NAMD
Contents
Guide to building and running NAMD 2.6 with TAU
Currently this guide is for building NAMD and charm++ from source on x86 64-bit architecture. One would follow similar step on other machines but we have experienced additional difficulties.
Manual Instrumentation
Because NAMD uses charm++ threading library with need to manual instrument some portion of NAMD and charm++ to let TAU know when threads are being create, etc. You should be able to apply this patch to NAMD to insert the instrumentation:
%> tar xzf NAMD_2.6_Source.tar.gz %> cd NAMD_2.6_Source %> tar xf charm-5.9.tar %> patch -R -p0 < NAMD2.6-TAU.patch
Building Charm++
After downloading NAMD_2.6_Source.tar.gz do the following:
%> cd NAMD_2.6_Source/charm-5.9 %> ./build charm++ net-linux-amd64
Wait for charm to finish building then test the configuration by:
%> cd net-linux-amd64/tests/charm++/simplearrayhello %> make %> ./hello %> ./charmrun ++local ./hello
Verify that this program runs without any errors before continuing.
Building TAU
Make sure to have the latest version of TAU installed on your system. To configure TAU to work with charm++ do the following:
%> cd tau2 %> ./configure -pdt=<path to pdt> -charm=<path to the NAMD_2.6_Source/charm-5.9> ... %> make clean install
To confirm TAU is working properly with charm++ try running this example program:
%> cd examples/charm %> export PATH=<path to NAMD/charm-5.9/bin> %> make %> ./charmrun ++local ./pgm
Verify that profile files have been generated in this directory.
Preparing NAMD 2.6
1. First edit Make.charm in NAMD's home so that CHARMBASE is set to the directory where charm-5.9 resides. 2. Next create a selective instrumentation file with these commands:
BEGIN_EXCLUDE_LIST void Sequencer::thread# void Controller::thread# int NAMD_read_int# void PDBDATA::scan# Real PDBAtom::zcoor# Real PDBAtom::ycoor# Real PDBAtom::xcoor# Bool Molocule::is_hydrogen# END_EXCLUDE_LIST BEGIN_FILE_EXCLUDE_LIST *mainfunc.C *memusage.C *BackEnd.C END_FILE_EXCLUDE_LIST
And save this file in the NAMD home directory.
3. lastly edit arch/Linux-amd64-g++.arch so that it resembles:
include /share/home/00968/tg802155/tau2/include/Makefile NAMD_ARCH = Linux-amd64 CHARMARCH = net-linux-amd64 TAU_SELECT_FILE=/share/home/00968/tg802155/NAMD_2.6_Source/select.tau CXX = $(TAU_COMPILER) -optTauSelectFile=$(TAU_SELECT_FILE) g++ CXXOPTS = -O3 -m64 -fexpensive-optimizations -ffast-math CC = $(TAU_COMPILER) -optTauSelectFile=$(TAU_SELECT_FILE) gcc COPTS = -O3 -m64 -fexpensive-optimizations -ffast-math
Building NAMD 2.6
Begin in NAMD's home directory:
%> cd NAMD_2.6_Source %> ./config Linux-amd64-g++ %> cd Linux-amd64-g++
Make one final modification to the Makefile in Linux-amd64-g++ directory, find this line:
namd2: $(INCDIR) $(DSTDIR) $(OBJS) $(LIBS) $(MAKEBUILDINFO) $(CHARMC) -verbose -ld++-option \ "$(COPTI)$(CHARMINC) $(COPTI)$(INCDIR) $(COPTI)$(SRCDIR) $(CXXOPTS)" \ -module NeighborLB -module commlib -language charm++ \
change the file to be:
namd2: $(INCDIR) $(DSTDIR) $(OBJS) $(LIBS) $(MAKEBUILDINFO) $(CHARMC) -L$(TAU_LIB_DIR) -ltau$(TAU_CONFIG) -verbose -ld++-option \ "$(COPTI)$(CHARMINC) $(COPTI)$(INCDIR) $(COPTI)$(SRCDIR) $(CXXOPTS)" \ -module NeighborLB -module commlib -language charm++ \
Now run:
%> make
If everything works properly you should now have a namd2 executable. Test by running:
%> ./charmrun ++local ./namd2 src/alanin
You should have generated a performance data file, profile.0.0.0.