Merge branch 'prerelease-3.2.1' into czarek

[unres.git] / source / unres / src_MD-M / Makefile_single_gfortran

diff --git a/source/unres/src_MD-M/Makefile_single_gfortran b/source/unres/src_MD-M/Makefile_single_gfortran
new file mode 100644 (file)
index 0000000..845a5af
--- /dev/null
+++ b/source/unres/src_MD-M/Makefile_single_gfortran
@@ -0,0 +1,142 @@
+FC= gfortran
+FFLAGS = -c ${OPT} -I.
+FFLAGS1 = -c ${OPT1} -I.
+
+CC = cc
+
+CFLAGS = -DLINUX -DPGI -c
+
+OPT =  -O -fbounds-check -g
+OPT1 = -g 
+
+#OPT =  -fbounds-check -g
+#OPT1 = -g
+
+# -Mvect <---slows down
+#        -Minline=name:matmat2 <---false convergence
+
+LIBS = -Lxdrf -lxdrf
+#-DMOMENT
+#-DCO_BIAS
+#-DCRYST_TOR
+#-DDEBUG
+
+ARCH = LINUX
+PP = /lib/cpp -P
+
+all: 
+       @echo "Specify force field: GAB, 4P or E0LL2Y"
+
+.SUFFIXES: .F
+.F.o:
+       ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
+
+object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
+        matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.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 \
+       energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \
+        cored.o rmdd.o geomout.o readpdb.o permut.o regularize.o thread.o fitsq.o mcm.o \
+        mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \
+        eigen.o blas.o add.o entmcm.o minim_mcmf.o \
+        together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \
+        indexx.o MP.o compare_s1.o prng_32.o \
+        test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \
+        sc_move.o local_move.o \
+        intcartderiv.o lagrangian_lesyng.o\
+       stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \
+        surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \
+       q_measure.o gnmr1.o ssMD.o
+
+no_option:
+
+GAB: CPPFLAGS = -DPROCOR -DLINUX -DAMD64 -DUNRES -DISNAN \
+       -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+GAB: BIN = ../../../bin/unres/MD/unres-mult-symetr_gfortran_single_GAB.exe
+GAB: ${object} xdrf/libxdrf.a
+       cc -o compinfo compinfo.c
+       ./compinfo | true
+       ${FC} ${FFLAGS} cinfo.f
+       ${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
+
+4P: CPPFLAGS = -DLINUX -DAMD64 -DUNRES -DISNAN \
+       -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+4P: BIN = ../../../bin/unres/MD/unres-mult-symetr_gfortran_single_4P.exe
+4P: ${object} xdrf/libxdrf.a
+       cc -o compinfo compinfo.c
+       ./compinfo | true
+       ${FC} ${FFLAGS} cinfo.f
+       ${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
+
+E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DAMD64 -DUNRES -DISNAN \
+       -DSPLITELE -DLANG0
+E0LL2Y: BIN = ../../../bin/unres/MD/unres-mult-symetr_gfortran_single_E0LL2Y.exe
+E0LL2Y: ${object} xdrf/libxdrf.a
+       cc -o compinfo compinfo.c
+       ./compinfo | true
+       ${FC} ${FFLAGS} cinfo.f
+       ${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
+
+xdrf/libxdrf.a:
+       cd xdrf && make
+
+clean:
+       /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
+
+newconf.o: newconf.F
+       ${FC} ${FFLAGS} ${CPPFLAGS} newconf.F
+
+bank.o: bank.F
+       ${FC} ${FFLAGS} ${CPPFLAGS} bank.F
+
+diff12.o: diff12.f
+       ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f
+
+csa.o: csa.f
+       ${FC} ${FFLAGS1} ${CPPFLAGS} csa.f
+
+shift.o: shift.F
+       ${FC} ${FFLAGS1} ${CPPFLAGS} shift.F
+
+ran.o: ran.f
+       ${FC} ${FFLAGS1} ${CPPFLAGS} ran.f
+
+together.o: together.F
+       ${FC} ${FFLAGS} ${CPPFLAGS} together.F
+
+fitsq.o: fitsq.f
+       ${FC} ${FFLAGS1} ${CPPFLAGS} fitsq.f
+
+rmsd.o: rmsd.F
+       ${FC} ${FFLAGS1} ${CPPFLAGS} rmsd.F
+
+contact.o: contact.f
+       ${FC} ${FFLAGS1} ${CPPFLAGS} contact.f
+
+minim_jlee.o:  minim_jlee.F
+       ${FC} ${FFLAGS1} ${CPPFLAGS}  minim_jlee.F
+
+minimize_p.o:  minimize_p.F
+       ${FC} ${FFLAGS1} ${CPPFLAGS}  minimize_p.F
+
+gen_rand_conf.o:  gen_rand_conf.F
+       ${FC} ${FFLAGS} ${CPPFLAGS}  gen_rand_conf.F
+
+
+test.o: test.F
+       ${FC} ${FFLAGS1} ${CPPFLAGS} test.F
+
+elecont.o: elecont.f
+       ${FC} ${FFLAGS} ${CPPFLAGS} elecont.f
+
+eigen.o: eigen.f
+       ${FC} ${FFLAGS1} eigen.f
+
+blas.o: blas.f
+       ${FC} ${FFLAGS1} blas.f
+
+add.o: add.f
+       ${FC} ${FFLAGS1} add.f
+
+proc_proc.o: proc_proc.c
+       ${CC} ${CFLAGS} proc_proc.c