Hello,
Using other input files (attached), we were able to reproduce the behavior.
We compiled CP2K 2.6, 3.0 and 4.1 with following Intel compilers:
15.0.1.133 Build 20141023
16.0.1.150 Build 20151021
16.0.3.210 Build 20160415
17.0.3.191 Build 20170404
Using the first two compilers, CP2K 2.6 and 3.0 finish for the given input. (We only tried 2.6 and 3.0 for these compilers.)
Using the last two compilers, CP2K 2.6, 3.0 and 4.1 seem to "hang", i.e., it does no longer produce any output (see output file in attachment) and the job crashes when the walltime has been reached.
Do you have any advice which Intel compilers are known to work with CP2K or which issues are known? Thanks!
Regards,
Stefan