X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M-newcorr%2FMakefile_jubl;fp=source%2Funres%2Fsrc_MD-M-newcorr%2FMakefile_jubl;h=9524cd6c33ceb25a5c3f5861b2ab1367b4c621a9;hb=d101c97dea752458d76055fdbae49c26fff03c1f;hp=0000000000000000000000000000000000000000;hpb=325eda160c9ad2982501e091ca40606a29043712;p=unres.git diff --git a/source/unres/src_MD-M-newcorr/Makefile_jubl b/source/unres/src_MD-M-newcorr/Makefile_jubl new file mode 100644 index 0000000..9524cd6 --- /dev/null +++ b/source/unres/src_MD-M-newcorr/Makefile_jubl @@ -0,0 +1,132 @@ +CPPFLAGS = -WF,-DOLD_GINV \ + -WF,-DUNRES -WF,-DMP -WF,-DMPI \ + -WF,-DSPLITELE -WF,-DISNAN \ + -WF,-DAIX -WF,-DLANG0 -WF,-DPROCOR +#-WF,-DNOXDR +#-WF,-DPROCOR +## -DMOMENT +#-DCO_BIAS +#-DCRYST_TOR +#-DDEBUG + +BGLSYS = /bgl/BlueLight/ppcfloor/bglsys + +CC = /usr/bin/blrts_xlc +CPPC = /usr/bin/blrts_xlc +FC = /usr/bin/blrts_xlf90 +#-pg -g + +# try -qarch=440 first, then use -qarch=440d for 2nd FPU later on +# (SIMDization requires at least -O3) +# use -qlist -qsource with 440d and look for Parallel ASM instructions. +# +OPT= -I$(BGLSYS)/include -L$(BGLSYS)/lib -qarch=440d -qtune=440 -qfixed -w -qnosave +CFLAGS= -O3 -I$(BGLSYS)/include -L$(BGLSYS)/lib -qarch=440d -qtune=440 +FFLAGS= -c -O3 ${OPT} +# +LIBS_MPI = -lmpich.rts -lmsglayer.rts -lrts.rts -ldevices.rts +LIBSF_MPI = -lmpich.rts -lfmpich.rts -lmsglayer.rts -lrts.rts -ldevices.rts + +FFLAGS1 = -c ${OPT} -O2 +FFLAGS2 = -c ${OPT} -O +FFLAGSE = -c ${OPT} -O4 + + +BIN = ${HOME}/UNRES/bin/unres_Tc_procor_150aa.rts +#BIN = ${HOME}/UNRES/bin/unres_Tc_oldginv_noprocor.rts +LIBS = ${LIBSF_MPI} xdrf/libxdrf.a +#LIBS = ${LIBSF_MPI} + +ARCH = LINUX +PP = /lib/cpp -P + +all: unresCSA + +.SUFFIXES: .F +.F.o: + ${FC} ${FFLAGS} ${CPPFLAGS} $*.F + + +objectCSA = unres_CSA.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 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 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.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 + +unresCSA: ${objectCSA} + cc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${objectCSA} 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 +