[CP2K-user] [CP2K:16823] Re: Segmentation Fault during Force Matching

[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.bulou at ipcms.unistra.fr 
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 vendredi 17 décembre 2021 à 11:48:33 UTC+1, rajors... at gmail.com a écrit :

> Dear All,
> I am trying to run the cp2k exercise on fitting empirical potential for 
> water molecule using Force Fitting. However, I get a 'Program received 
> signal SIGSEGV: Segmentation fault - invalid memory reference" error. The 
> details of my system and simulation are as follows:
>
> 1. Version - cp2k 2.6.2
> 2. Input files - attached
> 3. Output - 
> Program received signal SIGSEGV: Segmentation fault - invalid memory 
> reference.
>
> Backtrace for this error:
> #0  0x7F8BC0B7CE08
> #1  0x7F8BC0B7BF90
> #2  0x7F8BC02AD4BF
> #3  0xD08D8C
> #4  0x42D9F9
> #5  0x4316B5
> #6  0x42AD3B
> #7  0x42A47C
> #8  0x7F8BC029883F
> #9  0x42A4D8
> #10  0xFFFFFFFFFFFFFFFF
> Segmentation fault (core dumped)
>
> 4. Hardware - Intel(R) Xeon(R) CPU E5-2680 v3 @ 2.50GHz with 24 CPUs and 2 
> threads per core (Architecture : x86_64), 32GB RAM and Ubuntu 16.04LTS
>
> My knowledge of FORTRAN is not good. Any suggestions to get over this 
> error will be very helpful.
>
>

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