[CP2K-user] [CP2K:16582] Electronic Structure Calculation

'ANJANA V M' via cp2k cp2k at googlegroups.com
Fri Feb 11 09:38:41 UTC 2022


Hi All,
I have tried electronic structure calculation exercise given in cp2k 
exercises. The link is given below. But, the input file is not running and 
showing error like, 
'sys.c:744  MXM  WARN  Conflicting CPU frequencies detected, using: 2015.75
[1644570133.051452] [master:22512:0]         mxm.c:196  MXM  WARN  The 
'ulimit -s' on the system is set to 'unlimited'. This may have negative 
performance implications. Please set the stack size to the default value 
(10240) 
[1644570133.059585] [master:22512:0]         mxm.c:196  MXM  WARN  The 
'ulimit -s' on the system is set to 'unlimited'. This may have negative 
performance implications. Please set the stack size to the default value 
(10240) 
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them."

So, please help me to resolve the problem.
link: https://www.cp2k.org/exercises:2017_uzh_cmest:basic_electronic_structure

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