431. Briefly: a crude comparison of performance of NWChem 6.1, 6.1.1 and 6.3.

Just a simple comparison of different versions of nwchem on different hardware. It's mostly interesting to myself as a general guide to how slow my nodes are in relative terms.

I built nwchem as shown here: http://verahill.blogspot.com.au/2013/05/424-nwchem-63-on-debian-wheezy.html
and openblas as shown here: http://verahill.blogspot.com.au/2013/05/423-openblas-on-debian-wheezy.html
and installed acml as shown here: http://verahill.blogspot.com.au/2013/05/422-set-up-acml-on-linux.html

I'm using ECCE: http://verahill.blogspot.com.au/2013/01/325-compiling-ecce-64-on-debian-testing.html
and SGE: http://verahill.blogspot.com.au/2012/06/setting-up-sun-grid-engine-with-three.html
I've set up ECCE similarly to what is shown here: http://verahill.blogspot.com.au/2012/06/ecce-in-virtual-machine-step-by-step.html

---

Test job:

scratch_dir /scratch
Title "opt freq"

Start  biphenyl_cation_twisted

echo

charge 1

geometry autosym units angstrom
 C     0.00000     -3.56301     0.00000
 C     -1.13927     -2.85928     -0.393841
 C     -1.13879     -1.46545     -0.394153
 C     0.00000     -0.742814     0.00000
 C     1.13879     -1.46545     0.394153
 C     1.13927     -2.85928     0.393841
 C     0.00000     0.742814     0.00000
 C     1.13879     1.46545     -0.394153
 C     1.13927     2.85928     -0.393841
 C     -1.13879     1.46545     0.394153
 C     0.00000     3.56301     0.00000
 C     -1.13927     2.85928     0.393841
 H     0.00000     -4.64896     0.00000
 H     -2.02827     -3.39662     -0.711607
 H     -2.02148     -0.928265     -0.727933
 H     2.02827     -3.39662     0.711607
 H     2.02827     3.39662     -0.711607
 H     -2.02148     0.928265     0.727933
 H     0.00000     4.64896     0.00000
 H     -2.02827     3.39662     0.711607
 H     2.02148     0.928265     -0.727933
 H     2.02148     -0.928265     0.727933
end

ecce_print ecce.out

basis "ao basis" cartesian print
  H library "6-31G**"
  C library "6-31G**"
END

dft
  mult 2
  XC b3lyp
  mulliken
end

driver
end

task dft optimize
task dft freq numerical

---

Results:
The jobs were run using all cores available.

AMD Phenom II X6 1055T, 8 Gb RAM, Openblas. Six cores.

6.1    2461
6.1.1  2114
6.3    2044
6.3    2048**

**using MKL compiled with ifort (http://verahill.blogspot.com.au/2013/07/469-intel-compiler-on-debian.html).

AMD FX 8150, 32 Gb RAM, acml 5.3.1 (gfortran, int64, fma4) -- earlier versions of nwchem were compiled against different versions of acml. Eight cores.

6.1    1619s
6.1.1  1588s
6.3    1611s
6.3    1507s**

**using MKL compiled with ifort (http://verahill.blogspot.com.au/2013/07/469-intel-compiler-on-debian.html).

Intel i5-2400, 16 Gb RAM, openblas. Four cores.

6.1    1689s
6.1.1  1696s
6.3    1652s
6.3    1550s*
6.3    1498s**

*using Intel MKL (see http://verahill.blogspot.com.au/2013/06/465-intel-mkl-math-kernel-library-on.html)
**using MKL compiled with ifort (http://verahill.blogspot.com.au/2013/07/469-intel-compiler-on-debian.html).

AMD Athlon II X3, 4 gb RAM, acm 5.3.1. Three cores.

6.3    4818s 
6.3    4058s**

**using MKL compiled with ifort (http://verahill.blogspot.com.au/2013/07/469-intel-compiler-on-debian.html).