update

[unres.git] / source / cluster / wham / src / Makefile-MPICH-ifort

diff --git a/source/cluster/wham/src/Makefile-MPICH-ifort b/source/cluster/wham/src/Makefile-MPICH-ifort
index 624e253..9f015d5 100644 (file)
--- a/source/cluster/wham/src/Makefile-MPICH-ifort
+++ b/source/cluster/wham/src/Makefile-MPICH-ifort
@@ -1,11 +1,8 @@
-INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
-BIN=../../../../bin/cluster
-FC = ifort
-OPT = -O3 -ip -w
-#OPT = -CB -g 
+INSTALL_DIR = /opt/cray/mpt/7.3.2/gni/mpich-intel/15.0
+FC = /opt/cray/craype/2.5.3/bin/ftn
+OPT = -O3 -ip -w -mcmodel=medium -dynamic
 FFLAGS =  ${OPT} -c -I. -Iinclude_unres -I$(INSTALL_DIR)/include
-CPPFLAGS = -DLINUX -DPGI -DSPLITELE -DPROCOR -DMP -DMPI
-LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -g -d2 -CA -CB
+LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
 
 .c.o:
        cc -c -DLINUX -DPGI $*.c
@@ -21,23 +18,39 @@ objects = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o
        geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hc.o  \
        track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \
        int_from_cart1.o energy_p_new.o icant.o proc_proc.o work_partition.o \
-       setup_var.o read_ref_str.o gnmr1.o
-
-GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
-       -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-GAB: $(objects) xdrf/libxdrf.a
-       $(FC) ${OPT} ${objects} ${LIBS} -o ${BIN}/unres_clustMD_MPICH-GAB.exe
-
-E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
-       -DSPLITELE -DLANG0
-E0LL2Y: $(objects) xdrf/libxdrf.a
-       $(FC) ${OPT} ${objects} ${LIBS} -o ${BIN}/unres_clustMD_MPICH-E0LL2Y.exe
-
-xdrf/libxdrf.a:
-       cd xdrf && make
-
+       setup_var.o read_ref_str.o gnmr1.o ssMD.o
+
+no_option:
+
+GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI  \
+       -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+GAB: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_GAB.exe
+GAB: ${objects} xdrf/libxdrf.a
+       gcc -o compinfo compinfo.c
+       ./compinfo | true
+       ${FC} ${FFLAGS} cinfo.f
+       $(FC) ${OPT} ${objects} cinfo.o ${LIBS} -o ${BIN}
+
+4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
+       -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+4P: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_4P.exe
+4P: ${objects} xdrf/libxdrf.a
+       gcc -o compinfo compinfo.c
+       ./compinfo | true
+       ${FC} ${FFLAGS} cinfo.f
+       $(FC) ${OPT} ${objects} cinfo.o ${LIBS} -o ${BIN}
+
+E0LL2Y: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
+       -DCLUST -DSPLITELE -DLANG0 
+E0LL2Y: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_E0LL2Y.exe
+E0LL2Y: ${objects} xdrf/libxdrf.a
+       gcc -o compinfo compinfo.c
+       ./compinfo | true
+       ${FC} ${FFLAGS} cinfo.f
+       $(FC) ${OPT} ${objects} cinfo.o ${LIBS} -o ${BIN}
 
 clean:
-       /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
-
+       /bin/rm *.o
 
+move:
+       mv *.o ${OBJ}