Difference between revisions of "MPQC"
| Line 31: | Line 31: | ||
make configure | make configure | ||
mkdir build ; cd build | mkdir build ; cd build | ||
| − | ../configure --prefix=`pwd` | + | export TAU_MAKEFILE=<path to TAU>/x86_64/lib/Makefile.tau-icpc-mpi-pdt |
| + | export TAU_OPTIONS='-optCompInst -optRevert' | ||
| + | ../configure --enable-always-use-mpi --prefix=`pwd` --with-cc=tau_cc.sh --with-cxx=tau_cxx.sh --with-f77=tau_f90.sh | ||
| + | export TAU_OPTIONS='-optVerbose -optRevert' | ||
| + | make all install | ||
| + | |||
| + | (if you run into problems with MPQC's own string.h, just remove {{{-I<root>/src/lib/utils/misc}}} from the command line). | ||
| + | |||
| + | == 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. | ||
| + | |||
| + | cd example | ||
| + | tau_exec ../build/bin/mpqc input.C | ||
| + | |||
| + | == Performance Data == | ||
| + | |||
| + | [[Image::mpqc-profile.png|750px]] | ||
| + | |||
| + | [[Image::mpqc_h2o_opt.ppk]] | ||
| + | |||
| + | |||
| + | |||
| + | cd ../examples | ||
Revision as of 01:46, 7 March 2012
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
make configure mkdir build ; cd build export TAU_MAKEFILE=<path to TAU>/x86_64/lib/Makefile.tau-icpc-mpi-pdt export TAU_OPTIONS='-optCompInst -optRevert' ../configure --enable-always-use-mpi --prefix=`pwd` --with-cc=tau_cc.sh --with-cxx=tau_cxx.sh --with-f77=tau_f90.sh export TAU_OPTIONS='-optVerbose -optRevert' make all install
(if you run into problems with MPQC's own string.h, just remove {{{-I<root>/src/lib/utils/misc}}} from the command line).
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.
cd example tau_exec ../build/bin/mpqc input.C
Performance Data
[[Image::mpqc-profile.png|750px]]
[[Image::mpqc_h2o_opt.ppk]]
cd ../examples
