Memory corruption error while running fitfc

Alloy Theoretic Automated Toolkit (ATAT)
1

Hello,

I am trying to fit the force constants for a HfO2 slab. My perturbation calculations progressed fine.
However, when I try to fit the force constants using: 'fitfc -f -er=8.5 -fr=4.25, I get the following error message:

Performing least square fit…
Problem size= 12960 x 45
Done
Creating Force constants…
Done
Performing normal modes calculations
kmesh= 6 5 2
*** Error in `fitfc’: double free or corruption (out): 0x00000000008f60a0 ***
Aborted (core dumped)

Could you please provide some directions as to where I may be going wrong?

Thank you,
Anjana

2

I’ve never seen this error. Please send me a tar file with all relevant files. Please omit large vasp output (typically all files in uppercase).

3

hello Anjana
have you solved this problem ? i also met the same recommendation. if you have solved it, can you please tell me the method how to remove this error?
Thank you very much
waiting your reply !

sincerely
yasmina

4

Hello, Prof. avdw,
I have the same problem. showing "vol_2
p+0.1_12_0
Generating Fitting matrices
1/576
Performing least square fit…
Problem size= 576 x 0
Done
Creating Force constants…
Done
Performing normal modes calculations
kmesh= 3 4 2
*** glibc detected *** fitfc: double free or corruption (out): 0x00000000022df830 ***
======= Backtrace: =========
/lib64/libc.so.6[0x3093e75f3e]
/lib64/libc.so.6[0x3093e78dd0]
fitfc[0x4152ca]
/lib64/libc.so.6(__libc_start_main+0xfd)[0x3093e1ed1d]
fitfc[0x4027a9]
======= Memory map: ========"
Have you solved the problem with the last user?
Can you help me to check the reason of the come out of this warning?

5

The problem size "12960 x 45" is very strange - very rectangular. Not enough springs to connect all atoms, perhaps?

6

Dear Dr. van de Walle,

I am facing the same problem. I am working on FCC systems with 108 atoms. The configuration that I am trying to get the force constant values has 106 Ni atoms and 2 Cr atoms in it. The error I am getting for the fitfc -f -fr=3.5 is this:

Performing least square fit…
Problem size= 209952 x 3945
Done
Creating Force constants…
Done
Performing normal modes calculations
kmesh= 2 5 1
double free or corruption (out)
Aborted (core dumped)

For generating the perturbed folders, I used this command:

fitfc -er=7 -ns=1 -ms=0 -dr=0.1 -nrr

I highly appreciate your help with this issue.

Sincerely,
Ali

7

Dear Anjana,

I had a same problem (double free or corruption) in atat_50.
Try older version of atat.
I have not tried all the version, but fitfc -f works in atat_10.

Thank you,
Woongrak Son.

8

Hello, I also meet same problem, my solved method is decrease the value of “-frnn”.
First my -frnn=1.5, then have same error. I try to decrease the value to 1.2, It successful run.

9

Yes, changing the force constant range helps. If it’s too large the fitting matrices may get too large (out of mem) or singular.
-sfc=2 or 1 can help reduce such and debug (although more approximate).
You can see a summary of the fitted force constants with grep svsl vol_0/fc.out