1 #INSTALL_DIR = /opt/cray/mpt/7.3.2/gni/mpich-intel/15.0
3 OPT = -O3 -ip -mcmodel=medium -shared-intel -dynamic
4 #OPT = -CB -g -mcmodel=medium -shared-intel -dynamic
5 FFLAGS = ${OPT} -c -I. -Iinclude_unres -I$(INSTALL_DIR)/include
6 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
9 cc -c -DLINUX -DPGI $*.c
15 ${FC} ${FFLAGS} ${CPPFLAGS} ${FFLAGS} $*.F
17 object = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
18 matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o \
19 geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hc.o \
20 track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \
21 int_from_cart1.o energy_p_new.o boxshift.o icant.o proc_proc.o \
22 work_partition.o setup_var.o read_ref_str.o gnmr1.o permut.o \
23 seq2chains.o chain_symmetry.o iperm.o rmscalc.o rmsnat.o TMscore.o \
24 ssMD.o refsys.o read_constr_homology.o
27 @echo "Specify force field: GAB, 4P, E0LL2Y or NEWCORR"
31 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
32 -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC \
34 GAB: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_GAB-HCD.exe
35 GAB: ${object} xdrf/libxdrf.a
36 gcc -o compinfo compinfo.c
38 ${FC} ${FFLAGS} cinfo.f
39 $(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
41 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
42 -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC \
44 4P: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_4P-HCD.exe
45 4P: ${object} xdrf/libxdrf.a
46 gcc -o compinfo compinfo.c
48 ${FC} ${FFLAGS} cinfo.f
49 $(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
51 E0LL2Y: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
52 -DCLUST -DSPLITELE -DFOURBODY
53 E0LL2Y: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_E0LL2Y-HCD.exe
54 E0LL2Y: ${object} xdrf/libxdrf.a
55 gcc -o compinfo compinfo.c
57 ${FC} ${FFLAGS} cinfo.f
58 $(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
60 E0LL2Y_DFA: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
61 -DCLUST -DSPLITELE -DFOURBODY -DDFA
62 E0LL2Y_DFA: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_E0LL2Y-HCD-DFA.exe
63 E0LL2Y_DFA: ${object} dfa.o xdrf/libxdrf.a
64 gcc -o compinfo compinfo.c
66 ${FC} ${FFLAGS} cinfo.f
67 $(FC) ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
69 NEWCORR: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
70 -DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR
71 #-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
72 NEWCORR: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_SC-HCD.exe
73 #NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-test.exe
74 NEWCORR: ${object} xdrf/libxdrf.a
75 gcc -o compinfo compinfo.c
77 ${FC} ${FFLAGS} cinfo.f
78 $(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
80 NEWCORR5D: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
81 -DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR -DFIVEDIAG
82 #-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
83 NEWCORR5D: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_SC-HCD5.exe
84 #NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-test.exe
85 NEWCORR5D: ${object} xdrf/libxdrf.a
86 gcc -o compinfo compinfo.c
88 ${FC} ${FFLAGS} cinfo.f
89 $(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
91 NEWCORR_DFA: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
92 -DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR -DDFA
93 #-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
94 NEWCORR_DFA: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_SC-HCD-DFA.exe
95 #NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-test.exe
96 NEWCORR_DFA: ${object} dfa.o xdrf/libxdrf.a
97 gcc -o compinfo compinfo.c
99 ${FC} ${FFLAGS} cinfo.f
100 $(FC) ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
102 NEWCORR5D_DFA: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
103 -DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR -DDFA
104 #-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
105 NEWCORR5D_DFA: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_SC-HCD5-DFA.exe
106 #NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-test.exe
107 NEWCORR5D_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}
118 /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean