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Toolchains: Difference between revisions

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| wannier90-3.1.0
| wannier90-3.1.0
| Rock Linux 8.8<br />NVIDIA GPUs<br />(A30)
| Rock Linux 8.8<br />NVIDIA GPUs<br />(A30)
| <span style=background:#f5d9da>[[Known_issues#KnownIssue32|not working with python plugins]]</span>
| <span style=background:var(--vred-bg)>[[Known_issues#KnownIssue32|known issue 32: not working with python plugins]]</span>
|-
|-
| style="background-color:#f5d9da;" | aocc-4.0.0
| style="background-color:var(--vred-bg);" | aocc-4.0.0
| openmpi-4.1.3
| openmpi-4.1.3
| amdfftw-4.0
| amdfftw-4.0
Line 224: Line 224:
| wannier90-3.1.0<br />libxc-5.2.2
| wannier90-3.1.0<br />libxc-5.2.2
| On AMD CPUs<br />(Zen3)
| On AMD CPUs<br />(Zen3)
| <span style=background:#f5d9da>[[Known_issues#KnownIssue11|Reduce optimization level]]</span>
| <span style=background:var(--vred-bg)>[[Known_issues#KnownIssue11|known issue 11: Reduce optimization level]]</span>
|-
|-
| nec-5.0.1
| nec-5.0.1
Line 277: Line 277:
| -
| -
|-
|-
| style="background-color:#f5d9da;" | aocc-4.0.0
| style="background-color:var(--vred-bg);" | aocc-4.0.0
| openmpi-4.1.4
| openmpi-4.1.4
| amdfftw-4.0
| amdfftw-4.0
Line 287: Line 287:
| wannier90-3.1.0<br />libxc-5.2.2
| wannier90-3.1.0<br />libxc-5.2.2
| On AMD CPUs<br />(Zen3)
| On AMD CPUs<br />(Zen3)
| <span style=background:#f5d9da>[[Known_issues#KnownIssue11|Reduce optimization level]]</span>
| <span style=background:var(--vred-bg)>[[Known_issues#KnownIssue11|known issue 11: Reduce optimization level]]</span>
|-
|-
| nec-5.0.2
| nec-5.0.2
Line 340: Line 340:
|-
|-
| gcc-9.3.0
| gcc-9.3.0
| style="background-color:#f5d9da;" | openmpi-4.0.5
| style="background-color:var(--vred-bg);" | openmpi-4.0.5
| fftw-3.3.8
| fftw-3.3.8
| colspan="2" | openblas-0.3.10
| colspan="2" | openblas-0.3.10
Line 348: Line 348:
| wannier90-3.1.0
| wannier90-3.1.0
| Centos 8.3<br />Intel Broadwell
| Centos 8.3<br />Intel Broadwell
| <span style=background:#f5d9da>Memory-leak<ref name="ompi-bug-1"/></span>
| <span style=background:var(--vred-bg)>Memory-leak<ref name="ompi-bug-1"/></span>
|-
|-
| gcc-7.5.0
| gcc-7.5.0
| style="background-color:#f5d9da;" | openmpi-4.0.5
| style="background-color:var(--vred-bg);" | openmpi-4.0.5
| colspan="3" | intel-mkl-2020.2.254
| colspan="3" | intel-mkl-2020.2.254
| netlib-scalapack-2.1.0
| netlib-scalapack-2.1.0
Line 358: Line 358:
| wannier90-3.1.0
| wannier90-3.1.0
| Centos 8.3<br />Intel Broadwell
| Centos 8.3<br />Intel Broadwell
| <span style=background:#f5d9da>Memory-leak<ref name="ompi-bug-1"/></span>
| <span style=background:var(--vred-bg)>Memory-leak<ref name="ompi-bug-1"/></span>
|-
|-
| nvhpc-22.2<br />(OpenACC) || openmpi-4.1.2 || colspan="3" | intel-oneapi-mkl-2022.0.1 || netlib-scalapack-2.1.0 || nvhpc-22.2<br />(cuda-11.0) || hdf5-1.13.0 || wannier90-3.1.0
| nvhpc-22.2<br />(OpenACC) || openmpi-4.1.2 || colspan="3" | intel-oneapi-mkl-2022.0.1 || netlib-scalapack-2.1.0 || nvhpc-22.2<br />(cuda-11.0) || hdf5-1.13.0 || wannier90-3.1.0
Line 365: Line 365:
|-
|-
| nvhpc-21.2<br />(OpenACC)
| nvhpc-21.2<br />(OpenACC)
| style="background-color:#f5d9da;" | openmpi-4.0.5</br />(CUDA-aware)
| style="background-color:var(--vred-bg);" | openmpi-4.0.5</br />(CUDA-aware)
| colspan="3" | intel-mkl-2020.2.254
| colspan="3" | intel-mkl-2020.2.254
| netlib-scalapack-2.1.0
| netlib-scalapack-2.1.0
Line 372: Line 372:
| wannier90-3.1.0
| wannier90-3.1.0
| Centos 8.3<br />NVIDIA GPUs<br />(P100 & V100)
| Centos 8.3<br />NVIDIA GPUs<br />(P100 & V100)
| <span style=background:#f5d9da>Memory-leak<ref name="ompi-bug-1"/></span>
| <span style=background:var(--vred-bg)>Memory-leak<ref name="ompi-bug-1"/></span>
|-
|-
| nvhpc-21.2
| nvhpc-21.2
| style="background-color:#f5d9da;" | openmpi-4.0.5
| style="background-color:var(--vred-bg);" | openmpi-4.0.5
| colspan="3" | intel-mkl-2020.2.254
| colspan="3" | intel-mkl-2020.2.254
| netlib-scalapack-2.1.0
| netlib-scalapack-2.1.0
Line 382: Line 382:
| wannier90-3.1.0
| wannier90-3.1.0
| Centos 8.3<br />Intel Broadwell
| Centos 8.3<br />Intel Broadwell
| <span style=background:#f5d9da>Memory-leak<ref name="ompi-bug-1"/></span>
| <span style=background:var(--vred-bg)>Memory-leak<ref name="ompi-bug-1"/></span>
|-
|-
| nvhpc-21.2
| nvhpc-21.2
| style="background-color:#f5d9da;" | openmpi-4.0.5
| style="background-color:var(--vred-bg);" | openmpi-4.0.5
| fftw-3.3.8
| fftw-3.3.8
| colspan="2" | openblas-0.3.10
| colspan="2" | openblas-0.3.10
Line 393: Line 393:
| wannier90-3.1.0
| wannier90-3.1.0
| Centos 8.3<br />Intel Broadwell
| Centos 8.3<br />Intel Broadwell
| <span style=background:#f5d9da>Memory-leak<ref name="ompi-bug-1"/></span>
| <span style=background:var(--vred-bg)>Memory-leak<ref name="ompi-bug-1"/></span>
|-
|-
| aocc-3.2.0 || openmpi-4.1.2 || amdfftw-3.1 || amdblis-3.1 || amdlibflame-3.1 || amdscalapack-3.1 || - || hdf5-1.13.0 || wannier90-3.1.0<br />libxc-5.2.2
| aocc-3.2.0 || openmpi-4.1.2 || amdfftw-3.1 || amdblis-3.1 || amdlibflame-3.1 || amdscalapack-3.1 || - || hdf5-1.13.0 || wannier90-3.1.0<br />libxc-5.2.2
Line 438: Line 438:
|-
|-
| gcc-9.3.0
| gcc-9.3.0
| style="background-color:#f5d9da;" | openmpi-4.0.5
| style="background-color:var(--vred-bg);" | openmpi-4.0.5
| fftw-3.3.8
| fftw-3.3.8
| colspan="2" | openblas-0.3.10
| colspan="2" | openblas-0.3.10
