1 ###################################################################
2 #INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
3 INSTALL_DIR = /users/software/mpich2-1.4.1p1_intel
4 #INSTALL_DIR = /users2/emilial/UNRES/new_F90/source/unres_MD-M
6 FC= ${INSTALL_DIR}/bin/mpif90
10 #FFLAGS = -fpp -c ${OPT} -I$(INSTALL_DIR)/include
11 #-mcmodel large -check arg_temp_created -heap-arrays -recursive
12 FFLAGS = -fpp -c ${OPT} #-auto
13 #FFLAGS = -fpp -c -g -CA -CB -auto -zero -traceback -u -check pointer -check uninit
14 FFLAGSm = -fpp -c -O #-g -CA -CB -auto -zero -traceback -u -check uninit -check pointer
15 #FFLAGSm = -fpp -c -g -CA -CB -auto -zero -traceback -u -check pointer -check uninit
16 #FFLAGS_ = -fpp -c -g -CA -CB -zero -traceback -u -check pointer -check uninit
17 FFLAGS1 = -fpp -c -g -CA -CB #-auto #-zero -traceback -u -check pointer -check uninit
18 #FFLAGS1 = -fpp -c -g -CA -CB -auto -zero -traceback -u -check pointer -check uninit
19 FFLAGS2 = -fpp -c -g -O0 #-I$(INSTALL_DIR)/include
20 #FFLAGS2 = -fpp -c -g -O0 #-I$(INSTALL_DIR)/include
21 FFLAGSE = -fpp -c ${OPT} #-g -CA -CB -auto -zero -traceback -u -check uninit -check pointer -O3 -ipo -opt_report #-g -CA -CB -auto -zero -traceback -u -check pointer -check uninit #-I$(INSTALL_DIR)/include
22 #FFLAGSE = -fpp -c -g -CA -CB -auto -zero -traceback -u -check pointer -check uninit #-O3 -ipo -opt_report
24 #CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN
25 # -lmpl only necessary for mpich2-1.4.1p1_intel
26 #LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -lmpl
31 #EXE_FILE = unres_MD-M_E0LL2Y_F90_EL.exe
35 @echo "Specify force field: GAB, 4P or E0LL2Y; or NOMPI"
39 ${FC} ${FFLAGS} ${CPPFLAGS} $*.f90
43 data = names.o io_units.o calc_data.o compare_data.o control_data.o \
44 CSA_data.o energy_data.o geometry_data.o map_data.o \
45 MCM_data.o MD_data.o minim_data.o MPI_data.o REMD_data.o comm_local.o
48 prng_32.o math.o random.o geometry.o md_calc.o io_base.o energy.o check_bond.o muca_md.o\
49 control.o io_config.o MPI.o minim.o fdisy.o fdiag.o machpd.o \
50 regularize.o compare.o map.o REMD.o MCM_MD.o io.o \
51 MD.o MREMD.o CSA.o unres.o quindibisectok.o quindet2ok.o
54 #${EXE_FILE}: ${objects}
55 # ${FC} ${OPT} ${objects} -o ${EXE_FILE}
59 #NMPI: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN
60 NOMPI: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN \
62 #NOMPI: EXE_FILE = ../../bin/unres_MD-M_NO_MPI_F90_EL.exe
63 NOMPI: EXE_FILE = ../../bin/unres_NO_MPI_F90_EL.exe
65 NOMPI: ${data} ${objects}
66 cc -o compinfo compinfo.c
68 ${FC} ${FFLAGS} cinfo.f90
69 ${FC} ${data} ${objects} cinfo.o -o ${EXE_FILE}
71 # ${FC} ${objects} -Xlinker -M -o ${EXE_FILE}
72 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
73 -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
74 #GAB: EXE_FILE = ../../bin/unres_MD-M_GAB_F90_EL_opt3.exe
75 GAB: EXE_FILE = ../../bin/unres_GAB_F90_EL.exe
76 GAB: ${data} ${objects}
77 cc -o compinfo compinfo.c
79 ${FC} ${FFLAGS} cinfo.f90
80 ${FC} ${OPT} ${data} ${objects} cinfo.o -o ${EXE_FILE}
82 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
83 -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
84 #4P: EXE_FILE = ../../bin/unres_MD-M_4P_F90_EL_opt3.exe
85 4P: EXE_FILE = ../../bin/unres_4P_F90_EL.exe
87 cc -o compinfo compinfo.c
89 ${FC} ${FFLAGS} cinfo.f90
90 ${FC} ${OPT} ${data} ${objects} cinfo.o -o ${EXE_FILE}
92 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
93 -DSPLITELE -DLANG0 -DFIVEDIAG
94 #E0LL2Y: EXE_FILE = ../../bin/unres_E0LL2Y_F90_EL.exe
95 E0LL2Y: EXE_FILE = ../../bin/unres_E0LL2Y_5DiaF90_EL.exe
96 #E0LL2Y: EXE_FILE = ../../bin/unres_E0LL2Y_5DiaF90_ELcb.exe
97 #E0LL2Y: EXE_FILE = ../../bin/unres_E0LL2Y_5DiaF90_EL.diag.exe
98 E0LL2Y: ${data} ${objects}
99 cc -o compinfo compinfo.c
