ERROR in rs_pw_transfer during cell optimization
Olivia Lynes
livl... at gmail.com
Wed Sep 16 09:43:08 UTC 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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