Line 446: Line 446:
| wannier90-3.1.0
| wannier90-3.1.0
| Centos 8.3<br />Intel Broadwell
| Centos 8.3<br />Intel Broadwell
| <span style=background:#f5d9da>Memory-leak<ref name="ompi-bug-1"/></span><br />VASP >= 6.2.0<ref name="gcc-beyond-7-support"/>
| <span style=background:var(--vred-bg)>Memory-leak<ref name="ompi-bug-1"/></span><br />VASP >= 6.2.0<ref name="gcc-beyond-7-support"/>
|-
|-
| gcc-7.5.0
| gcc-7.5.0
| style="background-color:#f5d9da;" | openmpi-4.0.5
| style="background-color:var(--vred-bg);" | openmpi-4.0.5
| colspan="3" | intel-mkl-2020.2.254
| colspan="3" | intel-mkl-2020.2.254
| netlib-scalapack-2.1.0
| netlib-scalapack-2.1.0
Line 456: Line 456:
| wannier90-3.1.0
| wannier90-3.1.0
| Centos 8.3<br />Intel Broadwell
| Centos 8.3<br />Intel Broadwell
| <span style=background:#f5d9da>Memory-leak<ref name="ompi-bug-1"/></span>
| <span style=background:var(--vred-bg)>Memory-leak<ref name="ompi-bug-1"/></span>
|-
|-
| nvhpc-21.2<br />(OpenACC)
| nvhpc-21.2<br />(OpenACC)
| style="background-color:#f5d9da;" | openmpi-4.0.5</br />(CUDA-aware)
| style="background-color:var(--vred-bg);" | openmpi-4.0.5</br />(CUDA-aware)
| colspan="3" | intel-mkl-2020.2.254
| colspan="3" | intel-mkl-2020.2.254
| netlib-scalapack-2.1.0
| netlib-scalapack-2.1.0
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| wannier90-3.1.0
| wannier90-3.1.0
| Centos 8.3<br />NVIDIA GPUs<br />(P100 & V100)
| Centos 8.3<br />NVIDIA GPUs<br />(P100 & V100)
| <span style=background:#f5d9da>Memory-leak<ref name="ompi-bug-1"/></span>
| <span style=background:var(--vred-bg)>Memory-leak<ref name="ompi-bug-1"/></span>
|-
|-
| nvhpc-21.2
| nvhpc-21.2
| style="background-color:#f5d9da;" | openmpi-4.0.5
| style="background-color:var(--vred-bg);" | openmpi-4.0.5
| colspan="3" | intel-mkl-2020.2.254
| colspan="3" | intel-mkl-2020.2.254
| netlib-scalapack-2.1.0
| netlib-scalapack-2.1.0
Line 476: Line 476:
| wannier90-3.1.0
| wannier90-3.1.0
| Centos 8.3<br />Intel Broadwell
| Centos 8.3<br />Intel Broadwell
| <span style=background:#f5d9da>Memory-leak<ref name="ompi-bug-1"/></span>
| <span style=background:var(--vred-bg)>Memory-leak<ref name="ompi-bug-1"/></span>
|-
|-
| nvhpc-21.2
| nvhpc-21.2
| style="background-color:#f5d9da;" | openmpi-4.0.5
| style="background-color:var(--vred-bg);" | openmpi-4.0.5
| fftw-3.3.8
| fftw-3.3.8
| colspan="2" | openblas-0.3.10
| colspan="2" | openblas-0.3.10
Line 487: Line 487:
| wannier90-3.1.0
| wannier90-3.1.0
| Centos 8.3<br />Intel Broadwell
| Centos 8.3<br />Intel Broadwell
| <span style=background:#f5d9da>Memory-leak<ref name="ompi-bug-1"/></span>
| <span style=background:var(--vred-bg)>Memory-leak<ref name="ompi-bug-1"/></span>
|}
|}


