1 ###################################################################
2 #INSTALL_DIR = /net/software/local/intel/compilers_and_libraries_2016.3.210/linux/mpi/intel64
7 OPT = -O3 -ip -mcmodel=medium -shared-intel
9 #OPT = -g -CA -CB -mcmodel=medium -shared-intel
11 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
12 FFLAGS1 = -c -g -CA -CB -mcmodel=medium -shared-intel
14 FFLAGS2 = -c -g -O0 -mcmodel=medium -shared-intel
15 FFLAGSE = -c -O3 -ipo -mcmodel=medium -shared-intel
19 #LIBS = -L$(INSTALL_DIR)/lib -lmpi xdrf/libxdrf.a
20 LIBS = -lmpi 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 or E0LL2Y"
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 intlocal.o \
38 cartder.o checkder_p.o econstr_local.o econstr_qlike.o econstrq-PMF.o PMFprocess.o energy_p_new_barrier.o \
39 energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \
40 cored.o rmdd.o geomout.o readpdb.o permut.o regularize.o thread.o fitsq.o mcm.o \
41 mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \
42 eigen.o blas.o add.o entmcm.o minim_mcmf.o \
43 together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \
44 indexx.o MP.o compare_s1.o prng_32.o \
45 test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \
46 sc_move.o local_move.o \
47 intcartderiv.o lagrangian_lesyng.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 ssMD.o
54 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
55 -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
56 GAB: BIN = ../../../bin/unres/MD/unres-mult-symetr_KCC_ifort_MPICH-prometheus_GAB.exe
57 GAB: ${object} xdrf/libxdrf.a
58 gcc -o compinfo compinfo.c
60 ${FC} ${FFLAGS} cinfo.f
61 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
63 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
64 -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
65 4P: BIN = ../../../bin/unres/MD/unres-mult-symetr_KCC_ifort_MPICH-prometheus_4P.exe
66 4P: ${object} xdrf/libxdrf.a
67 gcc -o compinfo compinfo.c
69 ${FC} ${FFLAGS} cinfo.f
70 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
72 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
74 E0LL2Y: BIN = ../../../bin/unres/MD/unres-mult-symetr_KCC_ifort_MPICH-prometheus_E0LL2Y.exe
75 E0LL2Y: ${object} xdrf/libxdrf.a
76 gcc -o compinfo compinfo.c
78 ${FC} ${FFLAGS} cinfo.f
79 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
81 NEWCORR: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
82 -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD
83 NEWCORR: BIN = ~/unres/bin/unres-mult-symetr_KCC_ifort_MPICH-prometheus_NEWCORR-SAXS-NMRAMB.exe
84 NEWCORR: ${object} xdrf/libxdrf.a
85 gcc -o compinfo compinfo.c
87 ${FC} ${FFLAGS} cinfo.f
88 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
95 /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
98 ${FC} ${FFLAGS} ${CPPFLAGS} test.F
100 chainbuild.o: chainbuild.F
101 ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F
104 ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f
106 parmread.o : parmread.F
107 ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F
110 ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f
112 cartder.o : cartder.F
113 ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F
115 readpdb.o : readpdb.F
116 ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
119 ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
122 ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f
125 ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f
127 energy_p_new_barrier.o : energy_p_new_barrier.F
128 ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F
130 gradient_p.o : gradient_p.F
131 ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F
133 energy_p_new-sep_barrier.o : energy_p_new-sep_barrier.F
134 ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep_barrier.F
136 lagrangian_lesyng.o : lagrangian_lesyng.F
137 ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F
139 MD_A-MTS.o : MD_A-MTS.F
140 ${FC} ${FFLAGSE} ${CPPFLAGS} MD_A-MTS.F
143 ${FC} ${FFLAGS1} blas.f
146 ${FC} ${FFLAGS1} add.f
149 ${FC} ${FFLAGS2} eigen.f
151 proc_proc.o: proc_proc.c
152 ${CC} ${CFLAGS} proc_proc.c