Error Runnnig Machine Learning Froce Fields, exit code 9

[burakgurlek]

Hi,

I am trying to run a machine learning force field simulation for a supercell, but VASP gives a error with exit code 9. Would someone have an idea to fix? Here is the few lines from the error file (You can find whole file in the attachment as it is big)

Code: Select all

*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000c053f00 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000c2389e0 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000c2c3bc0 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000dd864e0 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000cc188a0 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000c2a1bc0 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000dcc17a0 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000db5e5a0 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000d32b740 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000cfba100 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000da81ce0 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000d811340 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000cd38110 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000d0b75c0 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000dbae070 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000dd8bb60 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000cd30600 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000c78d530 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000c43d300 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000d57be20 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000c3348d0 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000d9d2120 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000dda9210 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000c48cc40 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000d0477c0 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000dc9ae20 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000d6a3620 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000ccd4f80 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000c64c2c0 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000cf3b5a0 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000d4df0f0 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000cfd3e30 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000ce97950 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000cb64e30 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000dda9690 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000d9fe760 ***
*** Error in `/cobra/u/system/soft/SLE_12/packages/skylake/vasp/intel_21.7.1-2021.7.1-impi_2021.7-2021.7.1/6.4.1/bin/vasp_std': free(): invalid next size (normal): 0x000000000caad350 ***
======= Backtrace: =========
======= Backtrace: =========
/lib64/libc.so.6(+0x7731f)[0x2b2ba252531f]
/lib64/libc.so.6(+0x7c796)[0x2b2ba252a796]

Burak

[ferenc_karsai]

I see that your POSCAR has the same problem as in this example:
forum/viewtopic.php?f=4&t=18943

The machine learning can't handle multiple atom groups with the same label, although VASP can. Unfortunately there is no error message with a proper exit when the same label is encountered for different types in the same structure. We will put it into the next update for VASP.

So one solution for your problems is to rename the labels in the POSCAR from:
C H C H C H C H
to
C1 H1 C2 H2 C3 H3 C4 H4

If you don't want them to be distinguishable groups then just put the same types after each other, change the number of atoms accordingly and reduce to "C H".

[burakgurlek]

Thanks for the answer. It is resolved