[CP2K-user] radix error with LS-SCF and large system

[Ada Sedova]

Hi All,

I have a large system (about 5K atoms, protein) that I am trying to run in 
LS-SCF. I have found that when I set MGRID too high (over about 300) I get 
this strange crash:

*******************************************************************************
 *   ___                                                                    
   *
 *  /   \                                                                  
    *
 * [ABORT]                                                                  
   *
 *  \___/                     Index to radix array not found.              
    *
 *    |                                                                    
    *
 *  O/|                                                                    
    *
 * /| |                                                                    
    *
 * / \                                                      
pw/fft_tools.F:292 *
 *******************************************************************************


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

            6 pw_grid_setup
            5 pw_env_rebuild
            4 qs_env_rebuild_pw_env
            3 qs_env_setup
            2 qs_init_subsys
            1 CP2K

I am on OLCF Summit, running 7.0 with DBCSR and GPU support. Also using 
threads and MPI. Here I am using about 24-54 nodes. 
When I set the grid a bit coarser, I have no problems converging an SCF in 
under 5 minutes.

Thanks for any help!


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