Regtest errors and warnings

Rasmus Jakobsen rasmus.ja... at
Wed Oct 19 19:14:53 UTC 2016


I have encountered an error and some wrong results using the regtest suit 
of both cp2k 4.1 and 3.0 on my computer. 
Both the 4.1 and 3.0 version result in the "wrong" results listed in the 
attached error summary, but 4.1 also include the error listed in the file. 

For both 4.1 and 3.0 I used the toolchain script included in the new 
release of cp2k to compile the dependencies I required (all the defaults + 
 mpich ).
For completeness here is a list of the version of the dependencies compiled 
and used. 
fftw 3.3.4 
lapack 3.5.0
libint 1.1.4 
libxc 2.2.2
libxsmm 1.4.4 
mpick 3.2
openblas 0.2.18
scalapack 2.0.2
gcc/gfortran 4.8.5 (red hat 4.8.5-4) (system supplied)

Any ideas for what could be causing the issues? 

As an additional note, I have successfully compiled and run the complete 
regtests before, using the 3.0 toolchain script on a windows machine using 
the linux subsystem, that had no errors. 

The computer is a linux machine (redhat) with an intel cpu.

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