Merge branch 'devel' into AFM

[unres.git] / source / unres / src_MD-M-newcorr / Makefile_jubl

diff --git a/source/unres/src_MD-M-newcorr/Makefile_jubl b/source/unres/src_MD-M-newcorr/Makefile_jubl
new file mode 100644 (file)
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
+