[CP2K-user] [CP2K:18618] Partial charges in CP2K - simulation fails

[Hasan Al-Mahayni]

Hello everyone,

I have a simple (100) copper slab (100 atoms, 4 layer==> see input.xyz); 
and I am trying to make the overall charge of my system equal to +1.39. 
Since the CHARGE tag only takes integers, I am trying to give partial 
charges to the atoms in the top layer to go from charge +1 to charge +1.39. 
I used a cp2k tutorial as reference:  https://www.cp2k.org/howto:resp 
I attach my input file ("cp2k.inp") and my output file "RESULTS".  The 
simulation initially runs fine, the first SCF loop converges, then the 
simulation crashes and I get this error (See "error.txt"):
 
*srun: error: cdr1443: tasks 3,5,7-8,14-15,20,23-25,27,30: Segmentation 
fault (core dumped)*

This is the tags I added:








*&PROPERTIES  &RESP    &RESTRAINT    ATOM_LIST 76..100    TARGET 
0.015477832    STRENGTH 0.0001    &END RESTRAINT  &END RESP&END PROPERTIES*

Does anyone know why I am getting this error? Or how can I include partial 
charges correctly in my system? The goal here is to have a certain Fermi 
Energy for my system,  so if there is a better way to do this, I would love 
to know that.

Thanks for your time!

Hasan.

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Unloading StdEnv/2020

Inactive Modules:
  1) ipykernel/2023a     2) libffi/3.3

The following have been reloaded with a version change:
  1) gcccore/.9.3.0 => gcccore/.5.4.0
  2) imkl/2020.1.217 => imkl/11.3.4.258
  3) mii/1.1.2 => mii/1.1.1
  4) openmpi/4.0.3 => openmpi/2.0.2
  5) python/3.8.2 => python/3.7.4
  6) scipy-stack/2023a => scipy-stack/2019a

srun: error: cdr1455: task 176: Segmentation fault (core dumped)
srun: launch/slurm: _step_signal: Terminating StepId=64291260.0
srun: error: cdr1451: tasks 112,118: Segmentation fault (core dumped)
srun: error: cdr1443: task 12: Segmentation fault (core dumped)
srun: error: cdr1446: task 48: Segmentation fault (core dumped)
srun: error: cdr1453: task 144: Segmentation fault (core dumped)
slurmstepd: error: *** STEP 64291260.0 ON cdr1443 CANCELLED AT 2023-04-04T22:51:54 ***
srun: error: cdr1455: task 174: Segmentation fault (core dumped)
srun: error: cdr1446: task 56: Segmentation fault (core dumped)
srun: error: cdr1453: tasks 132,146-147,153: Segmentation fault (core dumped)
srun: error: cdr1446: task 60: Segmentation fault (core dumped)
srun: error: cdr1448: tasks 66,75,93: Segmentation fault (core dumped)
srun: error: cdr1451: tasks 96-99,101,103,106,109,111,113-117,119,121-123,126-127: Segmentation fault (core dumped)
srun: error: cdr1443: tasks 1-2,4,6,9-11,13,16-19,21-22,26,28-29,31: Segmentation fault (core dumped)
srun: error: cdr1453: tasks 128-131,134,137-143,145,148-152,154-158: Segmentation fault (core dumped)
srun: error: cdr1446: tasks 32-33,35-36,38,41,43-47,49-54,58-59,61-62: Segmentation fault (core dumped)
srun: error: cdr1451: task 124: Segmentation fault (core dumped)
srun: error: cdr1455: tasks 160-161,163-165,168-169,171-173,175,177-180,182-183,185-188,190-191: Segmentation fault (core dumped)
srun: error: cdr1443: task 0: Segmentation fault (core dumped)
srun: error: cdr1448: tasks 64-65,70-74,76-80,82-83,85-87,89-92,94-95: Segmentation fault (core dumped)
srun: error: cdr1451: task 110: Segmentation fault (core dumped)
srun: error: cdr1446: tasks 34,37,63: Segmentation fault (core dumped)
srun: error: cdr1453: tasks 133,135,159: Segmentation fault (core dumped)
srun: error: cdr1448: task 88: Segmentation fault (core dumped)
srun: error: cdr1448: tasks 67,81,84: Segmentation fault (core dumped)
srun: error: cdr1453: task 136: Segmentation fault (core dumped)
srun: error: cdr1446: tasks 39-40,42,55,57: Segmentation fault (core dumped)
srun: error: cdr1455: tasks 162,166-167,170,181,184,189: Segmentation fault (core dumped)
srun: error: cdr1451: tasks 100,102,104-105,107-108,120,125: Segmentation fault (core dumped)
srun: error: cdr1448: tasks 68-69: Segmentation fault (core dumped)
srun: error: cdr1443: tasks 3,5,7-8,14-15,20,23-25,27,30: Segmentation fault (core dumped)
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