Comments (5)
Unfortunately, this is an issue with the latest Intel compiler, the concurrent iteration counters are correctly declared as private, but this clause is simply ignored by the Intel compiler. To fix it the offending code pieces must be rewritten entirely.
Was fixed in xtb
by rewriting the D4 implementation to not use the offending construct anymore, maybe I can just copy it over here.
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This will pop up more often as more people will move to Intel 2019... Would it make sense to report this to Intel as a bug?
If you can copy that part from xtb, then perhaps this is the easiest way to fix this.
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The usual sed -i 's/(none)/(shared)/g' source/dftd4.f90
can be used as workaround or to generate the necessary patches, until I have created a better fix for this.
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This will pop up more often as more people will move to Intel 2019... Would it make sense to report this to Intel as a bug?
Actually, this is an Intel 2020 issue, it works fine with Intel 2019, but they bumped the version from 19.0 to 19.1 for the 2020 release for whatever reason.
This construct is working with 19.0.3.199 20190206 and is failing with 19.1.1.217 20200306: ifort -qopenmp mwe.f90
implicit none
integer :: i, j
integer :: vec(10)
vec(:) = 0
!$omp parallel do default(none) reduction(+:vec) private(i, j)
do i = 1, size(vec)
do concurrent(j = 1:size(vec))
vec(i) = vec(i) + j * j
end do
end do
end
Dropping the concurrency to workaround the issue is straight-forward if not tedious.
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Seems like this change is mentioned in Intel's changelog: https://software.intel.com/content/www/us/en/develop/articles/intel-fortran-compiler-191-for-linux-release-notes-for-intel-parallel-studio-xe-2020.html#changed_comp_behaviour
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Related Issues (20)
- Build fails: meson-python: error: The dftd4 package is split between purelib and platlib: 'purelib/dftd4/__init__.py' and 'platlib/dftd4/_libdftd4.cpython-39.so', a "pure: false" argument may be missing in meson.build. It is recommended to set it in "import('python').find_installation()" HOT 1
- The 3.6.0 release isn't on PYPI HOT 4
- Failed to build VASP 6.2.1 with DFT-D4 3.6.0 using ifort 2023.1.0 HOT 2
- Failed to link targets when building VASP+DFTD4 HOT 5
- Segfault when structure is large HOT 4
- Segfault when above ~700 atoms using ASE HOT 5
- Add r2SCAN-3c and wB97X-3c parameters HOT 3
- Do vasp implementations of DFT-D3 and D4 contain the ATM three-body term? HOT 2
- Non-zero D4 interaction energy in dissociation limit HOT 7
- Spurious forces for PdAg system HOT 3
- Changes from older version of dftd4 HOT 1
- Duplicate `-qopenmp` flag in dftd4.pc file. HOT 4
- Inquiry on Fortran Compiler Version Matching Requirements for Building Vasp with dftd4 Support. HOT 1
- About the `Skipped` testing examples. HOT 1
- About the directory `libdftd4.a.p`. HOT 1
- Applying vdW Dispersion Correction in DFPT Calculations with DFT-D4. HOT 1
- ld is unable to find library during linking process
- D4 dispersion with B97D functional HOT 1
- Energy is changing depending on number of OMP_THREADS HOT 4
- Trouble building using AOCC compilers on AMD EPYC processors (NERSC Perlmutter) HOT 4
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