MPQC
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 -j16 make install
(if 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>
).
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