1 INSTALL_DIR = /users/software/mpich2-1.4.1p1_intel
2 BIN=../../../../bin/cluster
3 FC= ${INSTALL_DIR}/bin/mpif90
4 OPT = -O3 -ip -w -mcmodel=medium
5 #OPT = -CB -g -mcmodel=medium
6 FFLAGS = ${OPT} -c -I. -Iinclude_unres -I$(INSTALL_DIR)/include
7 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
10 cc -c -DLINUX -DPGI $*.c
16 ${FC} ${FFLAGS} ${CPPFLAGS} ${FFLAGS} $*.F
18 object = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
19 matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o \
20 geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hc.o \
21 track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \
22 int_from_cart1.o energy_p_new.o icant.o proc_proc.o work_partition.o \
23 setup_var.o read_ref_str.o gnmr1.o permut.o seq2chains.o \
24 chain_symmetry.o iperm.o rmscalc.o rmsnat.o TMscore.o ssMD.o refsys.o \
25 read_constr_homology.o boxshift.o
28 @echo "Specify force field: GAB, 4P, E0LL2Y or NEWCORR"
32 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
33 -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC \
35 GAB: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_GAB-HCD.exe
36 GAB: ${object} xdrf/libxdrf.a
37 gcc -o compinfo compinfo.c
39 ${FC} ${FFLAGS} cinfo.f
40 $(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
42 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
43 -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC \
45 4P: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_4P-HCD.exe
46 4P: ${object} xdrf/libxdrf.a
47 gcc -o compinfo compinfo.c
49 ${FC} ${FFLAGS} cinfo.f
50 $(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
52 E0LL2Y: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
53 -DCLUST -DSPLITELE -DFOURBODY
54 E0LL2Y: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_E0LL2Y-HCD.exe
55 E0LL2Y: ${object} xdrf/libxdrf.a
56 gcc -o compinfo compinfo.c
58 ${FC} ${FFLAGS} cinfo.f
59 $(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
61 E0LL2Y_DFA: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
62 -DCLUST -DSPLITELE -DFOURBODY -DDFA
63 E0LL2Y_DFA: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_E0LL2Y-HCD-DFA.exe
64 E0LL2Y_DFA: ${object} dfa.o xdrf/libxdrf.a
65 gcc -o compinfo compinfo.c
67 ${FC} ${FFLAGS} cinfo.f
68 $(FC) ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
70 NEWCORR: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
71 -DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR
72 #-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
73 NEWCORR: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_SC-HCD.exe
74 #NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-test.exe
75 NEWCORR: ${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 NEWCORR5D: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
82 -DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR -DFIVEDIAG
83 #-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
84 NEWCORR5D: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_SC-HCD5.exe
85 #NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-test.exe
86 NEWCORR5D: ${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 NEWCORR_DFA: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
93 -DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR -DDFA
94 #-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
95 NEWCORR_DFA: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_SC-HCD-DFA.exe
96 #NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-test.exe
97 NEWCORR_DFA: ${object} dfa.o xdrf/libxdrf.a
98 gcc -o compinfo compinfo.c
100 ${FC} ${FFLAGS} cinfo.f
101 $(FC) ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
103 NEWCORR5D_DFA: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
104 -DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR -DDFA
105 #-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
106 NEWCORR5D_DFA: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_SC-HCD5-DFA.exe
107 #NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-test.exe
108 NEWCORR5D_DFA: ${object} dfa.o xdrf/libxdrf.a
109 gcc -o compinfo compinfo.c
111 ${FC} ${FFLAGS} cinfo.f
112 $(FC) ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
119 /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean