| 12:42:45 AM PST - Sat, Feb 20th 2016 |
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I found a problem with the initialisation of the path when using THREE geometries and the neb method. To confirm this problem I went to the QA/tests/ch4_zts.
This test uses the string method and it works very well. However the same input but using NEB produces an initial_path which is quite wrong but interesting. The molecule collapses to the central C , this at the middle point, then start to expand towards the endpoint!
If one does not use "hasmiddle", two geometries, everything is ok!
two versions of nwchem were tested: one with gcc and one with intel compilier.
could you help ?
jean-louis
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