1 INSTALL_DIR = /users/software/mpich2-1.4.1p1_intel
2 OPT = -mcmodel=medium -shared-intel -O3 -dynamic
3 BIN = ../../../bin/wham
4 FC= ${INSTALL_DIR}/bin/mpif90
5 OPT = -mcmodel=medium -O3 -ip -w
6 #OPT = -O3 -intel-static -mcmodel=medium
8 #OPT = -g -CB -mcmodel=medium -shared-intel -dynamic
9 FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include
10 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
16 ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
30 read_constr_homology.o \
64 readpdb.o fitsq.o contact.o \
65 elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \
66 angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \
67 rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o
70 @echo "Specify force field: GAB, 4P, E0LL2Y or NEWCORR"
74 GAB: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 \
75 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY -DWHAM
76 GAB: ${objects} ${objects_compar} xdrf/libxdrf.a
77 gcc -o compinfo compinfo.c
79 ${FC} -c ${FFLAGS} cinfo.f
80 $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
81 ${LIBS} -o ${BIN}/wham_ifort_MPICH-GAB-HCD.exe
83 GAB_DFA: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 \
84 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY -DWHAM -DDFA
85 GAB_DFA: ${objects} ${objects_compar} dfa.o xdrf/libxdrf.a
86 gcc -o compinfo compinfo.c
88 ${FC} -c ${FFLAGS} cinfo.f
89 $(FC) ${OPT} ${objects} ${objects_compar} dfa.o cinfo.o \
90 ${LIBS} -o ${BIN}/wham_ifort_MPICH-GAB-HCD-DFA.exe
92 4P: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPGI -DISNAN -DAMD64 \
93 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY -DWHAM
94 4P: ${objects} ${objects_compar} xdrf/libxdrf.a
95 gcc -o compinfo compinfo.c
97 ${FC} -c ${FFLAGS} cinfo.f
98 $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
99 ${LIBS} -o ${BIN}/wham_ifort_MPICH-4P-HCD.exe
101 4P_DFA: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPGI -DISNAN -DAMD64 \
102 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY -DWHAM -DDFA
103 4P_DFA: ${objects} ${objects_compar} dfa.o xdrf/libxdrf.a
104 gcc -o compinfo compinfo.c
106 ${FC} -c ${FFLAGS} cinfo.f
107 $(FC) ${OPT} ${objects} ${objects_compar} dfa.o cinfo.o \
108 ${LIBS} -o ${BIN}/wham_ifort_MPICH-4P-HCD-DFA.exe
110 E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DFOURBODY -DAMD64 -DWHAM
111 E0LL2Y: ${objects} ${objects_compar} xdrf/libxdrf.a
112 gcc -o compinfo compinfo.c
114 ${FC} -c ${FFLAGS} cinfo.f
115 $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
116 ${LIBS} -o ${BIN}/wham_ifort_MPICH-E0LL2Y-HCD.exe
118 E0LL2Y_DFA: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DFOURBODY -DAMD64 -DWHAM -DDFA
119 E0LL2Y_DFA: ${objects} ${objects_compar} dfa.o xdrf/libxdrf.a
120 gcc -o compinfo compinfo.c
122 ${FC} -c ${FFLAGS} cinfo.f
123 $(FC) ${OPT} ${objects} ${objects_compar} dfa.o cinfo.o \
124 ${LIBS} -o ${BIN}/wham_ifort_MPICH-E0LL2Y-HCD-DFA.exe
126 NEWCORR: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DNEWCORR -DCORRCD -DPGI -DISNAN -DAMD64 -DWHAM
127 NEWCORR: ${objects} ${objects_compar} xdrf/libxdrf.a
128 gcc -o compinfo compinfo.c
130 ${FC} -c ${FFLAGS} cinfo.f
131 $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
132 ${LIBS} -o ${BIN}/wham_ifort_MPICH-SC-HCD.exe
134 NEWCORR5D: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DNEWCORR -DCORRCD -DPGI -DISNAN -DAMD64 -DWHAM -DFIVEDIAG
135 NEWCORR5D: ${objects} ${objects_compar} xdrf/libxdrf.a
136 gcc -o compinfo compinfo.c
138 ${FC} -c ${FFLAGS} cinfo.f
139 $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
140 ${LIBS} -o ${BIN}/wham_ifort_MPICH-SC-HCD5.exe
142 NEWCORR_DFA: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DNEWCORR -DCORRCD -DDFA -DPGI -DISNAN -DAMD64 -DWHAM -DDFA
143 NEWCORR_DFA: ${objects} ${objects_compar} dfa.o xdrf/libxdrf.a
144 gcc -o compinfo compinfo.c
146 ${FC} -c ${FFLAGS} cinfo.f
147 $(FC) ${OPT} ${objects} ${objects_compar} dfa.o cinfo.o \
148 ${LIBS} -o ${BIN}/wham_ifort_MPICH-SC-HCD-DFA-D.exe
150 NEWCORR5D_DFA: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DNEWCORR -DCORRCD -DDFA -DPGI -DISNAN -DAMD64 -DWHAM -DFIVEDIAG -DDFA
151 NEWCORR5D_DFA: ${objects} ${objects_compar} dfa.o xdrf/libxdrf.a
152 gcc -o compinfo compinfo.c
154 ${FC} -c ${FFLAGS} cinfo.f
155 $(FC) ${OPT} ${objects} ${objects_compar} dfa.o cinfo.o \
156 ${LIBS} -o ${BIN}/wham_ifort_MPICH-SC-HCD5-DFA.exe
163 /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean