Installing DOCK
For the AMS 536 class, DOCK is already installed. This article is for users trying to install dock elsewhere. Please note that DOCK is licensed software; please contact UCSF for a license. DOCK licenses are free for academic users.
Contents
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
Installing DOCK 6.3 on Ubuntu
These should also work for other versions of DOCK.
apt-get install build-essential flex bison gfortran cd dock6/src/install
Edit the gnu profile to replace g77 with gfortran as directed
./configure gnu make install
Configuration for Intel C Compiler with MPI
To compile DOCK with icc in parallel, add the file below as intel.parallel to your dock6/install directory.
CC= icc CXX= $(MPICH_HOME)/bin/mpicxx CFLAGS= -O3 -ipo -fast -DBUILD_DOCK_WITH_MPI -DMPICH_IGNORE_CXX_SEEK -DMPICH_SKIP_MPICXX -I$(MPICH_HOME)/include FC= ifort FFLAGS= -O2 LIBS= -L$(MKL_HOME)/lib/em64t -lvml -lmkl_lapack -lmkl -lguide -lpthread -lm LINK_WITHOUT_FORTRAN_MAIN= -nofor_main LOAD= $(MPICH_HOME)/bin/mpicxx DOCK_SUFFIX= .mpi AR= ar rv LEX= flex OCFLAGS= -O3 -D_ANSI_SOURCE RANLIB= ran lib
Compilation Blue Gene
For the front end node, gnu compilers work well. For the compute nodes, use the provided bluegenel and bluegenep files respectively. Note that energy grids have to be generated on the front end node in order to work on the compute nodes. Copying grids generated on a regular unix machine will not work due to different endian conventions.
Partial configuration file Makefile for BG/L
CC= blrts_xlc CXX= blrts_xlC BGL_SYS= /bgl/BlueLight/ppcfloor/bglsys CFLAGS= -DBUILD_DOCK_WITH_MPI -DMPICH_IGNORE_CXX_SEEK \ -I$(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