1 INSTALL_DIR = /users/software/mpich2-1.4.1p1_intel
2 #INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
5 OPT = -mcmodel=medium -O3 -ip -w
7 FC= ${INSTALL_DIR}/bin/mpif90
10 #DEB = -g -CA -CB -auto -zero -traceback -u -check pointer -check uninit
11 DEB = -g -CA -CB -check pointer #-check uninit
13 FFLAGS = -fpp -c ${DEB} #${OPT} #-I. -I./include_unres -I$(INSTALL_DIR)/include
14 FFLAGSE = -fpp -c ${DEB} #${OPT} #-I. -I./include_unres -I$(INSTALL_DIR)/include
15 FFLAGS2 = -fpp -c -g -CA -CB #-O0
16 #FFLAGS = -c -g -C -I. -I./include_unres -I$(INSTALL_DIR)/include
17 #LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/xdrf/libxdrf.a
19 #CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DCRYST_BOND -DCRYST_SC -DCRYST_THETA -DWHAM_RUN -DMPI -DISNAN
21 #EXE_FILE = ../bin/wham_F90_EL.exe
22 #UNRES_FILE= ../../UNRESS/unres_f90/source/unres_MD-M
23 UNRES_FILE= ../unres_MD-M
25 data = wham_data.o w_compar_data.o w_comm_local.o
27 objects_unres = xdrf/*.o names.o io_units.o calc_data.o compare_data.o control_data.o minim_data.o CSA_data.o\
28 energy_data.o geometry_data.o MD_data.o MPI_data.o MCM_data.o comm_local.o math.o geometry.o \
29 io_base.o energy.o control.o regularize.o compare.o
31 objects = conform_compar.o io_database.o io_config.o io_wham.o\
32 enecalc.o wham_calc.o work_partition.o\
34 #io_config is from unres package
37 @echo "Specify force field: GAB, 4P or E0LL2Y"
41 GAB: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 \
42 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DWHAM_RUN #-DWHAM
43 GAB: EXE_FILE = ../../bin/wham_GAB_F90_EL.exe
44 GAB: ${data} ${objects_unres} ${objects}
45 cc -o compinfo compinfo.c
47 ${FC} ${FFLAGS} cinfo.f90
48 $(FC) ${OPT} ${data} ${objects_unres} ${objects} cinfo.o -o ${EXE_FILE}
49 # $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
50 # ${LIBS} -static-intel -o ${BIN}/wham-mult_ifort_MPICH-GAB.exe
52 4P: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPGI -DISNAN -DAMD64 \
53 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DWHAM_RUN # -DWHAM
54 4P: EXE_FILE = ../../bin/wham_4P_F90_EL.exe
55 4P: ${data} ${objects_unres} ${objects}
56 cc -o compinfo compinfo.c
58 ${FC} ${FFLAGS} cinfo.f90
59 $(FC) ${OPT} ${data} ${objects_unres} ${objects} cinfo.o -o ${EXE_FILE}
60 # $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
61 # ${LIBS} -static-intel -o ${BIN}/wham-mult_ifort_MPICH_D-4P.exe
63 E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 -DWHAM_RUN #-DWHAM
64 E0LL2Y: EXE_FILE = ../../bin/wham_E0LL2Y_F90_EL.exe
65 E0LL2Y: ${data} ${objects_unres} ${objects}
66 cc -o compinfo compinfo.c
68 ${FC} ${FFLAGS} cinfo.f90
69 $(FC) ${OPT} ${data} ${objects_unres} ${objects} cinfo.o -o ${EXE_FILE}
70 # $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
71 # ${LIBS} -static-intel -o ${BIN}/wham-mult_ifort_MPICH_D-E0LL2Y.exe
74 #wham: ${data} ${objects_unres} ${objects}
75 # cc -o compinfo compinfo.c
77 # ${FC} ${FFLAGS} cinfo.f90
78 # $(FC) ${OPT} ${data} ${objects_unres} ${objects} cinfo.o -o ${EXE_FILE}
84 rm -f *.o && rm -f *.mod && rm -f compinfo && cd xdrf && make clean
85 # rm -f *.o && rm -f *.mod && rm -f ${EXE_FILE} && rm -f compinfo && cd xdrf && make clean
88 wham_data.o: wham_data.f90
89 ${FC} ${FFLAGS} ${CPPFLAGS} wham_data.f90
91 w_compar_data.o: w_compar_data.f90
92 ${FC} ${FFLAGS} ${CPPFLAGS} w_compar_data.f90
94 w_comm_local.o: w_comm_local.f90
95 ${FC} ${FFLAGS} ${CPPFLAGS} w_comm_local.f90
98 names.o: ${UNRES_FILE}/names.f90
99 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/names.f90
101 io_units.o: ${UNRES_FILE}/io_units.f90
102 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/io_units.f90
104 calc_data.o: ${UNRES_FILE}/calc_data.f90
105 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/calc_data.f90
107 compare_data.o: ${UNRES_FILE}/compare_data.f90
108 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/compare_data.f90
110 control_data.o: ${UNRES_FILE}/control_data.f90
111 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/control_data.f90
113 CSA_data.o: ${UNRES_FILE}/CSA_data.f90
