About NVT, I got an error.

[guangsheng_liu1]

Hi,

Below is my error information.

"RSPHER: internal ERROR: 25 -37 4 -37"


"
Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
"

"
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 13 with PID 272948 on node exp-1-19 exited on signal 11 (Segmentation fault).
"
Thanks,
Guangsheng

[fabien_tran1]

Hi,

Please, upload a zip file that contains the input files and OUTCAR. Provide us also the information about the compiler and the setting of the parallel calculation.

[guangsheng_liu1]

The VASP is compiled by the technician of XSEDE, I don't know the setting exactly.

[guangsheng_liu1]

Hi,

I thought the vasp complied by
gcc/9.2.0
openmpi/3.1.6.

Attached file including the input files, and job script.

[fabien_tran1]

We would need also the POSCAR file to try ourself.

[guangsheng_liu1]

attached is my structure.

[fabien_tran1]

Hi,

I could reproduce the problem. It could be due to a bad initial structure for starting the MD. The suggestion is to get a more reasonable starting geometry for the MD by performing a (partial) geometry relaxation (no MD but just a standard relaxation) of your system consisting of let's say at least 5-10 steps. Then, use the CONTCAR file as POSCAR for starting the MD. Let's see if this help.