Issues with VASP 6.5.1 tests

[pmoreira]

Dear VASP Support Team,

I compiled VASP 6.5.1 (std, gam, ncl) using the makefile.include.intel provided on the VASP website (without modifications). The compilation itself finished successfully without any errors. The toolchains and libraries used are listed at the end of this email.

However, when running the test suite (make test), several errors occurred. For your reference, I have compressed both the testsuite.log and the corresponding makefile.include into the archive makefile_testsuite.tar, which is attached to this message.

Could you please help me diagnose and resolve these errors?

Thank you very much for your support.
I look forward to your reply.

Best regards,
Pedro

Toolchains:

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mpif90 --version
GNU Fortran (GCC) 8.5.0 20210514 (Red Hat 8.5.0-18)
icx --version
Intel(R) oneAPI DPC++/C++ Compiler 2022.0.0 (2022.0.0.20211123)
Target: x86_64-unknown-linux-gnu
icpx --version
Intel(R) oneAPI DPC++/C++ Compiler 2022.0.0 (2022.0.0.20211123)
Target: x86_64-unknown-linux-gnu

Libraries used:

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$ ldd vasp_std 
	linux-vdso.so.1 (0x00007fffb6d10000)
	/usr/local/lib/libsnoopy.so (0x00007fa1423ca000)
	libmkl_intel_lp64.so.2 => /scratch/opt/intel/oneapi/2022/mkl/2022.0.2/lib/intel64/libmkl_intel_lp64.so.2 (0x00007fa14152a000)
	libmkl_sequential.so.2 => /scratch/opt/intel/oneapi/2022/mkl/2022.0.2/lib/intel64/libmkl_sequential.so.2 (0x00007fa13fb10000)
	libmkl_core.so.2 => /scratch/opt/intel/oneapi/2022/mkl/2022.0.2/lib/intel64/libmkl_core.so.2 (0x00007fa13b75b000)
	libstdc++.so.6 => /lib64/libstdc++.so.6 (0x00007fa13b3c6000)
	libmkl_scalapack_lp64.so.2 => /scratch/opt/intel/oneapi/2022/mkl/2022.0.2/lib/intel64/libmkl_scalapack_lp64.so.2 (0x00007fa13ac99000)
	libmkl_blacs_intelmpi_lp64.so.2 => /scratch/opt/intel/oneapi/2022/mkl/2022.0.2/lib/intel64/libmkl_blacs_intelmpi_lp64.so.2 (0x00007fa1427ab000)
	libmpifort.so.12 => /scratch/opt/intel/oneapi/2022/mpi/2021.5.1//lib/libmpifort.so.12 (0x00007fa13a8e5000)
	libmpi.so.12 => /scratch/opt/intel/oneapi/2022/mpi/2021.5.1//lib/release/libmpi.so.12 (0x00007fa1390b0000)
	libdl.so.2 => /lib64/libdl.so.2 (0x00007fa138eac000)
	librt.so.1 => /lib64/librt.so.1 (0x00007fa138ca4000)
	libpthread.so.0 => /lib64/libpthread.so.0 (0x00007fa138a84000)
	libm.so.6 => /lib64/libm.so.6 (0x00007fa138702000)
	libc.so.6 => /lib64/libc.so.6 (0x00007fa13833d000)
	/lib64/ld-linux-x86-64.so.2 (0x00007fa1425d7000)
	libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007fa138125000)
$ ldd vasp_ncl
	linux-vdso.so.1 (0x00007ffe50fe5000)
	/usr/local/lib/libsnoopy.so (0x00007f286ed3c000)
	libmkl_intel_lp64.so.2 => /scratch/opt/intel/oneapi/2022/mkl/2022.0.2/lib/intel64/libmkl_intel_lp64.so.2 (0x00007f286de9c000)
	libmkl_sequential.so.2 => /scratch/opt/intel/oneapi/2022/mkl/2022.0.2/lib/intel64/libmkl_sequential.so.2 (0x00007f286c482000)
	libmkl_core.so.2 => /scratch/opt/intel/oneapi/2022/mkl/2022.0.2/lib/intel64/libmkl_core.so.2 (0x00007f28680cd000)
