[CP2K-user] [CP2K:16824] Re: Error while force fitting (Tutorial)

[Hervé Bulou]

Hello,

I got a similar message and identified that the problem was with line 222 
in the optimize_input.F file. 

...
214 IF (ASSOCIATED(cell_traj_read)) ALLOCATE (cell_traj(3, 3, n_frames))
215
216 n_frames = 0
217 DO i_frame = oi_env%fm_env%frame_start, oi_env%fm_env%frame_stop, 
oi_env%fm_env%frame_stride
218 n_frames = n_frames + 1
219 force_traj(:, :, n_frames) = force_traj_read(:, :, i_frame)
220 pos_traj(:, :, n_frames) = pos_traj_read(:, :, i_frame)
221 energy_traj(n_frames) = energy_traj_read(i_frame)
222 IF (ASSOCIATED(cell_traj)) cell_traj(:, :, n_frames) = 
cell_traj_read(:, :, i_frame)
223 ENDDO
...


In the above version of the code, line 214 allows cell_traj to be allocated 
if cell_traj_read is allocated.
But this doesn't guarantee that if cell_traj_read is not allocated, 
cell_traj is not allocated, , which leads to a memory access problems line 
222 (if cell_traj is allocated then we try to write in an array which is 
not allocated which leads to the error)
I fixed the problem by adding cell_traj to the NULLIFY command line 200 :
...
 200 NULLIFY (cell_traj_read, force_traj_read, pos_traj_read, 
energy_traj_read,cell_traj)
...

regards,

Hervé Bulou
IPCMS-DSI 
23 rue du Loess 
BP43 
F-67034 Strasbourg Cedex 2 (FRANCE) 
tel +33 (0)3 88 10 70 95 
herve... at ipcms.unistra.fr <https://groups.google.com/> 
http://www.ipcms.unistra.fr/?page_id=9707&lang=en 
<http://www.ipcms.unistra.fr/?page_id=9707&lang=en> 
<http://www.ipcms.unistra.fr/?page_id=9707&lang=en>



Le mercredi 23 juin 2021 à 18:14:04 UTC+2, gogoiab... at gmail.com a écrit :

> Dear All,
>               I am very new to the CP2K software. I am trying to learn 
> this software by going through some tutorials provided in the CP2K webpage. 
> However, I ran into trouble while trying out the following tutorial 
>
> https://www.cp2k.org/exercises:2014_uzh_molsim:h2o_ff
>
> When I run the script for force fitting to get the force field parameters 
> for water I got the following error
>
> Program received signal SIGSEGV: Segmentation fault - invalid memory 
> reference.
>
> Backtrace for this error:
> #0  0x4a30eaf in ???
> #1  0xa2c83b in ???
> #2  0x6005b2 in ???
> #3  0x603cac in ???
> #4  0x5fea46 in ???
> #5  0x5fb1dc in ???
> #6  0x4aec673 in ???
> #7  0x4aec7b1 in ???
> #8  0x5fe2eb in ???
>
>
> I am attaching the input scripts and the error file to this mail.
>
> I am using cp2k6.1 (ssmp) which is a binary file I downloaded from CP2K 
> webpage.
>
> Could anyone please help me out with this?
>
> Sincerely
> Abhijit Gogoi
>

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