo compinfo.c
116 ${FC} ${FFLAGS} cinfo.f
117 ${FC} ${OPT} ${object_lbfgs} ${object} fdisy.o fdiag.o machpd.o dfa.o kinetic_CASC.o cinfo.o ${LIBS} -o ${BIN}
124 /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
127 ${FC} ${FFLAGS} ${CPPFLAGS} test.F
129 chainbuild.o: chainbuild.F
130 ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F
133 ${FC} ${FFLAGS0} djacob.f
136 ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f
138 parmread.o : parmread.F
139 ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F
142 ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f
144 cartder.o : cartder.F
145 ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F
147 readpdb-mult.o : readpdb-mult.F
148 ${FC} ${FFLAGS0} ${CPPFLAGS} readpdb-mult.F
151 ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
153 rmscalc.o : rmscalc.F
154 ${FC} ${FFLAGS2} ${CPPFLAGS} rmscalc.F
157 ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f
160 ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f
162 energy_p_new_barrier.o : energy_p_new_barrier.F
163 ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F
165 gradient_p.o : gradient_p.F
166 ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F
168 energy_p_new-sep_barrier.o : energy_p_new-sep_barrier.F
169 ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep_barrier.F
171 lagrangian_lesyng.o : lagrangian_lesyng.F
172 ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F
174 MD_A-MTS.o : MD_A-MTS.F
175 ${FC} ${FFLAGSE} ${CPPFLAGS} MD_A-MTS.F
178 ${FC} ${FFLAGS1} blas.f
181 ${FC} ${FFLAGS1} add.f
184 ${FC} ${FFLAGS0} eigen.f
187 ${FC} ${CPPFLAGS} ${FFLAGS} dfa.F
189 proc_proc.o: proc_proc.c
190 ${CC} ${CFLAGS} proc_proc.c