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
24 UNRES_DATA_FILE= ../unres/data
26 data = wham_data.o w_compar_data.o w_comm_local.o
28 data_unres = names.o io_units.o calc_data.o compare_data.o control_data.o minim_data.o CSA_data.o\
29 energy_data.o geometry_data.o MD_data.o MPI_data.o MCM_data.o comm_local.o
31 objects_unres = xdrf/*.o math.o geometry.o \
32 io_base.o energy.o control.o regularize.o compare.o
34 objects = conform_compar.o io_database.o io_config.o io_wham.o\
35 enecalc.o wham_calc.o work_partition.o\
37 #io_config is from unres package
40 @echo "Specify force field: GAB, 4P or E0LL2Y"
44 GAB: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 \
45 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DWHAM_RUN #-DWHAM
46 GAB: EXE_FILE = ../../bin/wham_GAB_F90_EL.exe
47 GAB: ${data} ${data_unres} ${objects_unres} ${objects}
48 cc -o compinfo compinfo.c
50 ${FC} ${FFLAGS} cinfo.f90
51 $(FC) ${OPT} ${data} ${data_unres} ${objects_unres} ${objects} cinfo.o -o ${EXE_FILE}
52 # $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
53 # ${LIBS} -static-intel -o ${BIN}/wham-mult_ifort_MPICH-GAB.exe
55 4P: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPGI -DISNAN -DAMD64 \
56 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DWHAM_RUN # -DWHAM
57 4P: EXE_FILE = ../../bin/wham_4P_F90_EL.exe
58 4P: ${data} ${data_unres} ${objects_unres} ${objects}
59 cc -o compinfo compinfo.c
61 ${FC} ${FFLAGS} cinfo.f90
62 $(FC) ${OPT} ${data} ${data_unres} ${objects_unres} ${objects} cinfo.o -o ${EXE_FILE}
63 # $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
64 # ${LIBS} -static-intel -o ${BIN}/wham-mult_ifort_MPICH_D-4P.exe
66 E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 -DWHAM_RUN #-DWHAM
67 E0LL2Y: EXE_FILE = ../../bin/wham_E0LL2Y_F90_EL.exe
68 E0LL2Y: ${data} ${data_unres} ${objects_unres} ${objects}
69 cc -o compinfo compinfo.c
71 ${FC} ${FFLAGS} cinfo.f90
72 $(FC) ${OPT} ${data} ${data_unres} ${objects_unres} ${objects} cinfo.o -o ${EXE_FILE}
73 # $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
74 # ${LIBS} -static-intel -o ${BIN}/wham-mult_ifort_MPICH_D-E0LL2Y.exe
80 rm -f *.o && rm -f *.mod && rm -f compinfo && cd xdrf && make clean
81 # rm -f *.o && rm -f *.mod && rm -f ${EXE_FILE} && rm -f compinfo && cd xdrf && make clean
84 wham_data.o: wham_data.f90
85 ${FC} ${FFLAGS} ${CPPFLAGS} wham_data.f90
87 w_compar_data.o: w_compar_data.f90
88 ${FC} ${FFLAGS} ${CPPFLAGS} w_compar_data.f90
90 w_comm_local.o: w_comm_local.f90
91 ${FC} ${FFLAGS} ${CPPFLAGS} w_comm_local.f90
94 names.o: ${UNRES_DATA_FILE}/names.f90
95 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/names.f90
97 io_units.o: ${UNRES_DATA_FILE}/io_units.f90
98 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/io_units.f90
100 calc_data.o: ${UNRES_DATA_FILE}/calc_data.f90
101 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/calc_data.f90
103 compare_data.o: ${UNRES_DATA_FILE}/compare_data.f90
104 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/compare_data.f90
106 control_data.o: ${UNRES_DATA_FILE}/control_data.f90
107 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/control_data.f90
109 CSA_data.o: ${UNRES_DATA_FILE}/CSA_data.f90
110 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/CSA_data.f90
112 energy_data.o: ${UNRES_DATA_FILE}/energy_data.f90
113 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/energy_data.f90
115 geometry_data.o: ${UNRES_DATA_FILE}/geometry_data.f90
116 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/geometry_data.f90
118 MCM_data.o: ${UNRES_DATA_FILE}/MCM_data.f90
119 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/MCM_data.f90
121 MD_data.o: ${UNRES_DATA_FILE}/MD_data.f90
122 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/MD_data.f90
124 minim_data.o: ${UNRES_DATA_FILE}/minim_data.f90
125 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/minim_data.f90
127 MPI_data.o: ${UNRES_DATA_FILE}/MPI_data.f90
128 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/MPI_data.f90
130 comm_local.o: ${UNRES_DATA_FILE}/comm_local.f90
131 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/comm_local.f90
133 math.o: ${UNRES_FILE}/math.f90
134 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/math.f90
136 geometry.o: ${UNRES_FILE}/geometry.f90
137 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/geometry.f90
139 io_base.o: ${UNRES_FILE}/io_base.f90
140 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/io_base.f90
142 energy.o: ${UNRES_FILE}/energy.f90
143 ${FC} ${FFLAGSE} ${CPPFLAGS} ${UNRES_FILE}/energy.f90
145 control.o: ${UNRES_FILE}/control.F90
146 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/control.F90
148 io_config.o: ${UNRES_FILE}/io_config.f90
149 ${FC} ${FFLAGS2} ${CPPFLAGS} ${UNRES_FILE}/io_config.f90
151 regularize.o: ${UNRES_FILE}/regularize.f90
152 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/regularize.f90
154 compare.o: ${UNRES_FILE}/compare.F90
155 ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/compare.F90
158 proc_proc.o: proc_proc.c
159 ${CC} ${CPPFLAGS} -O -c proc_proc.c
161 io_database.o: io_database.f90
162 ${FC} ${FFLAGS} ${CPPFLAGS} io_database.f90
164 io_wham.o: io_wham.f90
165 ${FC} ${FFLAGS} ${CPPFLAGS} io_wham.f90
167 conform_compar.o: conform_compar.f90
168 ${FC} ${FFLAGS} ${CPPFLAGS} conform_compar.f90
170 enecalc.o: enecalc.f90
171 ${FC} ${FFLAGS} ${CPPFLAGS} enecalc.f90
173 wham_calc.o: wham_calc.f90
174 ${FC} ${FFLAGS} ${CPPFLAGS} wham_calc.f90
176 work_partition.o: work_partition.f90
177 ${FC} ${FFLAGS} ${CPPFLAGS} work_partition.f90
180 ${FC} ${FFLAGS} ${CPPFLAGS} wham.f90