Wrong results during regtesting

Grigory Smirnov grsm... at gmail.com
Mon Jul 17 05:17:51 CEST 2017


Dear developers,

Recently I have noticed on dashboard that CP2K failed during regtesting on 
PizDaint. Actually, I've got the same problem on the different cluster with 
the different compilers (Intel MPI Build 20161016, GNU compilers 6.2, 
OpenBLAS 0.2.19, SCALAPACK 2.0.2, FFTW 3.3.6, Libxsmm 1.8.1). My version 
works fine with mpiranks=1 or 2, but produces wrong results with mpiranks=4 
or 8. The wrong tests are the same as on PizDaint. Is it a bug in CP2K or 
somewhere else? 

Best regards,
Grigory.
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