X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2FMakefile_MPICH_ifort-piasek;fp=source%2Funres%2Fsrc-HCD-5D%2FMakefile_MPICH_ifort-piasek;h=29bdc58ab34d385b44b55033b83e423334b5139d;hb=ba90a41f4674924a0bdc00452b59506a2acfa54a;hp=0000000000000000000000000000000000000000;hpb=ab695e2bb5e28825f160d84875b68d48c5c0f493;p=unres.git diff --git a/source/unres/src-HCD-5D/Makefile_MPICH_ifort-piasek b/source/unres/src-HCD-5D/Makefile_MPICH_ifort-piasek new file mode 100644 index 0000000..29bdc58 --- /dev/null +++ b/source/unres/src-HCD-5D/Makefile_MPICH_ifort-piasek @@ -0,0 +1,190 @@ +INSTALL_DIR = /users/local/mpich-3.3.1_intel + +FC= ${INSTALL_DIR}/bin/mpif90 + +OPT = -O3 -ip -mcmodel=medium +OPTE = -O3 -ipo -mcmodel=medium +OPT2 = -O2 -ip -mcmodel=medium +OPT0 = -g -O0 -mcmodel=medium +OPTE = -c -O3 -ipo -mcmodel=medium -shared-intel -dynamic + +FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include +FFLAGSE = ${OPTE} -I$(INSTALL_DIR)/include +FFLAGS2 = -c ${OPT2} -I$(INSTALL_DIR)/include +FFLAGS1 = ${FFLAGS} +FFLAGS0 = -c ${OPT0} -I$(INSTALL_DIR)/include + +LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a +#/opt/cray/mpt/7.3.2/gni/mpich-intel/15.0/lib/libmpich.a + +ARCH = LINUX +PP = /lib/cpp -P + + +all: no_option + @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 \ + cart2intgrad.o checkder_p.o contact_cp.o econstr_local.o econstr_qlike.o \ + econstrq-PMF.o PMFprocess.o energy_p_new_barrier.o make_xx_list.o \ + energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \ + cored.o rmdd.o geomout.o readpdb-mult.o int_from_cart.o regularize.o \ + thread.o fitsq.o mcm.o rmscalc.o \ + mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.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 \ + banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ + sc_move.o local_move.o djacob.o \ + intcartderiv.o lagrangian_lesyng.o\ + chain_symmetry.o permut.o seq2chains.o iperm.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 mygauss.o ssMD.o + +object_lbfgs = inform.o iounit.o keys.o linmin.o math.o minima.o scales.o output.o lbfgs.o search.o optsave_dum.o + +no_option: + +GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ + -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY +GAB: BIN = ~/bin/unres-ms_ifort_MPICH_GAB-HCD.exe +GAB: ${object} xdrf/libxdrf.a + gcc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} + +4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ + -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY +4P: BIN = ~/bin/unres-ms_KCC_ifort_MPICH_4P-HCD.exe +4P: ${object} xdrf/libxdrf.a + gcc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} + +E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ + -DSPLITELE -DLANG0 -DFOURBODY +E0LL2Y: BIN = ~/bin/unres-ms_ifort_MPICH_E0LL2Y-HCD.exe +E0LL2Y: ${object} xdrf/libxdrf.a + gcc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} + +NEWCORR: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ + -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD #-DFOURBODY #-DMYGAUSS #-DTIMING +NEWCORR: BIN = ~/bin/unres-ms_ifort_MPICH_SC-HCD.exe +NEWCORR: ${object} xdrf/libxdrf.a + gcc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} + +NEWCORR5D: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ + -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DFIVEDIAG -DLBFGS #-DMYGAUSS #-DTIMING +NEWCORR5D: BIN = ~/bin/unres-ms_ifort_MPICH_SC-HCD5.exe +NEWCORR5D: ${object_lbfgs} ${object} fdisy.o fdiag.o machpd.o kinetic_CASC.o xdrf/libxdrf.a + gcc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${object} ${object_lbfgs} fdisy.o fdiag.o machpd.o kinetic_CASC.o cinfo.o ${LIBS} -o ${BIN} + +NEWCORR_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ + -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DDFA #-DMYGAUSS #-DTIMING +NEWCORR_DFA: BIN = ~/bin/unres-ms_ifort_MPICH_SC-HCD-DFA.exe +NEWCORR_DFA: ${object} dfa.o xdrf/libxdrf.a + gcc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN} + +NEWCORR5D_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ + -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DFIVEDIAG -DLBFGS -DDFA #-DMYGAUSS #-DTIMING +NEWCORR5D_DFA: BIN = ~/bin/unres-ms_ifort_MPICH_SC-HCD5-DFA.exe +NEWCORR5D_DFA: ${object_lbfgs} ${object} dfa.o fdisy.o fdiag.o machpd.o kinetic_CASC.o xdrf/libxdrf.a + gcc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${object_lbfgs} ${object} fdisy.o fdiag.o machpd.o dfa.o kinetic_CASC.o cinfo.o ${LIBS} -o ${BIN} + +xdrf/libxdrf.a: + cd xdrf && make + + +clean: + /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean + +test.o: test.F + ${FC} ${FFLAGS} ${CPPFLAGS} test.F + +chainbuild.o: chainbuild.F + ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F + +djacob.o: djacob.f + ${FC} ${FFLAGS0} djacob.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-mult.o : readpdb-mult.F + ${FC} ${FFLAGS0} ${CPPFLAGS} readpdb-mult.F + +sumsld.o : sumsld.f + ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f + +rmscalc.o : rmscalc.F + ${FC} ${FFLAGS2} ${CPPFLAGS} rmscalc.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} ${FFLAGS0} eigen.f + +dfa.o: dfa.F + ${FC} ${CPPFLAGS} ${FFLAGS} dfa.F + +proc_proc.o: proc_proc.c + ${CC} ${CFLAGS} proc_proc.c