About NVT, I got an error.

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guangsheng_liu1
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About NVT, I got an error.

#1 Post by guangsheng_liu1 » Sun Jun 26, 2022 6:19 am

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
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Re: About NVT, I got an error.

#2 Post by fabien_tran1 » Sun Jun 26, 2022 7:04 am

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
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Re: About NVT, I got an error.

#3 Post by guangsheng_liu1 » Sun Jun 26, 2022 4:32 pm

The VASP is compiled by the technician of XSEDE, I don't know the setting exactly.
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guangsheng_liu1
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Re: About NVT, I got an error.

#4 Post by guangsheng_liu1 » Sun Jun 26, 2022 4:39 pm

Hi,

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

Attached file including the input files, and job script.
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fabien_tran1
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Re: About NVT, I got an error.

#5 Post by fabien_tran1 » Mon Jun 27, 2022 12:01 pm

We would need also the POSCAR file to try ourself.

guangsheng_liu1
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Re: About NVT, I got an error.

#6 Post by guangsheng_liu1 » Mon Jun 27, 2022 3:02 pm

attached is my structure.
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fabien_tran1
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Re: About NVT, I got an error.

#7 Post by fabien_tran1 » Mon Jul 04, 2022 1:55 pm

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.

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