Merge branch 'prerelease-3.2.1' into czarek

[unres.git] / source / wham / src-M / Makefile_MPICH_ifort

diff --git a/source/wham/src-M/Makefile_MPICH_ifort b/source/wham/src-M/Makefile_MPICH_ifort
new file mode 100644 (file)
index 0000000..07ffac6
--- /dev/null
+++ b/source/wham/src-M/Makefile_MPICH_ifort
@@ -0,0 +1,96 @@
+INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
+BIN = ../../../bin/wham
+FC= ifort
+OPT = -mcmodel=medium -O3 -ip -w 
+#OPT = -mcmodel=medium -g -CB
+FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include
+LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich 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 \
+       proc_proc.o \
+       rescode.o \
+       setup_var.o \
+       slices.o \
+       store_parm.o \
+       timing.o \
+       read_dist_constr.o \
+       permut.o \
+       wham_calc1.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
+
+all: no_option
+       @echo "Specify force field: GAB, 4P or E0LL2Y"
+
+no_option:
+
+GAB: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 \
+       -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -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-mult_ifort_MPICH-GAB.exe
+
+4P: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPGI -DISNAN -DAMD64 \
+       -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DWHAM
+4P: ${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-mult_ifort_MPICH_D-4P.exe
+
+E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 -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-mult_ifort_MPICH_D-E0LL2Y.exe
+
+xdrf/libxdrf.a:
+       cd xdrf && make
+
+
+clean:
+       /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
+