Merge branch 'prerelease-3.2.1' into czarek

[unres.git] / source / unres / src_CSA / Makefile_MPICH_gfortran

diff --git a/source/unres/src_CSA/Makefile_MPICH_gfortran b/source/unres/src_CSA/Makefile_MPICH_gfortran
new file mode 100644 (file)
index 0000000..529d775
--- /dev/null
+++ b/source/unres/src_CSA/Makefile_MPICH_gfortran
@@ -0,0 +1,140 @@
+###################################################################
+INSTALL_DIR = /users/software/mpich2-1.4.1p1_gnu
+
+FC= gfortran
+
+OPT =  -O
+
+FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include 
+FFLAGS1 = -c -I$(INSTALL_DIR)/include 
+FFLAGS2 = -c -O0 -I$(INSTALL_DIR)/include  
+FFLAGS3 = -c -O -I$(INSTALL_DIR)/include  
+FFLAGSE = -c -O3 -I$(INSTALL_DIR)/include
+
+LIBS = -L$(INSTALL_DIR)/lib -lmpich -lmpl
+
+ARCH = LINUX
+PP = /lib/cpp -P
+
+
+all: no_option
+       @echo "Specify force field: GAB, E0LL2Y, 4P or CASP3"
+
+.SUFFIXES: .F
+.F.o:
+       ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
+
+
+object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \
+        matmult.o readrtns_csa.o parmread.o \
+        pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \
+        cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \
+       gradient_p.o minimize_p.o sumsld.o \
+        cored.o rmdd.o geomout_min.o readpdb.o \
+        intcartderiv.o \
+        MP.o printmat.o convert.o int_to_cart.o \
+       dfa.o \
+        together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \
+        indexx.o prng_32.o contact.o gen_rand_conf.o \
+        sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \
+        distfit.o banach.o TMscore_subroutine.o minim_mult.o refsys.o
+
+no_option:
+
+GAB: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
+       -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+GAB: BIN = ../../../bin/unres/CSA/unres_csa_gfort_MPICH_GAB.exe
+GAB: ${object}
+       cc -o compinfo compinfo.c
+       ./compinfo | true
+       ${FC} ${FFLAGS} cinfo.f
+       ${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
+
+E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
+       -DSPLITELE -DLANG0
+E0LL2Y: BIN = ../../../bin/unres/CSA/unres_csa_gfort_MPICH_E0LL2Y.exe
+E0LL2Y: ${object} 
+       cc -o compinfo compinfo.c
+       ./compinfo | true
+       ${FC} ${FFLAGS} cinfo.f
+       ${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
+
+CASP3: CPPFLAGS = -DLINUX -DG77 -DISNAN -DMP -DMPI -DUNRES \
+           -DSPLITELE -DAMD64 -DLANG0 -DMOMENT \
+           -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DCRYST_TOR
+CASP3: BIN = ../../../bin/unres/CSA/unres_csa_gfort_MPICH_CASP3.exe
+CASP3: ${object} 
+       cc -o compinfo compinfo.c
+       ./compinfo | true
+       ${FC} ${FFLAGS} cinfo.f
+       ${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
+
+4P: CPPFLAGS = -DLINUX -DG77 -DISNAN -DMP -DMPI -DUNRES \
+           -DSPLITELE -DAMD64 -DLANG0 \
+           -DCRYST_BOND -DCRYST_THETA -DCRYST_SC 
+4P: BIN = ../../../bin/unres/CSA/unres_csa_gfort_MPICH_4P.exe
+4P: ${object} 
+       cc -o compinfo compinfo.c
+       ./compinfo | true
+       ${FC} ${FFLAGS} cinfo.f
+       ${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
+
+clean:
+       /bin/rm -f *.o && /bin/rm -f compinfo 
+
+test.o: test.F
+       ${FC} ${FFLAGS} ${CPPFLAGS} test.F
+
+chainbuild.o: chainbuild.F
+       ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F
+
+matmult.o: matmult.f
+       ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f
+
+parmread.o : parmread.F
+       ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F
+
+intcor.o : intcor.f
+       ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f
+
+cartder.o : cartder.F
+       ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F
+
+readpdb.o : readpdb.F
+       ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
+
+sumsld.o : sumsld.f
+       ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
+        
+cored.o : cored.f
+       ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f
+ 
+rmdd.o : rmdd.f
+       ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f
+
+energy_p_new_barrier.o : energy_p_new_barrier.F
+       ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F
+
+gradient_p.o : gradient_p.F
+       ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F
+
+energy_p_new-sep_barrier.o : energy_p_new-sep_barrier.F
+       ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep_barrier.F
+
+lagrangian_lesyng.o : lagrangian_lesyng.F
+       ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F
+
+MD_A-MTS.o : MD_A-MTS.F
+       ${FC} ${FFLAGSE} ${CPPFLAGS} MD_A-MTS.F
+
+blas.o : blas.f
+       ${FC} ${FFLAGS1} blas.f
+
+add.o : add.f
+       ${FC} ${FFLAGS1} add.f
+
+eigen.o : eigen.f
+       ${FC} ${FFLAGS2} eigen.f
+
+proc_proc.o: proc_proc.c
+       ${CC} ${CFLAGS} proc_proc.c