Regarding running the cp2k input file

[Alfio Lazzaro]

Dear DILIP.H.N,
well, the error message is pretty encrypted... 
Basically, it says that it cannot access the file under

/apps/scratch/compile/cp2k/cp2k-5.1/data/data/GTH_BASIS_SETS

(do not consider OLD part...)

Now, assuming that the GTH_BASIS_SETS is under 
/apps/scratch/compile/cp2k/cp2k-5.1/data/ (single /data), the 
easiest solution is to open the input file H2O-32.inp and remove data/ in 
the path to the file, i.e.:

BASIS_SET_FILE_NAME GTH_BASIS_SETS

Alfio






Il giorno giovedì 25 gennaio 2018 07:24:14 UTC+1, Dilip H N ha scritto:
>
> Hello,
> I downloaded the example H2O-32.inp file as an example file to run the 
> cp2k in the cluster.
> So when i gave the command as:
> cp2k.sopt -i H2O-32.inp
> I got the following errors...
>
> DBCSR| Multiplication driver                                              
>  BLAS
>  DBCSR| Multrec recursion limit                                            
>   512
>  DBCSR| Multiplication stack size                                          
>  1000
>  DBCSR| Maximum elements for images                                    
> UNLIMITED
>  DBCSR| Multiplicative factor virtual images                              
>      1
>  DBCSR| Multiplication size stacks                                        
>      3
> .
> .
> .
>
> *******************************************************************************
>  *   ___                                                                  
>      *
>  *  /   \                                                                  
>     *
>  * [ABORT]   The specified OLD file <data/GTH_BASIS_SETS> cannot be 
> opened. It *
>  *  \___/                  does not exist. Data directory path:            
>     *
>  *    |                  /apps/scratch/compile/cp2k/cp2k-5.1/data          
>     *
>  *  O/|                                                                    
>     *
>  * /| |                                                                    
>     *
>  * / \                                                  
>  common/cp_files.F:399 *
>
>  *******************************************************************************
>
>
>  ===== Routine Calling Stack ===== 
>
>             3 read_qs_kind
>             2 create_qs_kind_set
>             1 CP2K
>
> Program received signal SIGABRT: Process abort signal.
>
> Backtrace for this error:
> #0  0x7FCE43DCC467
> #1  0x7FCE43DCCAAE
> #2  0x7FCE432D366F
> #3  0x7FCE432D35F7
> #4  0x7FCE432D4CE7
> #5  0x2876268 in __message_passing_MOD_mp_abort
> #6  0x28D4817 in __base_hooks_MOD_cp_abort
> #7  0x28D49C3 in __base_hooks_MOD_cp(bool)
> #8  0x276DEDA in __cp_files_MOD_open_file
> #9  0x23E4242 in __cp_parser_types_MOD_parser_create
> #10  0x2347974 in __basis_set_types_MOD_read_gto_basis_set1
> #11  0xBDE29E in __qs_kind_types_MOD_create_qs_kind_set
> #12  0x17AFA3D in __qs_subsys_methods_MOD_qs_subsys_create
> #13  0xFBCCA9 in __qs_environment_MOD_qs_init
> #14  0xB4C341 in __f77_interface_MOD_create_force_env
> #15  0x6558F5 in __cp2k_runs_MOD_cp2k_run at cp2k_runs.F90:?
> #16  0x65996F in __cp2k_runs_MOD_run_input
> #17  0x643948 in MAIN__ at cp2k.F90:?
> Aborted (core dumped)
>
> Why is this error coming... it states that "The specified OLD file 
> <data/GTH_BASIS_SETS..." so is this H2O-32.inp an old version file..??
>
> I am using cp2k version 5.1. so is this issue making any issues..??
>
> I have attached the H2O-32.inp file...
>
>
>
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>
>
> -- 
> With Best Regards,
>
> DILIP.H.N
> Ph.D. Student
>
>
>
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