Merge branch 'lipid' of mmka.chem.univ.gda.pl:unres into lipid

[unres.git] / source / wham / src-NEWSC-NEWCORR / Makefile_jubl

diff --git a/source/wham/src-NEWSC-NEWCORR/Makefile_jubl b/source/wham/src-NEWSC-NEWCORR/Makefile_jubl
new file mode 100644 (file)
index 0000000..5f37ee7
--- /dev/null
+++ b/source/wham/src-NEWSC-NEWCORR/Makefile_jubl
@@ -0,0 +1,95 @@
+CPPFLAGS =  -WF,-DOLD_GINV \
+            -WF,-DUNRES -WF,-DMPI \
+            -WF,-DSPLITELE -WF,-DISNAN \
+            -WF,-DAIX -WF,-DLANG0 -WF,-DPROCOR -WF,-DJUBL
+#-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} -I./include_unres
+#
+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/wham_multparm-T-procor.rts
+LIBS = ${LIBSF_MPI} ../src_Tc/xdrf/libxdrf.a 
+#LIBS = ${LIBSF_MPI}
+
+ARCH = LINUX
+PP = /lib/cpp -P
+
+all: unresCSA
+
+.SUFFIXES: .F
+.F.o:
+       ${FC} ${FFLAGS}  ${CPPFLAGS} $*.F
+
+
+objects = \
+       wham_multparm.o \
+       cxread.o \
+       enecalc.o \
+       energy_p_new.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_ensemble.o \
+       matmult.o \
+       misc.o \
+       mygetenv.o \
+       parmread.o \
+       pinorm.o \
+       printmat.o \
+       rescode.o \
+       setup_var.o \
+       store_parm.o \
+       timing.o \
+       wham_calc.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
+
+
+unresCSA: ${objects} ${objects_compar}
+       cc -o compinfo compinfo.c 
+       ./compinfo | true
+       ${FC} ${FFLAGS} cinfo.f
+       ${FC} ${OPT} ${objects} ${objects_compar} cinfo.o ${LIBS}  -o ${BIN}
+
+
+clean:
+       /bin/rm *.o