[CP2K-user] [CP2K:17629] cellopt calculation on EIGER aborted

['Miriam Jasmin Pougin' via cp2k]

Hello all,

I am trying to run a cell-optimization for a metal-organic framework using 
the scan functional and rvv10 vdw functional. As I had problems with SCF 
convergence, I increased the cutoff and used the NN50_SMOOTH method for 
calculating the XC derivatives and the nn50 density smoothing for the xc 
calculations, as suggested in another conversation here.
The singlepoint calculation converged with these settings, but when I tried 
to run the cellopt on piz daint (32 nodes, 64GB RAM per node) I got an 
out-of memory error:
"ERROR: Not enough shared memory in grid_gpu_integrate.
cab_len: 4704, alpha_len: 1512, cxyz_len: 364, total smem_per_block: 
51.406250 kb"


So I tried running the calculations on Alps (Eiger) instead (256GB 
RAM/node). Now I get an error in the cp2k outfile as soon as the SCF 
calculation starts that I don't understand:
"libfabric:187819:1662628695:cxi:core:cxip_ux_onload_cb():2259<warn> 
nid001534: RXC (0x2300:32:0): PtlTE 105LE resources not recovered during 
flow control. FI_CXI_RX_MATCH_MODE=[hybrid|software] is required.

Program received signal SIGABRT: Process abort signal."

Does someone have an idea what went wrong?
I am using cp2k-9.1, I attach you my input file and the outfile with the 
complete error message. 
Thank you!

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