Issues with VASP 6.5.1 tests
Posted: Wed Sep 24, 2025 7:35 pm
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:
Code: Select all
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:
Code: Select all
$ 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)