update

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

diff --git a/source/wham/src/Makefile_MPICH_ifort b/source/wham/src/Makefile_MPICH_ifort
index abbc1bc..dfcd343 100644 (file)
--- a/source/wham/src/Makefile_MPICH_ifort
+++ b/source/wham/src/Makefile_MPICH_ifort
@@ -1,10 +1,15 @@
-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
+###################################################################
+INSTALL_DIR = /opt/cray/mpt/7.3.2/gni/mpich-intel/15.0
+
+
+CC = gcc 
+FC = /opt/cray/craype/2.5.3/bin/ftn
+
+OPT =  -O3 -ip -dynamic -mcmodel=medium
+#OPT =  -g -CA -CB
+
 FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include
-LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xdrf/libxdrf.a
+LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
 
 .f.o:
        ${FC} ${FFLAGS} $*.f
@@ -12,6 +17,8 @@ LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xdrf/libxdrf.a
 .F.o:
        ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
 
+all: make_dbase
+
 objects = \
        wham_multparm.o \
        bxread.o \
@@ -19,10 +26,10 @@ objects = \
        cxread.o \
        enecalc1.o \
        energy_p_new.o \
-       gnmr1.o \
        initialize_p.o \
        molread_zs.o \
        openunits.o \
+        gnmr1.o \
        readrtns.o \
        arcos.o \
        cartder.o \
@@ -45,7 +52,8 @@ objects = \
        slices.o \
        store_parm.o \
        timing.o \
-       wham_calc1.o
+       wham_calc1.o \
+       ssMD.o
 
 objects_compar = \
         readrtns_compar.o \
@@ -54,27 +62,31 @@ objects_compar = \
         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 = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 \
-       -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMPI -DWHAM \
+       -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC\
+        -DSCCORPDB
+GAB: BIN = /lustre/tetyda/home/liwo/bin/wham_intel_MPI_GAB.exe
 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_GAB-DEBUG.exe
+       ${CC} -o compinfo compinfo.c
+       ./compinfo | true
+       ${FC} ${FFLAGS} cinfo.f
+       ${FC} ${OPT} ${objects} ${objects_compar} cinfo.o ${LIBS}  -o ${BIN}
 
-E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 
+E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMPI -DWHAM \
+       -DSPLITELE -DLANG0
+E0LL2Y: BIN = /lustre/tetyda/home/liwo/bin/unres/MD/wham_intel_MPI_E0LL2Y.exe
 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_E0LL2Y.exe
+       ${CC} -o compinfo compinfo.c
+       ./compinfo | true
+       ${FC} ${FFLAGS} cinfo.f
+       ${FC} ${OPT} ${objects} ${objects_compar} cinfo.o ${LIBS}  -o ${BIN}
 
 xdrf/libxdrf.a:
-       cd xdrf && make
+       cd ../../lib/xdrf && make
 
 
 clean:
        /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
 
+clean:
+       /bin/rm *.o