mmka.chem.univ.gda.pl Git - unres.git/blob - source/unres/src_MD/Makefile_MPICH

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

6 FC= ifort

8 OPT = -O3 -ip

10 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include

11 FFLAGS1 = -c -g -CA -CB -I$(INSTALL_DIR)/include

12 FFLAGS2 = -c -O3 -I$(INSTALL_DIR)/include

13 FFLAGSE = -c -O3 -ipo -opt_report -I$(INSTALL_DIR)/include

14 #FFLAGS = ${FFLAGS1}

15 #FFLAGSE = ${FFLAGS1}

17 # -lmpl necessary in mpich

18 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -lmpl

19 #LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -CB

21 ARCH = LINUX

22 PP = /lib/cpp -P

25 all: no_option

26 @echo "Specify force field: GAB, 4P or E0LL2Y"

28 .SUFFIXES: .F

29 .F.o:

30 ${FC} ${FFLAGS} ${CPPFLAGS} $*.F

33 object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \

34 matmult.o readrtns.o parmread.o gen_rand_conf.o printmat.o map.o \

35 pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \

36 cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \

37 energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \

38 cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \

39 mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \

40 eigen.o blas.o add.o entmcm.o minim_mcmf.o \

41 MP.o compare_s1.o prng_32.o \

42 banach.o rmsd.o elecont.o dihed_cons.o \

43 sc_move.o local_move.o \

44 intcartderiv.o lagrangian_lesyng.o\

45 stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \

46 surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \

47 q_measure.o gnmr1.o test.o ssMD.o

49 no_option:

51 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \

52 -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC

53 GAB: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_GAB.exe

54 GAB: ${object} xdrf/libxdrf.a

55 cc -o compinfo compinfo.c

56 ./compinfo | true

57 ${FC} ${FFLAGS} cinfo.f

58 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}

60 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \

61 -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC

62 4P: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_4P.exe

63 4P: ${object} xdrf/libxdrf.a

64 cc -o compinfo compinfo.c

65 ./compinfo | true

66 ${FC} ${FFLAGS} cinfo.f

67 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}

69 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \

70 -DSPLITELE -DLANG0

71 #E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_E0LL2Y.exe

72 E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y-202.exe

73 E0LL2Y: ${object} xdrf/libxdrf.a

74 cc -o compinfo compinfo.c

75 ./compinfo | true

76 ${FC} ${FFLAGS} cinfo.f

77 ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}

79 GAB-DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \

80 -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DDFA

81 GAB-DFA: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_GAB-DFA.exe

82 GAB-DFA: ${object} dfa.o xdrf/libxdrf.a

83 cc -o compinfo compinfo.c

84 ./compinfo | true

85 ${FC} ${FFLAGS} cinfo.f

86 ${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}

88 4P-DFA: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \

89 -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DDFA

90 4P-DFA: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_4P-DFA.exe

91 4P-DFA: ${object} dfa.o xdrf/libxdrf.a

92 cc -o compinfo compinfo.c

93 ./compinfo | true

94 ${FC} ${FFLAGS} cinfo.f

95 ${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}

97 E0LL2Y-DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \

98 -DSPLITELE -DLANG0 -DDFA

99 #E0LL2Y-DFA: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_E0LL2Y.exe

100 E0LL2Y-DFA: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y-DFA.exe

101 E0LL2Y-DFA: ${object} dfa.o xdrf/libxdrf.a

102 cc -o compinfo compinfo.c

103 ./compinfo | true

104 ${FC} ${FFLAGS} cinfo.f

105 ${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}

106

107

108 xdrf/libxdrf.a:

109 cd xdrf && make

110

111

112 clean:

113 /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean

114

115 test.o: test.F

116 ${FC} ${FFLAGS} ${CPPFLAGS} test.F

117

118 chainbuild.o: chainbuild.F

119 ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F

120

121 matmult.o: matmult.f

122 ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f

123

124 parmread.o : parmread.F

125 ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F

126

127 intcor.o : intcor.f

128 ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f

129

130 cartder.o : cartder.F

131 ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F

132

133 readpdb.o : readpdb.F

134 ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F

135

136 sumsld.o : sumsld.f

137 ${FC} ${FFLAGS2} ${CPPFLAGS} -vec-report2 sumsld.f

138

139 cored.o : cored.f

140 ${FC} ${FFLAGS2} ${CPPFLAGS} cored.f

141

142 rmdd.o : rmdd.f

143 ${FC} ${FFLAGS2} ${CPPFLAGS} rmdd.f

144

145 energy_p_new_barrier.o : energy_p_new_barrier.F

146 ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F

147

148 gradient_p.o : gradient_p.F

149 ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F

150

151 energy_p_new-sep_barrier.o : energy_p_new-sep_barrier.F

152 ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep_barrier.F

153

154 lagrangian_lesyng.o : lagrangian_lesyng.F

155 ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F

156

157 MD_A-MTS.o : MD_A-MTS.F

158 ${FC} ${FFLAGSE} ${CPPFLAGS} MD_A-MTS.F

159

160 blas.o : blas.f

161 ${FC} ${FFLAGS1} blas.f

162

163 add.o : add.f

164 ${FC} ${FFLAGS1} add.f

165

166 eigen.o : eigen.f

167 ${FC} ${FFLAGS2} eigen.f

168

169 proc_proc.o: proc_proc.c

170 ${CC} ${CFLAGS} proc_proc.c