1 ###################################################################
2 #INSTALL_DIR = /net/software/local/intel/compilers_and_libraries_2016.3.210/linux/mpi/intel64
8 OPT = -O3 -ip -mcmodel=medium
9 #OPT = -CB -g -mcmodel=medium -shared-intel
10 FFLAGS = ${OPT} -c -I. -Iinclude_unres -I$(INSTALL_DIR)/include
11 LIBS = -L$(INSTALL_DIR)/lib -lmpi xdrf/libxdrf.a
14 cc -c -DLINUX -DPGI $*.c
20 ${FC} ${FFLAGS} ${CPPFLAGS} ${FFLAGS} $*.F
22 object = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
23 matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o \
24 geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hc.o \
25 track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \
26 int_from_cart1.o energy_p_new.o boxshift.o icant.o proc_proc.o \
27 work_partition.o setup_var.o read_ref_str.o gnmr1.o permut.o \
28 seq2chains.o chain_symmetry.o iperm.o rmscalc.o rmsnat.o TMscore.o \
29 ssMD.o refsys.o read_constr_homology.o
32 @echo "Specify force field: GAB, 4P, E0LL2Y or NEWCORR"
36 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
37 -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC \
39 GAB: BIN = ~/unres/bin/unres_clustMD_ifort_MPICH-tryton_GAB-HCD.exe
40 GAB: ${object} xdrf/libxdrf.a
41 gcc -o compinfo compinfo.c
43 ${FC} ${FFLAGS} cinfo.f
44 $(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
46 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
47 -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC \
49 4P: BIN = ~/unres/bin/unres_clustMD_ifort_MPICH-tryton_4P-HCD.exe
50 4P: ${object} xdrf/libxdrf.a
51 gcc -o compinfo compinfo.c
53 ${FC} ${FFLAGS} cinfo.f
54 $(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
56 E0LL2Y: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
57 -DCLUST -DSPLITELE -DFOURBODY
58 E0LL2Y: BIN = ~/unres/bin/unres_clustMD_ifort_MPICH-tryton_E0LL2Y-HCD.exe
59 E0LL2Y: ${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 E0LL2Y_DFA: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
66 -DCLUST -DSPLITELE -DFOURBODY -DDFA
67 E0LL2Y_DFA: BIN = ~/unres/bin/unres_clustMD_ifort_MPICH-tryton_E0LL2Y-HCD-DFA.exe
68 E0LL2Y_DFA: ${object} dfa.o xdrf/libxdrf.a
69 gcc -o compinfo compinfo.c
71 ${FC} ${FFLAGS} cinfo.f
72 $(FC) ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
74 NEWCORR: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
75 -DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR
76 #-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
77 NEWCORR: BIN = ~/unres/bin/unres_clustMD_ifort_MPICH-tryton_SC-HCD.exe
78 #NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-test.exe
79 NEWCORR: ${object} xdrf/libxdrf.a
80 gcc -o compinfo compinfo.c
82 ${FC} ${FFLAGS} cinfo.f
83 $(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
85 NEWCORR5D: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
86 -DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR -DFIVEDIAG
87 #-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
88 NEWCORR5D: BIN = ~/unres/bin/unres_clustMD_ifort_MPICH-tryton_SC-HCD5.exe
89 #NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-test.exe
90 NEWCORR5D: ${object} xdrf/libxdrf.a
91 gcc -o compinfo compinfo.c
93 ${FC} ${FFLAGS} cinfo.f
94 $(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
96 NEWCORR_DFA: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
97 -DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR -DDFA
98 #-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
99 NEWCORR_DFA: BIN = ~/unres/bin/unres_clustMD_ifort_MPICH-tryton_SC-HCD-DFA.exe
100 #NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-test.exe
101 NEWCORR_DFA: ${object} dfa.o xdrf/libxdrf.a
102 gcc -o compinfo compinfo.c
104 ${FC} ${FFLAGS} cinfo.f
105 $(FC) ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
107 NEWCORR5D_DFA: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
108 -DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR -DDFA
109 #-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
110 NEWCORR5D_DFA: BIN = ~/unres/bin/unres_clustMD_ifort_MPICH-tryton_SC-HCD5-DFA.exe
111 #NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-test.exe
112 NEWCORR5D_DFA: ${object} dfa.o xdrf/libxdrf.a
113 gcc -o compinfo compinfo.c
115 ${FC} ${FFLAGS} cinfo.f
116 $(FC) ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
123 /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean