[CP2K-user] [CP2K:16800] warning in run

kagg zukgg zhukuang998 at gmail.com
Sat Apr 2 02:12:44 UTC 2022

Hello cp2k users:
 I have compiled cp2k-9.1 successful on my cluster(LSF system) with 
opempi/4.1.1/gcc/9.3.0,  and all of the tests are passed.
However, when i'm trying to run it on node with 24 cores , it shows such 
"By default, for Open MPI 4.0 and later, infiniband ports on a device
are not used by default.  The intent is to use UCX for these devices.
You can override this policy by setting the btl_openib_allow_ib MCA 
to true.

  Local host:              node289
  Local adapter:           mlx4_0
  Local port:              1

WARNING: There was an error initializing an OpenFabrics device.

  Local host:   node289
  Local device: mlx4_0
[node289:07532] 23 more processes have sent help message 
help-mpi-btl-openib.txt / ib port not selected
[node289:07532] Set MCA parameter "orte_base_help_aggregate" to 0 to see 
all help / error messages
[node289:07532] 23 more processes have sent help message 
help-mpi-btl-openib.txt / error in device init"
my job scripts is:
module purge
module load openmpi/4.1.1/gcc/9.3.0   
#module load mkl/2019.update1
bsub -J cp2kjob -q pengrr -n 24  -o %J.out -e %J.err   mpirun 
~/bin/cp2k/9.1-2/cp2k-9.1/exe/local/cp2k.psmp -i cp2k.inp 

will this error impact my calculation?
what should i do to fix it?
have a nice day

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