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

Dorothea Golze dorothe... at googlemail.com
Wed Mar 8 09:55:28 CET 2017


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 <hardika... at gmail.com>:

> 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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