[CP2K:8790] Re: How to incorporate EAM potentials in QMMM calculations

Rahul Hardikar hardika... at gmail.com
Wed Mar 8 16:46:42 CET 2017


Thank you Dorothea,

>From what I understand from the online documentation, one can only use the 
EIP and FIST with the MIXED method. The mixed method fails when QS is used 
in one of the FORCE_EVALs.

Regards,
Rahul

On Wednesday, March 8, 2017 at 2:25:31 PM UTC+5:30, Dorothea Golze wrote:
>
> Hi Rahul,
>
> for this kind of setup I use typically &MULTIPLE_FORCE_EVALS to make sure 
> that different Fist neighbor lists don't interfere with each other. The EAM 
> part goes to a separate FORCE_EVAL und the rest of the QM/MM to another 
> FORCE_EVAL. 
> But it's not possible to tell something more specific without knowing your 
> input file.
>
> Kind regards,
> Dorothea
>
> 2017-03-08 6:09 GMT+02:00 Rahul Hardikar <hardi... at gmail.com 
> <javascript:>>:
>
>> Following on yesterdays post, I got this error when I included EAM in MM 
>> and did a QM/MM calculation for Pt surfaces.
>>
>>  THERMOSTAT| Thermostat Info for PARTICLES
>>  THERMOSTAT| Type of thermostat            Adaptive Langevin
>>  THERMOSTAT| AD_LANGEVIN NH time constant [  fs]                         
>> 1000.00
>>  THERMOSTAT| AD_LANGEVIN Langevin time constant [  fs]                    
>> 100.00
>>  THERMOSTAT| End of Thermostat Info for PARTICLES
>>
>>  ************************** Velocities initialization 
>> **************************
>>  Initial Temperature                                                      
>> 0.00 K
>>  COM velocity:            0.000000000000      0.000000000000      
>> 0.000000000000
>>
>>  *******************************************************************************
>>
>>
>>   Translating the system in order to center the QM fragment in the QM box.
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>> Image              PC                Routine            Line        
>> Source             
>> cp2k.popt          0000000002A3AA51  Unknown               Unknown  
>> Unknown
>> cp2k.popt          0000000002A38F07  Unknown               Unknown  
>> Unknown
>> cp2k.popt          00000000029CAE24  Unknown               Unknown  
>> Unknown
>> cp2k.popt          00000000029CAC36  Unknown               Unknown  
>> Unknown
>> cp2k.popt          0000000002979656  Unknown               Unknown  
>> Unknown
>> cp2k.popt          000000000298109D  Unknown               Unknown  
>> Unknown
>> libpthread.so.0    00002B5243BE0100  Unknown               Unknown  
>> Unknown
>> cp2k.popt          0000000001697B3D  manybody_eam_mp_d         144  
>> manybody_eam.F
>> cp2k.popt          00000000012E09EC  fist_force_mp_fis         301  
>> fist_force.F
>> cp2k.popt          0000000001803500  qmmm_force_mp_qmm         166  
>> qmmm_force.F
>> cp2k.popt          0000000001371F64  qmmmx_force_mp_qm         229  
>> qmmmx_force.F
>> cp2k.popt          00000000013701E8  qmmmx_force_mp_qm          97  
>> qmmmx_force.F
>> cp2k.popt          0000000000A7E861  force_env_methods         231  
>> force_env_methods.F
>> cp2k.popt          0000000000542697  md_run_mp_qs_mol_         381  
>> md_run.F
>> cp2k.popt          0000000000541C16  md_run_mp_qs_mol_         156  
>> md_run.F
>> cp2k.popt          0000000000420772  cp2k_runs_mp_run_         335  
>> cp2k_runs.F
>> cp2k.popt          0000000000407D76  MAIN__                    281  cp2k.F
>> cp2k.popt          00000000004072CE  Unknown               Unknown  
>> Unknown
>> libc.so.6          00002B5244F30B15  Unknown               Unknown  
>> Unknown
>> cp2k.popt          00000000004071D9  Unknown               Unknown  
>> Unknown
>>
>>
>> Hope this helps to understand where things are going wrong.
>> Regards,
>> Rahul
>>
>>
>> On Tuesday, March 7, 2017 at 11:41:57 PM UTC+5:30, Rahul Hardikar wrote:
>>>
>>> Dear CP2K users,
>>>
>>> I am simulating a QMMM system of Pt layers where the MM NONBONDED part 
>>> includes EAM potential. It seems that the QMMM calculations stop (without 
>>> error) while calculating FIST forces
>>> when the EAM potential is included. However, when the Lennard-Jones 
>>> potential (although not realistic) is used the calculations proceeds to the 
>>> QM and MM sections.
>>>
>>> Has anybody looked into such problem in their project? Any help will be 
>>> appreciated!
>>>
>>> Regards,
>>> Rahul   
>>>
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>
>
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