Latest revision as of 10:55, 26 June 2026

Below we list the toolchains (compilers + assorted libraries) that we have used to build and test VASP in our nightly tests during the development. Starting from VASP.6.3.0, the toolchains are listed separately for each version of VASP.

  • These lists of toolchains are not comprehensive. They show what we have employed on a regular basis. Other/newer versions of the compilers and libraries than those listed below will, in all probability, work just as well (or better).
Tip: We encourage using up-to-date versions of compilers and libraries since they are continuously improved and bugs are identified and fixed.
  • Also for older versions of VASP, we recommend using up-to-date versions of compilers and libraries. In most cases, this will not be a problem. Except in some cases, VASP code was adjusted, e.g., to accommodate changes in the behavior of a compiler. This happens when compilers became more strict and do not accept certain code constructs used in older VASP versions. Here are a few known examples:
    • Compilation with GCC > 7.X.X is only possible as of VASP.6.2.0 .[1]
    • Compilation with GCC > 14.2.X is currently (as of VASP.6.5.1) not possible since it dropped legacy code support in C and Fortran formatted strings. This can be worked around by adding the compiler flag -std=legacy

VASP.6.6.0

Compilers MPI FFT BLAS LAPACK ScaLAPACK OpenMP CUDA HDF5 Other Remarks Known issues
aocc-5.0.0 openmpi-5.0.6 amdfftw-5.0 amdblis-5.0 amdlibflame-5.0 amdscalapack-5.0 both - hdf5-1.14.5 wannier90-3.1.0
libxc-7.0.0 		Rocky Linux 8.8
AMD CPUs 		-
cce/19.0.0 cray-mpich/8.1.32 cray-fftw cray-libsci/25.03.0 yes rocm-6.4.3 - - SLES 15 SP5
AMD GPUs (MI210,MI250,MI300)
OpenMP offload 		-
gcc-11.2.0 openmpi-4.1.2 fftw-3.3.10 openblas-0.3.18 netlib-scalapack-2.1.0 both - hdf5-1.13.0 wannier90-3.1.0
libxc-5.2.2 		Rocky Linux 8.8 -
gcc-11.2.0 openmpi-4.1.2 amdfftw-3.1 amdblis-3.1 amdlibflame-3.1 amdscalapack-3.1 both - hdf5-1.13.0 wannier90-3.1.0
libxc-5.2.2 		Rocky Linux 8.8
AMD CPUs 		-
gcc-12.3.0 openmpi-4.1.6 intel-oneapi-mkl-2023.2.0 netlib-scalapack-2.2.0 yes - hdf5-1.14.0 wannier90-3.1.0
libxc-5.2.3 		Rocky Linux 8.8 -
intel-compilers-2022.0.1 openmpi-4.1.2 intel-oneapi-mkl-2022.0.1 netlib-scalapack-2.1.0 yes - hdf5-1.13.0 wannier90-3.1.0
libxc-5.2.2 		Rocky Linux 8.8 -
intel-oneapi-compilers-2024.0.2 intel-oneapi-mpi-2021.10.0 intel-oneapi-mkl-2023.2.0 both - hdf5-1.14.0 wannier90-3.1.0
libxc-5.2.3 		Rocky Linux 8.8 -
intel-oneapi-compilers-2025.3.2 intel-oneapi-mpi-2021.17.2 intel-oneapi-mkl-2025.3.1 yes - hdf5-1.14.5 wannier90-3.1.0 Rocky Linux 9.4
Intel GPU (PVC)
OpenMP offload 		-
nec-5.0.1 nmpi-2.25.0 nlc-3.0.0 netlib-scalapack-2.2.0 no - - wannier90-3.1.0 Rocky Linux 8.8
NEC SX-Aurora TSUBASA
vector engine 		VASP >= 6.3.0[2]
nvhpc-25.1
(OpenACC) 		openmpi-4.1.7
(CUDA-aware) 		intel-oneapi-mkl-2025.0.1 netlib-scalapack-2.2.0 yes cuda-12.6 hdf5-1.14.3 wannier90-3.1.0 Rocky Linux 8.8
NVIDIA GPUs
(A30) 		-


VASP.6.5.1

Compilers MPI FFT BLAS LAPACK ScaLAPACK OpenMP CUDA HDF5 Other Remarks Known issues
intel-oneapi-compilers-2024.0.2 intel-oneapi-mpi-2021.10.0 intel-oneapi-mkl-2023.2.0 both - hdf5-1.14.0 wannier90-3.1.0
libxc-5.2.3 		Rocky Linux 8.8 -
gcc-11.2.0 openmpi-4.1.2 fftw-3.3.10 openblas/0.3.18 netlib-scalapack-2.1.0 yes - hdf5-1.13.0 wannier90-3.1.0
libxc-5.2.2 		Rocky Linux 8.8 -
gcc-11.2.0 openmpi-4.1.2 amdfftw/3.1 amdblis/3.1 amdlibflame/3.1 amdscalapack/3.1 yes - hdf5-1.13.0 wannier90-3.1.0
libxc-5.2.3 		Rocky Linux 8.8 -
gcc-12.3.0 openmpi-4.1.6 intel-oneapi-mkl-2023.2.0 netlib-scalapack-2.2.0 yes - hdf5-1.14.0 wannier90-3.1.0
libxc-5.2.3 		Rocky Linux 8.8 -
nvhpc-23.7
(OpenACC) 		openmpi-4.1.6
(CUDA-aware) 		intel-oneapi-mkl-2023.2.0 netlib-scalapack-2.2.0 yes cuda-11.8 hdf5-1.14.0 wannier90-3.1.0 Rock Linux 8.8
NVIDIA GPUs
(A30) 		known issue 32: not working with python plugins
aocc-4.0.0 openmpi-4.1.3 amdfftw-4.0 amdblis-4.0 amdlibflame-4.0 amdscalapack-4.0 yes - hdf5-1.13.0 wannier90-3.1.0
libxc-5.2.2 		On AMD CPUs
(Zen3) 		known issue 11: Reduce optimization level
nec-5.0.1 nmpi-2.25.0 nlc-3.0.0 netlib-scalapack-2.2.0 no - - wannier90-3.1.0 Rocky Linux 8.8
NEC SX-Aurora TSUBASA
vector engine 		VASP >= 6.3.0[2]

