test fail with ifort 18.0.1, lots of wrong results

wang... at gmail.com wang... at gmail.com
Mon Feb 26 09:01:22 UTC 2018


Using the default intel tool chain and my own previous tool chains, I found 
the ifort 18.0.1 is compatible with cp2k-4.1 but not any later versions.

There would be a lot of wrong results, as well as segmentation faults.

For example, in "Pimd/w512_pint_piglet.inp.out":
 PINT| Total energy =  : ref = 74.229316490453456 new = 74.1215685331465
 relative error :   1.45366537e-03 >  numerical tolerance = 1e-11

Some error appear to cause a very long running time, thus I cannot even 
fully run all the test.

The numerical error appear to be around the same values from cp2k-5.1 to 
the current truck (18277).

So I guess some modification between 4.1 to 5.1 caused the effects.

Yi Wang
Nanjing University of Sci & Tech
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