114 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/CSA_data.f90
116 energy_data.o: ${UNRES_FILE}/energy_data.f90
117 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/energy_data.f90
119 geometry_data.o: ${UNRES_FILE}/geometry_data.f90
120 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/geometry_data.f90
122 map_data.o: ${UNRES_FILE}/map_data.f90
123 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/map_data.f90
125 MCM_data.o: ${UNRES_FILE}/MCM_data.f90
126 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/MCM_data.f90
128 MD_data.o: ${UNRES_FILE}/MD_data.f90
129 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/MD_data.f90
131 minim_data.o: ${UNRES_FILE}/minim_data.f90
132 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/minim_data.f90
134 MPI_data.o: ${UNRES_FILE}/MPI_data.f90
135 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/MPI_data.f90
137 REMD_data.o: ${UNRES_FILE}/REMD_data.f90
138 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/REMD_data.f90
140 comm_local.o: ${UNRES_FILE}/comm_local.f90
141 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/comm_local.f90
143 prng_32.o: ${UNRES_FILE}/prng_32.f90
144 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/prng_32.f90
146 math.o: ${UNRES_FILE}/math.f90
147 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/math.f90
149 random.o: ${UNRES_FILE}/random.f90
150 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/random.f90
152 geometry.o: ${UNRES_FILE}/geometry.f90
153 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/geometry.f90
155 md_calc.o: ${UNRES_FILE}/md_calc.f90
156 ${FC} ${FFLAGS1} ${CPPFLAGS} ${UNRES_FILE}/md_calc.f90
158 io_base.o: ${UNRES_FILE}/io_base.f90
159 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/io_base.f90
161 energy.o: ${UNRES_FILE}/energy.f90
162 ${FC} ${FFLAGSE} ${CPPFLAGS} ${UNRES_FILE}/energy.f90
164 check_bond.o: ${UNRES_FILE}/check_bond.f90
165 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/check_bond.f90
167 control.o: ${UNRES_FILE}/control.f90
168 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/control.f90
170 io_config.o: ${UNRES_FILE}/io_config.f90
171 ${FC} ${FFLAGS2} ${CPPFLAGS} ${UNRES_FILE}/io_config.f90
173 MPI.o: ${UNRES_FILE}/MPI.f90
174 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/MPI.f90
176 minim.o: ${UNRES_FILE}/minim.f90
177 ${FC} ${FFLAGS1} ${CPPFLAGS} ${UNRES_FILE}/minim.f90
179 regularize.o: ${UNRES_FILE}/regularize.f90
180 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/regularize.f90
182 compare.o: ${UNRES_FILE}/compare.f90
183 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/compare.f90
185 map.o: ${UNRES_FILE}/map.f90
186 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/map.f90
188 muca_md.o: ${UNRES_FILE}/muca_md.f90
189 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/muca_md.f90
191 REMD.o: ${UNRES_FILE}/REMD.f90
192 ${FC} ${FFLAGSE} ${CPPFLAGS} ${UNRES_FILE}/REMD.f90
194 MCM_MD.o: ${UNRES_FILE}/MCM_MD.f90
195 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/MCM_MD.f90
197 io.o: ${UNRES_FILE}/io.f90
198 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/io.f90
200 MD.o: ${UNRES_FILE}/MD.f90
201 ${FC} ${FFLAGSE} ${CPPFLAGS} ${UNRES_FILE}/MD.f90
203 MREMD.o: ${UNRES_FILE}/MREMD.f90
204 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/MREMD.f90
206 CSA.o: ${UNRES_FILE}/CSA.f90
207 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/CSA.f90
209 unres.o: ${UNRES_FILE}/unres.f90
210 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/unres.f90
213 proc_proc.o: proc_proc.c
214 ${CC} ${CPPFLAGS} -O -c proc_proc.c
216 io_database.o: io_database.f90
217 ${FC} ${FFLAGS} ${CPPFLAGS} io_database.f90
219 io_wham.o: io_wham.f90
220 ${FC} ${FFLAGS} ${CPPFLAGS} io_wham.f90
222 conform_compar.o: conform_compar.f90
223 ${FC} ${FFLAGS} ${CPPFLAGS} conform_compar.f90
225 enecalc.o: enecalc.f90
226 ${FC} ${FFLAGS} ${CPPFLAGS} enecalc.f90
228 wham_calc.o: wham_calc.f90
229 ${FC} ${FFLAGS} ${CPPFLAGS} wham_calc.f90
231 work_partition.o: work_partition.f90
232 ${FC} ${FFLAGS} ${CPPFLAGS} work_partition.f90
235 ${FC} ${FFLAGS} ${CPPFLAGS} wham.f90