DOCK Compilation
From Rizzo_Lab
Generic Instructions
Untar the DOCK distribution.
cd dock6/install
Select the correct Makefile for your platform, and run the configure script.
./configure gnu make install
Compilation Blue Gene
For the front end node, gnu compilers work well. For the compute nodes, use the provided bluegenel and bluegenep files respectively. Note that energy grids have to be generated on the front end node in order to work on the compute nodes. Copying grids generated on a regular unix machine will not work due to different endian conventions.
Partial configuration file Makefile for BG/L
CC= blrts_xlc CXX= blrts_xlC BGL_SYS= /bgl/BlueLight/ppcfloor/bglsys CFLAGS= -DBUILD_DOCK_WITH_MPI -DMPICH_IGNORE_CXX_SEEK \ -I$(BGL_SYS)/include -lmassv \ -qarch=440d -qtune=440 -qinline -O5 FC= blrts_xlf90 FFLAGS= -qarch-440d -qtune=440 -O5 LOAD= blrts_xlC LIBS= -lm -L$(BGL_SYS)/lib -lmpich.rts -lmsglayer.rts -lrts.rts -ldevices.rts
Partial configuration file for BG/P
CC= mpixlc CXX= mpixlcxx BGP_SYS= /bgsys/drivers/ppcfloor CFLAGS= -qarch=450d -qtune=450 -O5 \ -DBUILD_DOCK_WITH_MPI -DMPICH_IGNORE_CXX_SEEK FC= mpixlf90 FFLAGS= -qarch-450d -qtune=450 -O5 LOAD= mpixlcxx LIBS= -lm AR= ar rv LEX= flex OCFLAGS= -D_ANSI_SOURCE RANLIB= ranlib