Changeset 4e219a3 for Makefile

Timestamp:

09/05/08 11:49:43 (16 years ago)

Author:

baerbaer <baerbaer@…>

Branches:

master

Children:

a52fb83

Parents:

229cc35

Message:

Update Lund init and BG/P compatibility.

• Moved call of init_lundff after initialization of the molecule. The Lund

force field needs the molecule to calculate the hydrophobicity matrix.

• Added bgp target to Makefile to compile SMMP on a BlueGene/P
• Split if statement in setmvs to avoid out-of-range warning for array

access.

• Changed setup of boundaries in Protein.zimmer() to match new version of

numpy.

git-svn-id: ​svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@15 26dc1dd8-5c4e-0410-9ffe-d298b4865968

File:

• Makefile (modified) (5 diffs)

Makefile

@@ -4 +4 @@
 
 %_p.o : %_p.f
+        $(MPIF90) $(F_FLAGS) $<
+        
+%_p.o : %_p.F
         $(MPIF90) $(F_FLAGS) $<
         
@@ -36 +39 @@
 F_FLAGS=-c -O2 -g
 # Flags for Intel's ifort
-# F_FLAGS=-c -O3 -axW -g
+# F_FLAGS=-c -O3 -axW -g -DONECALL -DBRANCHLESS
 # Flags for debugging build
 # F_FLAGS=-c -O0 -g
@@ -48 +51 @@
 
 # Select your compiler
-F90=gfortran
 #F90=ifort
 #F90=pgf90
 #F90=xlf
+F90=gfortran
 MPIF90=mpif90
 
@@ -94 +97 @@
         $(MPIF90) -o $(PROG) $(L_FLAGS) main_p.o $(OBJ) $(POBJ)
 
-# Cross compile for BlueGene/P 
+# Cross compile for BlueGene/L 
 bgl: BGL_L_FLAGS = -L$(BGLSYS)/lib -lmpich.rts -lfmpich.rts -lmsglayer.rts -lrts.rts -ldevices.rts -qextname=flush
 bgl: F_FLAGS = -c -O5 -qhot -g -I$(BGLSYS)/include -L$(BGLSYS)/lib -qarch=440 -qtune=440 -qextname=flush
@@ -105 +108 @@
 bgl: $(OBJ) $(POBJ) main_bgl_p.o
         $(BGL_F90) -o $(PROG).rts $(BGL_L_FLAGS) main_bgl_p.o $(OBJ) $(POBJ) $(LIBSF_MPI)
+
+# Cross compile for BlueGene/P 
+bgp: BGP_SYS = /bgsys/drivers/ppcfloor/comm
+bgp: DIRCOMP = /opt/ibmcmp/xlf/bg/11.1/bin
+bgp: BGP_L_FLAGS = -O3 -qhot -g -I$(BGP_SYS)/include -qarch=440 -qtune=440 -qextname=flush
+bgp: F_FLAGS = -c -O3 -qhot -g -I$(BGP_SYS)/include -qarch=440 -qtune=440 -qextname=flush
+bgp: BGP_F90 = bgxlf
+bgp: F90 = $(BGP_F90)
+bgp: MPIF90 = $(BGP_F90)
+bgp: LIBS=-Wl,-allow-multiple-definition $(MASS) $(ESSL) -L$(BGP_SYS)/lib -lmpich.cnk -ldcmfcoll.cnk -ldcmf.cnk -L/bgsys/drivers/ppcfloor/runtime/SPI -lSPI.cna -lrt -lpthread
+
+bgp: $(OBJ) $(POBJ) main_p.o
+        $(BGP_F90) -o $(PROG).rts $(BGP_L_FLAGS) main_p.o $(OBJ) $(POBJ) $(LIBS)
 
 # Build the python bindings