From c943ac4490ee9129378bdb2b51dfb4555fee7954 Mon Sep 17 00:00:00 2001 From: Adam Liwo Date: Sat, 18 Jul 2015 01:08:28 +0200 Subject: [PATCH] Added Makefiles --- source/unres/src_MD/Makefile_nostromo | 175 +++++++++++++++++++++++++++++++++ source/wham/src/Makefile_nostromo | 101 +++++++++++++++++++ 2 files changed, 276 insertions(+) create mode 100644 source/unres/src_MD/Makefile_nostromo create mode 100644 source/wham/src/Makefile_nostromo diff --git a/source/unres/src_MD/Makefile_nostromo b/source/unres/src_MD/Makefile_nostromo new file mode 100644 index 0000000..4e003e4 --- /dev/null +++ b/source/unres/src_MD/Makefile_nostromo @@ -0,0 +1,175 @@ +# +FC = mpixlf77 +OPT = -O4 -qarch=qp -qtune=qp -qnocr +#OPT = -O3 -qarch=qp -qtune=qp -qdebug=function_trace +#OPT = -O -qarch=qp -qtune=qp +#OPT = -O0 -C -g -qarch=qp -qtune=qp #-qdebug=function_trace +#-Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 \ +#-Mprefetch=distance:8,nta + +#OPT1 = -O -g -qarch=qp -qtune=qp +#OPT1 = -O -g -qarch=qp -qtune=qp -qdebug=function_trace +OPT1 = ${OPT} +#OPT2 = -O2 -qarch=qp -qtune=qp +#OPT2 = -O2 -qarch=qp -qtune=qp -qdebug=function_trace +OPT2 = ${OPT} +#OPTE = -O4 -qarch=qp -qtune=qp +#OPTE = -O4 -qarch=qp -qtune=qp +OPTE=${OPT} + +CFLAGS = -c +FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include +FFLAGS1 = -c ${OPT1} -I$(INSTALL_DIR)/include +FFLAGS2 = -c ${OPT2} -I$(INSTALL_DIR)/include +FFLAGSE = -c ${OPTE} -I$(INSTALL_DIR)/include + +LIBS = xdrf/libxdrf.a + +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.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 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 \ + MP.o compare_s1.o prng_32.o \ + banach.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 test.o ssMD.o + +no_option: + +GAB: CPPFLAGS = -WF,-DAIX -WF,-DPROCOR -WF,-DLINUX -WF,-DPGI -WF,-DUNRES -WF,-DISNAN -WF,-DMP -WF,-DMPI \ + -WF,-DSPLITELE -WF,-DLANG0 -WF,-DCRYST_BOND -WF,-DCRYST_THETA -WF,-DCRYST_SC +GAB: BIN = ../../../bin/unres/unres_xlf77_MPI_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 = -WF,-DAIX, -WF,-DLINUX -WF,-DPGI -WF,-DAMD64 -WF,-DUNRES -WF,-DISNAN -WF,-DMP -WF,-DMPI \ + -WF,-DSPLITELE -WF,-DLANG0 -WF,-DCRYST_BOND -WF,-DCRYST_THETA -WF,-DCRYST_SC +4P-DFA: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_4P.exe +4P-DFA: ${object} xdrf/libxdrf.a + cc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN} + +E0LL2Y: CPPFLAGS = -WF,-DAIX -WF,-DPROCOR -WF,-DLINUX -WF,-DPGI -WF,-DUNRES -WF,-DISNAN -WF,-DMP -WF,-DMPI \ + -WF,-DSPLITELE -WF,-DLANG0 +E0LL2Y: BIN = ../../../bin/unres_xlf77_MPI_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} + +GAB-DFA: CPPFLAGS = -WF,-DAIX -WF,-DPROCOR -WF,-DLINUX -WF,-DPGI -WF,-DUNRES -WF,-DISNAN -WF,-DMP -WF,-DMPI \ + -WF,-DSPLITELE -WF,-DLANG0 -WF,-DCRYST_BOND -WF,-DCRYST_THETA -WF,-DCRYST_SC, -WF,-DDFA +GAB-DFA: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_GAB-DFA.exe +GAB-DFA: ${object} dfa.o xdrf/libxdrf.a + cc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN} + +4P-DFA: CPPFLAGS = -WF,-DAIX, -WF,-DLINUX -WF,-DPGI -WF,-DAMD64 -WF,-DUNRES -WF,-DISNAN -WF,-DMP -WF,-DMPI \ + -WF,-DSPLITELE -WF,-DLANG0 -WF,-DCRYST_BOND -WF,-DCRYST_THETA -WF,-DCRYST_SC -WF,-DDFA +4P-DFA: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_4P-DFA.exe +4P-DFA: ${object} dfa.o xdrf/libxdrf.a + cc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN} + +E0LL2Y-DFA: CPPFLAGS = -WF,-DAIX -WF,-DPROCOR -WF,-DLINUX -WF,-DPGI -WF,-DUNRES -WF,-DISNAN -WF,-DMP -WF,-DMPI \ + -WF,-DSPLITELE -WF,-DLANG0 -WF,-DDFA +#E0LL2Y-DFA: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_E0LL2Y.exe +E0LL2Y-DFA: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y-DFA.exe +E0LL2Y-DFA: ${object} dfa.o xdrf/libxdrf.a + cc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${object} dfa.