	libstdc++.so.6 => /lib64/libstdc++.so.6 (0x00007f2867d38000)
	libmkl_scalapack_lp64.so.2 => /scratch/opt/intel/oneapi/2022/mkl/2022.0.2/lib/intel64/libmkl_scalapack_lp64.so.2 (0x00007f286760b000)
	libmkl_blacs_intelmpi_lp64.so.2 => /scratch/opt/intel/oneapi/2022/mkl/2022.0.2/lib/intel64/libmkl_blacs_intelmpi_lp64.so.2 (0x00007f286f11d000)
	libmpifort.so.12 => /scratch/opt/intel/oneapi/2022/mpi/2021.5.1//lib/libmpifort.so.12 (0x00007f2867257000)
	libmpi.so.12 => /scratch/opt/intel/oneapi/2022/mpi/2021.5.1//lib/release/libmpi.so.12 (0x00007f2865a22000)
	libdl.so.2 => /lib64/libdl.so.2 (0x00007f286581e000)
	librt.so.1 => /lib64/librt.so.1 (0x00007f2865616000)
	libpthread.so.0 => /lib64/libpthread.so.0 (0x00007f28653f6000)
	libm.so.6 => /lib64/libm.so.6 (0x00007f2865074000)
	libc.so.6 => /lib64/libc.so.6 (0x00007f2864caf000)
	/lib64/ld-linux-x86-64.so.2 (0x00007f286ef49000)
	libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007f2864a97000)
$ ldd vasp_gam
	linux-vdso.so.1 (0x00007ffeefdb5000)
	/usr/local/lib/libsnoopy.so (0x00007f9129ba7000)
	libmkl_intel_lp64.so.2 => /scratch/opt/intel/oneapi/2022/mkl/2022.0.2/lib/intel64/libmkl_intel_lp64.so.2 (0x00007f9128d07000)
	libmkl_sequential.so.2 => /scratch/opt/intel/oneapi/2022/mkl/2022.0.2/lib/intel64/libmkl_sequential.so.2 (0x00007f91272ed000)
	libmkl_core.so.2 => /scratch/opt/intel/oneapi/2022/mkl/2022.0.2/lib/intel64/libmkl_core.so.2 (0x00007f9122f38000)
	libstdc++.so.6 => /lib64/libstdc++.so.6 (0x00007f9122ba3000)
	libmkl_scalapack_lp64.so.2 => /scratch/opt/intel/oneapi/2022/mkl/2022.0.2/lib/intel64/libmkl_scalapack_lp64.so.2 (0x00007f9122476000)
	libmkl_blacs_intelmpi_lp64.so.2 => /scratch/opt/intel/oneapi/2022/mkl/2022.0.2/lib/intel64/libmkl_blacs_intelmpi_lp64.so.2 (0x00007f9129f88000)
	libmpifort.so.12 => /scratch/opt/intel/oneapi/2022/mpi/2021.5.1//lib/libmpifort.so.12 (0x00007f91220c2000)
	libmpi.so.12 => /scratch/opt/intel/oneapi/2022/mpi/2021.5.1//lib/release/libmpi.so.12 (0x00007f912088d000)
	libdl.so.2 => /lib64/libdl.so.2 (0x00007f9120689000)
	librt.so.1 => /lib64/librt.so.1 (0x00007f9120481000)
	libpthread.so.0 => /lib64/libpthread.so.0 (0x00007f9120261000)
	libm.so.6 => /lib64/libm.so.6 (0x00007f911fedf000)
	libc.so.6 => /lib64/libc.so.6 (0x00007f911fb1a000)
	/lib64/ld-linux-x86-64.so.2 (0x00007f9129db4000)
	libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007f911f902000)

[pmoreira]

Dear,

I did a new compilation in another partition. The general information is the same of the previous message, but there are a new testsuite.log which is which is attached to this message.

Best regards,
Pedro

[alexey.tal]

Dear Pedro,

Thank you for your question.

I noticed that the the tests that failed are the ones that require more memory (bulk_InP_SOC_G0W0_sym, bulk_InP_SOC_PBE0_sym_RPR etc.). Issues like that could be related to the stack size. Could you try running the following command before the running the tests or including it in your .bashrc file?

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ulimit -s unlimited

Best wishes,
Alexey

[pmoreira]

I did it and worked well. Thank you.