ERROR in rs_pw_transfer during cell optimization

Matt W MattWa... at gmail.com
Wed Sep 16 12:08:31 CEST 2015


Marcella would know better, but I think it is probably only in 2.7

Matt

On Wednesday, September 16, 2015 at 10:43:08 AM UTC+1, Olivia Lynes wrote:
>
> 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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