CP2K CUDA ERROR: OUT OF MEMORY

[Aman Jindal]

Hello everyone,
I compiled CP2K-3.0 on CRAY-XC40 for cuda using arch file: 
CRAY-XC30-gfortran-cuda.psmp. I ran test input file for water and it was 
successfully over. But when I am running jobs for my actual system, I am 
getting the following error:

CUDA Error: out of memory

 *******************************************************************************
 *   
___                                                                       *
 *  /   
\                                                                      *
 * 
[ABORT]                                                                     
*
 *  \___/      acc_hostmem_alloc_raw: Could not allocate host pinned 
memory    *
 *    
|                                                                        *
 *  
O/|                                                                        *
 * /| 
|                                                                        *
 * / \                                                   
acc/acc_hostmem.F:122 *
 *******************************************************************************


 ===== Routine Calling Stack =====

           18 internal_data_allocate
           17 dbcsr_data_new
           16 make_images
 
I tried using CUDA SUBSECTION (for memory keyword) also in GLOBAL section, 
but it didn't work. Attached is the output file.
Can anyone please help, what might be wrong? I would also like to know how 
can I make sure that my job is using GPU card.

Thank you,

Aman Jindal

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