Segmentation Error In Validation Test on Vasp6.3.2

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sawantk
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Segmentation Error In Validation Test on Vasp6.3.2

#1 Post by sawantk » Thu Sep 22, 2022 3:42 am

Hello,

I recently installed Vasp6.3.2 using intel/19.0.3.199 and impi/2019.3.199. PFA the makefile.include

The following tests failed, please check the output file manually:
bulk_InP_SOC_DFT_ISYM=2 bulk_InP_SOC_DFT_ISYM=2_RPR bulk_InP_SOC_DFT_ISYM=3 bulk_InP_SOC_DFT_ISYM=3_RPR bulk_InP_SOC_G0W0_sym bulk_InP_SOC_G0W0_sym_RPR bulk_InP_SOC_PBE0_nosym bulk_InP_SOC_PBE0_sym bulk_InP_SOC_PBE0_sym_RPR NiOsLDAU=2_x NiOsLDAU=2_x_RPR NiOsLDAU=2_y NiOsLDAU=2_y_RPR NiOsLDAU=2_z NiOsLDAU=2_z_RPR

All the failed tests have segmentation fault error.

I checked that ulimit -s is set to unlimited.

Please let me know if I missed anything. Any help will be appreciated.

Thank you,
Kaustubh
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ferenc_karsai
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Re: Segmentation Error In Validation Test on Vasp6.3.2

#2 Post by ferenc_karsai » Mon Sep 26, 2022 8:57 am

It could be a lot of things and it's like fishing in the dark.

But let's first rule out the most common problems:

1) Scalapack: try to compile with and without -DscaLAPACK and run the testsuite
2) Shared memory MPI: compile with and without -Duse_shmem and run the testsuite

sawantk
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Re: Segmentation Error In Validation Test on Vasp6.3.2

#3 Post by sawantk » Tue Sep 27, 2022 4:26 am

Thank you for the help. I was able to resolve the issue by changing the executable. I had to add "--mpi=pmi2" tag which turns out is important for Intel impi.

export VASP_TESTSUITE_EXE_NCL="srun -n 4 --mpi=pmi2 /root/bin/vasp_ncl"

Thank you and regards,
Kaustubh Sawant

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