101 ${FC} ${FFLAGS} cinfo.f90
102 ${FC} ${OPT} ${data} ${objects} cinfo.o -o ${EXE_FILE}
104 NEWGRAD: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
105 -DSPLITELE -DLANG0 -DCARGRAD -DFIVEDIAG
106 NEWGRAD: EXE_FILE = ../../bin/unres_E0LL2Y_F90_EL-NEWG.exe
107 NEWGRAD: ${data} ${objects}
108 cc -o compinfo compinfo.c
110 ${FC} ${FFLAGS} cinfo.f90
111 ${FC} ${OPT} ${data} ${objects} cinfo.o -o ${EXE_FILE}
118 rm -f *.o && rm -f *.mod && rm -f compinfo && cd xdrf && make clean
119 # rm -f *.o && rm -f *.mod && rm ${EXE_FILE} && rm -f compinfo && cd xdrf && make clean
122 names.o: ${DATA_FILE}/names.f90
123 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/names.f90
125 io_units.o: ${DATA_FILE}/io_units.f90
126 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/io_units.f90
128 calc_data.o: ${DATA_FILE}/calc_data.f90
129 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/calc_data.f90
131 compare_data.o: ${DATA_FILE}/compare_data.f90
132 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/compare_data.f90
134 control_data.o: ${DATA_FILE}/control_data.f90
135 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/control_data.f90
137 CSA_data.o: ${DATA_FILE}/CSA_data.f90
138 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/CSA_data.f90
140 energy_data.o: ${DATA_FILE}/energy_data.f90
141 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/energy_data.f90
143 geometry_data.o: ${DATA_FILE}/geometry_data.f90
144 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/geometry_data.f90
146 map_data.o: ${DATA_FILE}/map_data.f90
147 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/map_data.f90
149 MCM_data.o: ${DATA_FILE}/MCM_data.f90
150 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/MCM_data.f90
152 MD_data.o: ${DATA_FILE}/MD_data.f90
153 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/MD_data.f90
155 minim_data.o: ${DATA_FILE}/minim_data.f90
156 ${FC} ${FFLAGSm} ${CPPFLAGS} ${DATA_FILE}/minim_data.f90
158 MPI_data.o: ${DATA_FILE}/MPI_data.f90
159 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/MPI_data.f90
161 REMD_data.o: ${DATA_FILE}/REMD_data.f90
162 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/REMD_data.f90
164 comm_local.o: ${DATA_FILE}/comm_local.f90
165 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/comm_local.f90
167 prng_32.o: prng_32.f90
168 ${FC} ${FFLAGS} ${CPPFLAGS} prng_32.f90
171 ${FC} ${FFLAGS} ${CPPFLAGS} math.f90
174 ${FC} ${FFLAGS} ${CPPFLAGS} random.f90
176 geometry.o: geometry.f90
177 ${FC} ${FFLAGS} ${CPPFLAGS} geometry.f90
179 md_calc.o: md_calc.f90
180 ${FC} ${FFLAGS1} ${CPPFLAGS} md_calc.f90
182 io_base.o: io_base.f90
183 ${FC} ${FFLAGS} ${CPPFLAGS} io_base.f90
186 ${FC} ${FFLAGSE} ${CPPFLAGS} energy.f90
188 check_bond.o: check_bond.f90
189 ${FC} ${FFLAGS} ${CPPFLAGS} check_bond.f90
191 control.o: control.F90
192 ${FC} ${FFLAGS} ${CPPFLAGS} control.F90
194 io_config.o: io_config.f90
195 ${FC} ${FFLAGS2} ${CPPFLAGS} io_config.f90
198 ${FC} ${FFLAGS} ${CPPFLAGS} MPI.f90
201 ${FC} ${FFLAGS1} ${CPPFLAGS} minim.f90
203 regularize.o: regularize.f90
204 ${FC} ${FFLAGS} ${CPPFLAGS} regularize.f90
206 compare.o: compare.F90
207 ${FC} ${FFLAGS} ${CPPFLAGS} compare.F90
210 ${FC} ${FFLAGS} ${CPPFLAGS} map.f90
212 muca_md.o: muca_md.f90
213 ${FC} ${FFLAGS} ${CPPFLAGS} muca_md.f90
216 ${FC} ${FFLAGSE} ${CPPFLAGS} REMD.f90
219 ${FC} ${FFLAGS} ${CPPFLAGS} MCM_MD.f90
222 ${FC} ${FFLAGS} ${CPPFLAGS} io.f90
225 ${FC} ${FFLAGSE} ${CPPFLAGS} MD.f90
228 ${FC} ${FFLAGS} ${CPPFLAGS} MREMD.f90
231 ${FC} ${FFLAGS} ${CPPFLAGS} CSA.f90
234 ${FC} ${FFLAGS} ${CPPFLAGS} unres.f90
236 quindibisectok.o: quindibisectok.F90
237 ${FC} ${FFLAGS} ${CPPFLAGS} quindibisectok.F90
239 quindet2ok.o: quindet2ok.F90
240 ${FC} ${FFLAGS} ${CPPFLAGS} quindet2ok.F90