[CP2K-user] Error in Geometry Optimisation of slab calculation

[li bingxin]

Dear all,

Recently I am using cp2k to do the slab calculation of MgO (100) surface. 
Everything went well before 20 cycles of BFGS while it suddenly stopped 
after that and gave this error information:
 
*******************************************************************************
 *   ___       MPI error 673262863 in mpi_cart_sub @ mp_cart_sub : Other 
MPI   *
 *  /   \             error, error stack:
PMPI_Cart_sub(224).......:           *
 * [ABORT]         MPI_Cart_sub(comm=0xc4000078, remain_dims=0x31e21190,   
    *
 *  \___/         comm_new=0x322eb9e4) failed
PMPI_Cart_sub(163).......: *
 *    |
MPIR_Comm_split_impl(384):
MPIR_Comm_commit(464)....: *
 *  O/|
MPIR_Info_alloc(61)......: Out of memory (unable to allocate a  *
 * /| |                                 'MPI_Info')                         
   *
 * / \                                         
 mpiwrap/message_passing.F:1109 *
 *******************************************************************************


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

           13 mp_cart_sub
           12 dbcsr_complete_redistribute
           11 copy_dbcsr_to_fm
           10 do_general_diag_kp
            9 qs_scf_new_mos_kp
            8 scf_env_do_scf_inner_loop
            7 scf_env_do_scf
            6 qs_energies
            5 qs_forces
            4 cp_eval_at
            3 geoopt_bfgs
            2 cp_geo_opt
            1 CP2K

 I have attached the input/output file here. Could anyone please help me 
about it? Thanks a lot.

Best,
Bingxin 
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