segmentation fault for vasp 6.3.2 in running process

Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.

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suojiang_zhang1
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Joined: Tue Nov 19, 2019 4:15 am

segmentation fault for vasp 6.3.2 in running process

#1 Post by suojiang_zhang1 » Wed Sep 28, 2022 1:00 am

Dear ,
I am using the vasp6.3.2 for the ML_FF.
Due to the memory limitation, I hope to use the shared memory model. I compiled the version by -Duse_shmem and makefile.include looks like:
CPP_OPTIONS = -DHOST=\"LinuxIFC\" \
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Duse_bse_te \
-Dtbdyn \
-Dfock_dblbuf \
-Duse_shmem

CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)

FC = mpiifort
FCL = mpiifort -mkl=cluster -lstdc++[/size]
the compiling is finished succussfully by intel-2018 compiler.

However, when I running my calculation and only one SCF is stoped
...
DAV: 17 -0.836674146553E+03 0.12198E-04 -0.12920E-03 928 0.535E-02 0.639E-02
DAV: 18 -0.836674125056E+03 0.21498E-04 -0.79180E-05 656 0.141E-02
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
vasp_std 0000000001C90BFD Unknown Unknown Unknown
libpthread-2.17.s 0000003F71A0F130 Unknown Unknown Unknown
vasp_std 0000000000C10D67 Unknown Unknown Unknown
vasp_std 0000000001C35203 Unknown Unknown Unknown
vasp_std 000000000040BC3E Unknown Unknown Unknown
libc-2.17.so 0000003D32621B45 __libc_start_main Unknown Unknown
vasp_std 000000000040BB69 Unknown Unknown Unknown

please give me some advices for the vasp 6.3.2.

martin.schlipf
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Posts: 455
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Re: segmentation fault for vasp 6.3.2 in running process

#2 Post by martin.schlipf » Fri Sep 30, 2022 7:31 am

Did you follow the installation instructions?

If so, which makefile.include from the arch directory did you use? What modifications did you do to it?

Did you run the testsuite successfully?

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