How to incorporate EAM potentials in QMMM calculations

Rahul Hardikar hardika... at
Wed Mar 8 04:09:03 UTC 2017

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]                         
 THERMOSTAT| AD_LANGEVIN Langevin time constant [  fs]                    
 THERMOSTAT| End of Thermostat Info for PARTICLES

 ************************** Velocities initialization 
 Initial Temperature                                                      
0.00 K
 COM velocity:            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        
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    00002B5243BE0100  Unknown               Unknown  Unknown
cp2k.popt          0000000001697B3D  manybody_eam_mp_d         144  
cp2k.popt          00000000012E09EC  fist_force_mp_fis         301  
cp2k.popt          0000000001803500  qmmm_force_mp_qmm         166  
cp2k.popt          0000000001371F64  qmmmx_force_mp_qm         229  
cp2k.popt          00000000013701E8  qmmmx_force_mp_qm          97  
cp2k.popt          0000000000A7E861  force_env_methods         231  
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.popt          0000000000407D76  MAIN__                    281  cp2k.F
cp2k.popt          00000000004072CE  Unknown               Unknown  Unknown          00002B5244F30B15  Unknown               Unknown  Unknown
cp2k.popt          00000000004071D9  Unknown               Unknown  Unknown

Hope this helps to understand where things are going wrong.

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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