VASP.6.4.3

Compilers MPI FFT BLAS LAPACK ScaLAPACK CUDA HDF5 Other Remarks Known issues
intel-oneapi-compilers-2024.0.2 intel-oneapi-mpi-2021.10.0 intel-oneapi-mkl-2023.2.0 both - hdf5-1.14.0 wannier90-3.1.0
libxc-5.2.3 		Rocky Linux 8.8 -
gcc-12.3.0 openmpi-4.1.6 intel-oneapi-mkl-2023.2.0 netlib-scalapack-2.2.0 - hdf5-1.14.0 wannier90-3.1.0
libxc-5.2.3 		Rocky Linux 8.8 -
nvhpc-23.7
(OpenACC) 		openmpi-4.1.6
(CUDA-aware) 		intel-oneapi-mkl-2023.2.0 netlib-scalapack-2.2.0 cuda-11.8 hdf5-1.14.0 wannier90-3.1.0 Rock Linux 8.8
NVIDIA GPUs
(A30) 		-
aocc-4.0.0 openmpi-4.1.4 amdfftw-4.0 amdblis-4.0 amdlibflame-4.0 amdscalapack-4.0 - hdf5-1.13.0 wannier90-3.1.0
libxc-5.2.2 		On AMD CPUs
(Zen3) 		known issue 11: Reduce optimization level
nec-5.0.2 nmpi-2.25.0 nlc-3.0.0 netlib-scalapack-2.2.0 - - wannier90-3.1.0 Rocky Linux 8.8
NEC SX-Aurora TSUBASA
vector engine 		VASP >= 6.3.0[2]

VASP.6.3.0

Compilers MPI FFT BLAS LAPACK ScaLAPACK CUDA HDF5 Other Remarks Known issues
intel-oneapi-compilers-2022.0.1 intel-oneapi-mpi-2021.5.0 intel-oneapi-mkl-2022.0.1 - hdf5-1.13.0 wannier90-3.1.0 Centos 8.3
Intel Broadwell 		-
intel-parallel-studio-xe-2021.4.0 netlib-scalapack-2.1.0 - hdf5-1.10.7 wannier90-3.1.0 Centos 8.3
Intel Broadwell 		-
gcc-11.2.0 openmpi-4.1.2 intel-oneapi-mkl-2022.0.1 netlib-scalapack-2.1.0 - hdf5-1.13.0 wannier90-3.1.0
libxc-5.2.2 		Centos 8.3
Intel Broadwell 		-
gcc-11.2.0 openmpi-4.1.2 fftw-3.3.10 openblas-0.3.18 netlib-scalapack-2.1.0 - hdf5-1.13.0 wannier90-3.1.0
libxc-5.2.2 		Centos 8.3
Intel Broadwell 		-
gcc-11.2.0 openmpi-4.1.2 amdfftw-3.1 amdblis-3.1 amdlibflame-3.1 amdscalapack-3.1 - hdf5-1.13.0 wannier90-3.1.0
libxc-5.2.2 		Centos 8.3
AMD Zen3 		-
gcc-9.3.0 openmpi-4.0.5 fftw-3.3.8 openblas-0.3.10 netlib-scalapack-2.1.0 - hdf5-1.10.7 wannier90-3.1.0 Centos 8.3
Intel Broadwell 		Memory-leak[3]
gcc-7.5.0 openmpi-4.0.5 intel-mkl-2020.2.254 netlib-scalapack-2.1.0 - hdf5-1.10.7 wannier90-3.1.0 Centos 8.3
Intel Broadwell 		Memory-leak[3]
nvhpc-22.2
(OpenACC)		 openmpi-4.1.2 intel-oneapi-mkl-2022.0.1 netlib-scalapack-2.1.0 nvhpc-22.2
(cuda-11.0)		 hdf5-1.13.0 wannier90-3.1.0 Centos 8.3
NVIDIA GPUs
(P100 & V100) 		OpenACC
+
OpenMP[4]
nvhpc-21.2
(OpenACC) 		openmpi-4.0.5
(CUDA-aware) 		intel-mkl-2020.2.254 netlib-scalapack-2.1.0 nvhpc-21.2
(cuda-11.0) 		hdf5-1.10.7 wannier90-3.1.0 Centos 8.3
NVIDIA GPUs
(P100 & V100) 		Memory-leak[3]
nvhpc-21.2 openmpi-4.0.5 intel-mkl-2020.2.254 netlib-scalapack-2.1.0 - hdf5-1.10.7 wannier90-3.1.0 Centos 8.3
Intel Broadwell 		Memory-leak[3]
nvhpc-21.2 openmpi-4.0.5 fftw-3.3.8 openblas-0.3.10 netlib-scalapack-2.1.0 - hdf5-1.10.7 wannier90-3.1.0 Centos 8.3
Intel Broadwell 		Memory-leak[3]
aocc-3.2.0 openmpi-4.1.2 amdfftw-3.1 amdblis-3.1 amdlibflame-3.1 amdscalapack-3.1 - hdf5-1.13.0 wannier90-3.1.0
libxc-5.2.2 		On AMD CPUs
(Zen3) 		-
nec-3.4.0 nmpi-2.18.0 nlc-2.3.0 netlib-scalapack-2.2.0 - - wannier90-3.1.0 Centos 8.3
NEC SX-Aurora TSUBASA
vector engine 		VASP >= 6.3.0[2]