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 + +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} ${FFLAGS2} ${CPPFLAGS} -vec-report2 sumsld.f + +cored.o : cored.f + ${FC} ${FFLAGS2} ${CPPFLAGS} cored.f + +rmdd.o : rmdd.f + ${FC} ${FFLAGS2} ${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} ${CFLAGS} proc_proc.c diff --git a/source/wham/src/Makefile_nostromo b/source/wham/src/Makefile_nostromo new file mode 100644 index 0000000..1af958d --- /dev/null +++ b/source/wham/src/Makefile_nostromo @@ -0,0 +1,101 @@ +# +FC = mpixlf77 +OPT = -O4 -qarch=qp -qtune=qp -qnocr +#OPT = -O3 -qarch=qp -qtune=qp -qdebug=function_trace +#OPT = -O -qarch=qp -qtune=qp +#OPT = -O0 -C -g -qarch=qp -qtune=qp #-qdebug=function_trace +#-Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 \ +#-Mprefetch=distance:8,nta + +#OPT1 = -O -g -qarch=qp -qtune=qp +OPT1 = -O -g -qarch=qp -qtune=qp -qdebug=function_trace +#OPT2 = -O2 -qarch=qp -qtune=qp +OPT2 = -O2 -qarch=qp -qtune=qp -qdebug=function_trace +#OPTE = -O4 -qarch=qp -qtune=qp +#OPTE = -O4 -qarch=qp -qtune=qp +OPTE=${OPT} + +CFLAGS = -c +FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include +FFLAGS1 = -c ${OPT1} -I$(INSTALL_DIR)/include +FFLAGS2 = -c ${OPT2} -I$(INSTALL_DIR)/include +FFLAGSE = -c ${OPTE} -I$(INSTALL_DIR)/include +BIN = ../../../bin +FFLAGS = ${OPT} -c -I. -I./include_unres +LIBS = xdrf/libxdrf.a + +.f.o: + ${FC} ${FFLAGS} $*.f + +.F.o: + ${FC} ${FFLAGS} ${CPPFLAGS} $*.F + +objects = \ + wham_multparm.o \ + bxread.o \ + xread.o \ + cxread.o \ + enecalc1.o \ + energy_p_new.o \ + gnmr1.o \ + initialize_p.o \ + molread_zs.o \ + openunits.o \ + readrtns.o \ + arcos.o \ + cartder.o \ + cartprint.o \ + chainbuild.o \ + geomout.o \ + icant.o \ + intcor.o \ + int_from_cart.o \ + make_ensemble1.o \ + matmult.o \ + misc.o \ + mygetenv.o \ + parmread.o \ + pinorm.o \ + printmat.o \ + rescode.o \ + setup_var.o \ + slices.o \ + store_parm.o \ + timing.o \ + wham_calc1.o \ + ssMD.o \ + dfa.o + +objects_compar = \ + readrtns_compar.o \ + readpdb.o fitsq.o contact.o \ + elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \ + angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \ + rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o + +GAB: CPPFLAGS = -WF,-DAIX -WF,-DMPI -WF,-DLINUX -WF,-DUNRES -WF,-DSPLITELE \ + -WF,-DPROCOR -WF,-DPGI -WF,-DISNAN -WF,-DAMD64 -WF,-DISNAN\ + -WF,-DCRYST_BOND -WF,-DCRYST_THETA -WF,-DCRYST_SC -WF,-DWHAM +GAB: ${objects} ${objects_compar} xdrf/libxdrf.a + cc -o compinfo compinfo.c + ./compinfo + ${FC} -c ${FFLAGS} cinfo.f + $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \ + ${LIBS} -static-intel -o ${BIN}/wham_ifort_MPICH-restr_GAB.exe + +E0LL2Y: CPPFLAGS = -WF,-DAIX -WF,-DMPI -WF,-DLINUX -WF,-DUNRES \ + -WF,-DSPLITELE -WF,-DPROCOR -WF,-DPGI -WF,-DISNAN -WF,-DWHAM +E0LL2Y: ${objects} ${objects_compar} xdrf/libxdrf.a + cc -o compinfo compinfo.c + ./compinfo + ${FC} -c ${FFLAGS} cinfo.f + $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \ + ${LIBS} -static-intel -o ${BIN}/wham_ifort_MPICH-restr_E0LL2Y.exe + +xdrf/libxdrf.a: + cd xdrf && make + + +clean: + /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean + -- 1.7.9.5