ERROR in rs_pw_transfer during cell optimization

Olivia Lynes livl... at gmail.com
Wed Sep 16 11:43:08 CEST 2015


I'm running CP2K 2.6, are these fixes included in the 2.6.1 sub release?

thanks

Olivia

On Wednesday, September 16, 2015 at 9:33:36 AM UTC+1, Matt W wrote:
>
> Hi,
>
> which version of CP2K are you running? There was a bug fix for NPT and the 
> GAPW method several months ago.
>
> Matt
>
> On Tuesday, September 15, 2015 at 5:11:44 PM UTC+1, Olivia Lynes wrote:
>>
>> Is it still the case that the GAPW stress tensor is not debugged?
>>
>> I'm getting a similar error when I run an AIMD calculation with GAPW and 
>> Mg.
>>
>> *************************************************************
>>  *** ERROR in rs_pw_transfer (MODULE realspace_grid_types) ***
>>  *************************************************************
>>
>>  *** Different rs and pw indentitfiers ***
>>
>>  *** Program stopped at line number 740 of MODULE realspace_grid_types ***
>>
>>  ===== Routine Calling Stack ===== 
>>
>>            14 rs_pw_transfer_RS2PW_280
>>            13 rs_pw_transfer
>>            12 put_rho0_on_grid
>>            11 prepare_gapw_den
>>            10 qs_ks_build_kohn_sham_matrix
>>             9 rebuild_ks_matrix
>>             8 qs_ks_update_qs_env
>>             7 init_scf_loop
>>             6 scf_env_do_scf
>>             5 qs_energies_scf
>>             4 qs_forces
>>             3 velocity_verlet
>>             2 qs_mol_dyn_low
>>             1 CP2K
>>  CP2K| Abnormal program termination, stopped by process number 0
>>
>> I've attached my input and output file for the job. It seems to be 
>> working with GPW without issue, but ideally this job will be replicated 
>> with Mg which needs GAPW as I understand it.
>>
>> Many thanks
>>
>> Olivia
>>
>>
>>
>> On Wednesday, March 4, 2009 at 5:04:02 PM UTC, Andrzej wrote:
>>>
>>> Dear Users, 
>>>
>>> When I tried to perform cell optimization with the input below, I got 
>>> an error: 
>>> * 
>>>  *** ERROR in rs_pw_transfer  *** 
>>>  * 
>>>
>>>
>>>  *** different rs and pw indentitfiers  *** 
>>>
>>>
>>>  ===== Routine Calling Stack ===== 
>>>
>>>            18 rs_pw_transfer_RS2PW_0 
>>>            17 rs_pw_transfer 
>>>            16 put_rho0_s_on_grid 
>>>            15 prepare_gapw_den 
>>>            14 qs_ks_build_kohn_sham_matrix 
>>>            13 qs_ks_update_qs_env 
>>>            12 init_scf_loop 
>>>            11 scf_env_do_scf 
>>>            10 qs_energies 
>>>             9 qs_forces 
>>>             8 cp_eval_at 
>>>             7 geoopt_bfgs 
>>>             6 cp_geo_opt 
>>>             5 cp_eval_at 
>>>             4 cp_cg_main 
>>>             3 geoopt_cg 
>>>             2 cp_cell_opt 
>>>             1 CP2K 
>>>
>>> But the same settings work for ENERGY_FORCE. 
>>> Here is the input: 
>>> &GLOBAL 
>>>   PROJECT cellopt 
>>>   PRINT_LEVEL HIGH 
>>>   RUN_TYPE CELL_OPT 
>>>   SAVE_MEM 
>>>  FLUSH_SHOULD_FLUSH 
>>> &END GLOBAL 
>>> #&EXT_RESTART 
>>> #RESTART_FILE_NAME 
