Regarding running the cp2k input file

[Dilip H N]

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...

--

With Best Regards,

DILIP.H.N

Ph.D. Student

‌

Sent with Mailtrack

[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