MPQC

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Contents

Background

Link Code Version Machine Date
website mercurial repo 2.4 (9473:303f10b7032c tip) Keeneland March 2012

Build MPQC

modules loaded:

  • PE-intel
  • intel/2011_sp1.8.273
  • openmpi/1.5.1-intel
  • mkl/2011_sp1.8.273
  • lapack//3.0-37.el5
  • gcc/4.40
make configure
mkdir build ; cd build
export TAU_MAKEFILE=<path to TAU>/x86_64/lib/Makefile.tau-icpc-pthread-pdt
export TAU_OPTIONS='-optRevert -optVerbose -optShared'
../configure --disable-mpi --prefix=`pwd` 
make CC=tau_cc.sh CXX=tau_cxx.sh F77=tau_f90.sh LD=tau_cxx.sh -j16
make install

When you run into problems with MPQC's own string.h, just force it MPQC's own string.h to include the system string.h, ie:

#include</usr/include/string.h>

When you run into problems with undefined fstab do the following:

1. Copy the attempted compile line 2. Move into the directory that contains the instrumented source code (something like src/lib/utils/misc). 3. Paste the compile line, and remove the -I path to src/lib/utils/misc, recompile.

Running MPQC

I pulled an input.C file from http://www.psc.edu/general/software/packages/mpqc/bigben/index.php placing it in a new example directory.

export TAU_VERBOSE=1
cd example
tau_exec ../build/bin/mpqc input.C

Performance Data

Image:Mpqc h2o opt.ppk

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