[CPMD-list] Disagreement with the test run

[Atte Sillanpää]

Hello all,

I'm trying to confirm, that my executable CPMD 3.5 is correct. I've downloaded
and run the 32 water molecule test cases from www.cpmd.org. I get slightly
different results with the exaple output. I have performed three trial runs with
differently compiled executables. Namely, one of version 3.4.3 runnning on T3E,
one compiled with optimization of the code turned on of the 3.5 version on
IBM-SP4, and finally one of the 3.5 version with the debugging options turned on
with the IBM-SP4 platform. The results of my runs give practically identical
results, but these differ from the example output quite a bit. Here are the
total energies for comparison:

T3E				-549.3152869
IBM-SP4 (optimized)		-549.3152208
IBM-SP4 (debug)			-549.3152208
sample output (w32_wfSP2)	-548.7794744

Is this as things should be, i.e. should I worry about the compilations? I guess
the total energies should not differ this much with different platforms.

Sincerely,

Atte

	atte.sillanpaa at oulu.fi		+358 (0)8 553 1681 (work), KE 368
	Dept. of Physical Chemistry	+358 (0)40 592 7369 (gsm)
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