1 #INSTALL_DIR = /opt/cray/mpt/7.3.2/gni/mpich-intel/15.0
3 OPT = -O2 -ip -mcmodel=medium -shared-intel -dynamic
4 OPTE = -O3 -ip -mcmodel=medium -shared-intel -dynamic
5 #OPT = -CB -g -mcmodel=medium -shared-intel -dynamic
7 FFLAGS = ${OPT} -c -I. -Iinclude_unres -I$(INSTALL_DIR)/include
8 FFLAGSE = ${OPTE} -c -I. -Iinclude_unres -I$(INSTALL_DIR)/include
9 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
12 cc -c -DLINUX -DPGI $*.c
18 ${FC} ${FFLAGS} ${CPPFLAGS} ${FFLAGS} $*.F
20 object = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
21 matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o \
22 geomout.o readpdb-mult.o read_coords.o parmread.o probabl.o fitsq.o hc.o \
23 track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \
24 int_from_cart1.o energy_p_new.o boxshift.o icant.o proc_proc.o \
25 work_partition.o setup_var.o read_ref_str.o gnmr1.o permut.o \
26 seq2chains.o chain_symmetry.o iperm.o rmscalc.o rmsnat.o TMscore.o \
27 ssMD.o refsys.o read_constr_homology.o
30 @echo "Specify force field: GAB, 4P, E0LL2Y or NEWCORR"
34 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
35 -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC \
37 GAB: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_GAB-HCD.exe
38 GAB: ${object} xdrf/libxdrf.a
39 gcc -o compinfo compinfo.c
41 ${FC} ${FFLAGS} cinfo.f
42 $(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
44 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
45 -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC \
47 4P: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_4P-HCD.exe
48 4P: ${object} xdrf/libxdrf.a
49 gcc -o compinfo compinfo.c
51 ${FC} ${FFLAGS} cinfo.f
52 $(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
54 E0LL2Y: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
55 -DCLUST -DSPLITELE -DFOURBODY
56 E0LL2Y: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_E0LL2Y-HCD.exe
57 E0LL2Y: ${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 E0LL2Y_DFA: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
64 -DCLUST -DSPLITELE -DFOURBODY -DDFA
65 E0LL2Y_DFA: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_E0LL2Y-HCD-DFA.exe
66 E0LL2Y_DFA: ${object} dfa.o xdrf/libxdrf.a
67 gcc -o compinfo compinfo.c
69 ${FC} ${FFLAGS} cinfo.f
70 $(FC) ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
72 NEWCORR: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
73 -DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR
74 #-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
75 NEWCORR: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_SC-HCD.exe
76 #NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-test.exe
77 NEWCORR: ${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 NEWCORR5D: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
84 -DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR -DFIVEDIAG
85 #-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
86 NEWCORR5D: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_SC-HCD5.exe
87 #NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-test.exe
88 NEWCORR5D: ${object} xdrf/libxdrf.a
89 gcc -o compinfo compinfo.c
91 ${FC} ${FFLAGS} cinfo.f
92 $(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
94 NEWCORR_DFA: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
95 -DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR -DDFA
96 #-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
97 NEWCORR_DFA: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_SC-HCD-DFA.exe
98 #NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-test.exe
99 NEWCORR_DFA: ${object} dfa.o xdrf/libxdrf.a
100 gcc -o compinfo compinfo.c
102 ${FC} ${FFLAGS} cinfo.f
103 $(FC) ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
105 NEWCORR5D_DFA: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
106 -DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR -DDFA
107 #-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
108 NEWCORR5D_DFA: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_SC-HCD5-DFA.exe
109 #NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-test.exe
110 NEWCORR5D_DFA: ${object} dfa.o xdrf/libxdrf.a
111 gcc -o compinfo compinfo.c
113 ${FC} ${FFLAGS} cinfo.f
114 $(FC) ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
119 energy_p_new.o: energy_p_new.F
120 ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F
123 /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean