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
Hi,
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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