X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M-newcorr%2FMakefile-biosim;fp=source%2Funres%2Fsrc_MD-M-newcorr%2FMakefile-biosim;h=e8de82a40b19d03b271b966399982703ba0bf5fe;hb=d101c97dea752458d76055fdbae49c26fff03c1f;hp=0000000000000000000000000000000000000000;hpb=325eda160c9ad2982501e091ca40606a29043712;p=unres.git diff --git a/source/unres/src_MD-M-newcorr/Makefile-biosim b/source/unres/src_MD-M-newcorr/Makefile-biosim new file mode 100644 index 0000000..e8de82a --- /dev/null +++ b/source/unres/src_MD-M-newcorr/Makefile-biosim @@ -0,0 +1,127 @@ +#CPPFLAGS = -WF,-DOLD_GINV \ + -WF,-DUNRES -WF,-DMP -WF,-DMPI \ + -WF,-DSPLITELE -WF,-DISNAN \ + -WF,-DAIX -WF,-DLANG0 -WF,-DPROCOR +# +INSTALL_DIR = /opt/mpich-pgi +CC = cc +FC=mpif90 +PGI=/opt/pgi +#OPT = -fast -pc 64 -tp p6 \ +#-Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 +OPT = -fast + +OPT1 = -fast +#OPT = -C -g +#OPT1 = -C -g + +# -Mvect <---slows down +# -Minline=name:matmat2 <---false convergence + +FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include +FFLAGS1 = -c ${OPT1} -I$(INSTALL_DIR)/include +FFLAGSE = ${FFLAGS} +FFLAGS2 = ${FFLAGS} + +BIN = /home/aliwo/UNRES/MD/bin/unres_MD_Tc-new-fg.exe +LIBS = ../src_Tc_cache/xdrf_new/libxdrf.a +#LIBS=-lmpichfsup +CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DPROCOR -DOLD_GINV -DLANG0 +CFLAGS = -DLINUX -DPGI -c + +ARCH = LINUX +PP = /lib/cpp -P + + +all: unres + +.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.o gradient_p.o minimize_p.o sumsld.o \ + cored.o rmdd.o geomout.o readpdb.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.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.o moments.o int_to_cart.o \ + surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split.o \ + q_measure.o gnmr1.o + +unres: ${object} proc_proc.o + cc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${object} proc_proc.o cinfo.o ${LIBS} -o ${BIN} + + +clean: + /bin/rm *.o + +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} ${FFLAGS} ${CPPFLAGS} csa.f + +shift.o: shift.F + ${FC} ${FFLAGS} ${CPPFLAGS} shift.F + +ran.o: ran.f + ${FC} ${FFLAGS} ${CPPFLAGS} ran.f + +together.o: together.F + ${FC} ${FFLAGS} ${CPPFLAGS} together.F + +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.o : energy_p_new.F + ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F + +lagrangian_lesyng.o : lagrangian_lesyng.F + ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F + +proc_proc.o: proc_proc.c + ${CC} ${CFLAGS} proc_proc.c