[CP2K:2962] GEO_OPT

Teodoro Laino teodor... at gmail.com
Wed Dec 1 22:28:46 CET 2010


clearly your problem is written inside:

 **** Local logger file of mpi task      12 in communicator********
 **** pid=   31260 host=r11i1n11                                                                        
 **** file created by ****

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

           16 qs_ot_get_orbitals_ref
           15 ot_scf_mini
           14 qs_scf_loop_do_ot
           13 scf_env_do_scf_inner_loop
           12 scf_env_do_scf
           11 qs_energies_scf
           10 qs_forces
            9 cp_eval_at
            8 cp_opt_gopt_step
            7 geoopt_lbfgs
            6 cp_geo_opt
            5 cp_eval_at
            4 cp_cg_main
            3 geoopt_cg
            2 cp_cell_opt
            1 CP2K
 **** file created by ****
qs_ot_get_orbitals_ref:   0: ||P-I||= 0.28815E+01, ortho_irac = POLY
qs_ot_ref_poly:   1: we rescale (C+a*D)
qs_ot_ref_poly:   1: ||P-I||= 0.44691E+00
qs_ot_ref_poly:   2: ||P-I||= 0.14397E-04
qs_ot_ref_poly:   3: ||P-I||= 0.14999E-13
qs_ot_get_orbitals_ref:   0: ||P-I||= 0.30315E+01, ortho_irac = POLY
qs_ot_ref_poly:   1: we rescale (C+a*D)
qs_ot_ref_poly:   1: ||P-I||= 0.51195E+00
qs_ot_ref_poly:   2: ||P-I||= 0.29753E-04
qs_ot_ref_poly:   3: ||P-I||= 0.14769E-13
qs_ot_get_orbitals_ref:   0: ||P-I||= 0.11883E+02, ortho_irac = POLY

now - looking at the source code looks like you have an older version.
How old?

Trying to reproduce this error is time consuming - all my tests do not show this problem. So please, if you insist with this issue, send also an input file attached (possibly that runs).

thanks,
Teo

On Dec 1, 2010, at 10:01 PM, Sasha Batyrev wrote:

> Dear Teo,
> this is one of them
> eq-GEO_OPT-0_localLog_p12.out.
> There is a reasonable convergence and everything works fine,
> but too many useless files.
> Thanks,
> SashaB
> 
> 
> 
> 
> 
> On Wed, Dec 1, 2010 at 3:02 PM, Teodoro Laino <teodor... at gmail.com> wrote:
>> Dear SashaB,
>> 
>> I tried to reproduce this issue with a regtest and I don't get the files you mention.
>> Could you please paste here the content of these files?
>> Very probably there is an error in your run and in those files we could discover the reason.
>> 
>> In general *localLog* files are used to write on disk log information for things which are not properly working -
>> 
>> Best,
>> Teo
>> 
>> 
>> 
>> On Dec 1, 2010, at 7:08 PM, sashab wrote:
>> 
>>> Dear CP2k users,
>>> I am doing QS CELL_OPT(CG) with GEO_OPT (BFGS). For each step of the
>>> geometry optimization X and for each processor Y cp2k creates a file
>>> like eq-GEO_OPT-X_localLog_pY.out. After a run even with 64 processors
>>> the working directory is overfilled. I cannot imagine how the
>>> information from each processor could be used. How may I stop the
>>> creation of the output files from each processor. PRINT SILENT does
>>> not help.
>>> Thanks,
>>> SashaB
>>> 
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> <eq-GEO_OPT-0_localLog_p12.out>




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