Older versions of VASP.6

Compilers MPI FFT BLAS LAPACK ScaLAPACK CUDA HDF5 Other Remarks Known issues
intel-parallel-studio-xe-2021.1.1 netlib-scalapack-2.1.0 - hdf5-1.10.7 wannier90-3.1.0 Centos 8.3
Intel Broadwell 		-
gcc-9.3.0 openmpi-4.0.5 fftw-3.3.8 openblas-0.3.10 netlib-scalapack-2.1.0 - hdf5-1.10.7 wannier90-3.1.0 Centos 8.3
Intel Broadwell 		Memory-leak[3]
VASP >= 6.2.0[1]
gcc-7.5.0 openmpi-4.0.5 intel-mkl-2020.2.254 netlib-scalapack-2.1.0 - hdf5-1.10.7 wannier90-3.1.0 Centos 8.3
Intel Broadwell 		Memory-leak[3]
nvhpc-21.2
(OpenACC) 		openmpi-4.0.5
(CUDA-aware) 		intel-mkl-2020.2.254 netlib-scalapack-2.1.0 nvhpc-21.2
(cuda-11.0) 		hdf5-1.10.7 wannier90-3.1.0 Centos 8.3
NVIDIA GPUs
(P100 & V100) 		Memory-leak[3]
nvhpc-21.2 openmpi-4.0.5 intel-mkl-2020.2.254 netlib-scalapack-2.1.0 - hdf5-1.10.7 wannier90-3.1.0 Centos 8.3
Intel Broadwell 		Memory-leak[3]
nvhpc-21.2 openmpi-4.0.5 fftw-3.3.8 openblas-0.3.10 netlib-scalapack-2.1.0 - hdf5-1.10.7 wannier90-3.1.0 Centos 8.3
Intel Broadwell 		Memory-leak[3]

Footnotes and references

  1. ↑ a b Support for GCC > 7.X.X was added with VASP.6.2.0. Do not use GCC-8.X.X compilers: the way we use the CONTIGUOUS construct in VASP is broken when using these compilers.
  2. ↑ a b c d The NEC SX-Aurora TSUBASA vector engine is supported as of VASP.6.3.0.
  3. ↑ a b c d e f g h i j A bug in OpenMPI versions 4.0.4-4.1.1 causes a memory leak in some ScaLAPACK calls. This mainly affects long molecular-dynamics runs. This issue is fixed as of openmpi-4.1.2.
  4. ↑ The NVIDIA HPC-SDK versions 22.1 and 22.2 have a serious bug that prohibits the execution of the OpenACC GPU port of VASP in conjunction with OpenMP-threading. When using these compiler versions you should compile the OpenACC GPU port of VASP without OpenMP-support. This bug is fixed as of NVIDIA HPC-SDK version 22.3.

Related articles

Installing VASP.6.X.X, makefile.include, Compiler options, Precompiler options, Linking to libraries, GPU ports of VASP, Validation tests, Known issues, Personal computer installation

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