>>> #&END EXT_RESTART 
>>>
>>> &MOTION 
>>>    &CELL_OPT 
>>>    KEEP_ANGLES 
>>>    OPTIMIZER CG 
>>>     &CG 
>>>      &LINE_SEARCH 
>>>       TYPE 2PNT 
>>>      &END LINE_SEARCH 
>>>     &END CG 
>>>    &END CELL_OPT 
>>>   &GEO_OPT 
>>>     MAX_ITER 500 
>>> #    OPTIMIZER CG 
>>>  &END GEO_OPT 
>>> &END MOTION 
>>>
>>> &FORCE_EVAL 
>>>
>>>   METHOD Quickstep 
>>>   STRESS_TENSOR NUMERICAL 
>>>
>>>   &DFT 
>>> #    WFN_RESTART_FILE_NAME 
>>>     &MGRID 
>>>       CUTOFF 200 
>>>     &END MGRID 
>>>     &QS 
>>>        EPS_DEFAULT 1.0E-12 
>>>        MAP_CONSISTENT 
>>>        METHOD GAPW 
>>>     &END QS 
>>>     &SCF 
>>>       MAX_SCF 200 
>>>       EPS_SCF 1.0E-6 
>>> #      SCF_GUESS RESTART 
>>>       &OT 
>>>         MINIMIZER DIIS 
>>>         N_DIIS 7 
>>>      PRECONDITIONER  FULL_ALL 
>>>       &END OT 
>>>         &OUTER_SCF 
>>>         MAX_SCF 20 
>>>         &END OUTER_SCF 
>>>    &PRINT 
>>>           &RESTART_HISTORY OFF 
>>>           &END 
>>>           &RESTART 
>>>              &EACH 
>>>                 QS_SCF 0 
>>>             &END 
>>>              ADD_LAST NUMERIC 
>>>           &END 
>>>     &END 
>>>     &END SCF 
>>>     &XC 
>>>        &XC_GRID 
>>>           XC_DERIV SPLINE2 
>>>        &END XC_GRID 
>>>       &XC_FUNCTIONAL BLYP 
>>>       &END XC_FUNCTIONAL 
>>>       &vdW_POTENTIAL 
>>>          DISPERSION_FUNCTIONAL PAIR_POTENTIAL 
>>>          &PAIR_POTENTIAL 
>>>             TYPE GRIMME 
>>>          &END PAIR_POTENTIAL 
>>>       &END vdW_POTENTIAL 
>>>     &END XC 
>>>   &END DFT 
>>>   &SUBSYS 
>>>     &CELL 
>>>       A  4.279  0.0     0.0 
>>>       B -2.1395 3.70572 0.0 
>>>       C  0.0    0.0     5.761 
>>>       PERIODIC XYZ 
>>>     &END CELL 
>>>  &COORD 
>>> SCALED 
>>> H 0.33333333333333  0.66666666666667  0.97520000000000 
>>> H 0.17920000000000  0.82080000000000  0.26880000000000 
>>> H 0.66666666666667  0.33333333333333  0.02480000000000 
>>> H 0.82080000000000  0.17920000000000  0.73120000000000 
>>> H 0.17920000000000  0.35840000000000  0.26880000000000 
>>> H 0.82080000000000  0.64160000000000  0.73120000000000 
>>> H 0.64160000000000  0.82080000000000  0.26880000000000 
>>> H 0.35840000000000  0.17920000000000  0.73120000000000 
>>> B 0.33333333333333  0.66666666666667  0.18770000000000 
>>> B 0.66666666666667  0.33333333333333  0.81230000000000 
>>> Mg 0.00000000000000  0.00000000000000  0.00000000000000 
>>> &END COORD 
>>>     &KIND H 
>>>       BASIS_SET 6-31G* 
>>>       POTENTIAL ALL 
>>>     &END KIND 
>>>      &KIND B 
>>>       BASIS_SET 6-31G* 
>>>       POTENTIAL ALL 
>>>     &END KIND 
>>>     &KIND Mg 
>>>       BASIS_SET 6-31G* 
>>>       POTENTIAL ALL 
>>>     &END KIND 
>>>   &END SUBSYS 
>>> &END FORCE_EVAL 
>>>
>>>
>>> I have uploaded cellopt_err.tar file with all input/output/error 
>>> files. 
>>>
>>> Can anyone be so kind and give me any advice how to correct my input? 
>>>
>>> Andrzej
>>
>>
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