Toolchains: Difference between revisions

From VASP Wiki
VisualWikitext
No edit summary
Line 14: Line 14:
|-
|-
| intel-oneapi-compilers-2022.0.1 || intel-oneapi-mpi-2021.5.0 || colspan="4" | intel-oneapi-mkl-2022.0.1 || - || hdf5-1.13.0 || wannier90-3.1.0
| intel-oneapi-compilers-2022.0.1 || intel-oneapi-mpi-2021.5.0 || colspan="4" | intel-oneapi-mkl-2022.0.1 || - || hdf5-1.13.0 || wannier90-3.1.0
| Centos 8.3<br />Intel Broadwell
| -
| -
|-
|-
Line 21: Line 22:
| hdf5-1.10.7
| hdf5-1.10.7
| wannier90-3.1.0
| wannier90-3.1.0
| -
| Centos 8.3<br />Intel Broadwell
| -
| -
|-
|-
| gcc-11.2.0 || openmpi-4.1.2 || colspan="3" | intel-oneapi-mkl-2022.0.1 || netlib-scalapack-2.1.0 || - || hdf5-1.13.0 || wannier90-3.1.0<br />libxc-5.2.2
| gcc-11.2.0 || openmpi-4.1.2 || colspan="3" | intel-oneapi-mkl-2022.0.1 || netlib-scalapack-2.1.0 || - || hdf5-1.13.0 || wannier90-3.1.0<br />libxc-5.2.2
| -
| Centos 8.3<br />Intel Broadwell
| -
| -
|-
|-
| gcc-11.2.0 || openmpi-4.1.2 || fftw-3.3.10 || colspan="2" | openblas-0.3.18 || netlib-scalapack-2.1.0 || - || hdf5-1.13.0 || wannier90-3.1.0<br />libxc-5.2.2
| gcc-11.2.0 || openmpi-4.1.2 || fftw-3.3.10 || colspan="2" | openblas-0.3.18 || netlib-scalapack-2.1.0 || - || hdf5-1.13.0 || wannier90-3.1.0<br />libxc-5.2.2
| -
| Centos 8.3<br />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<br />libxc-5.2.2
| 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<br />libxc-5.2.2
| On AMD CPUs<br />(Zen3)
| Centos 8.3<br />AMD Zen3
| -
| -
|-
|-
Line 44: Line 45:
| hdf5-1.10.7
| hdf5-1.10.7
| wannier90-3.1.0
| wannier90-3.1.0
| -
| Centos 8.3<br />Intel Broadwell
| style="background-color:#f5d9da;" | Memory-leak<ref name="ompi-bug-1"/>
| style="background-color:#f5d9da;" | Memory-leak<ref name="ompi-bug-1"/>
|-
|-
Line 54: Line 55:
| hdf5-1.10.7
| hdf5-1.10.7
| wannier90-3.1.0
| wannier90-3.1.0
| -
| Centos 8.3<br />Intel Broadwell
| style="background-color:#f5d9da;" | Memory-leak<ref name="ompi-bug-1"/>
| style="background-color:#f5d9da;" | Memory-leak<ref name="ompi-bug-1"/>
|-
|-
| 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
| On NVIDIA GPUs<br />(P100 & V100)
| Centos 8.3<br />NVIDIA GPUs<br />(P100 & V100)
| -
| -
|-
|-
Line 68: Line 69:
| hdf5-1.10.7
| hdf5-1.10.7
| wannier90-3.1.0
| wannier90-3.1.0
| On NVIDIA GPUs<br />(P100 & V100)
| Centos 8.3<br />NVIDIA GPUs<br />(P100 & V100)
| style="background-color:#f5d9da;" | Memory-leak<ref name="ompi-bug-1"/>
| style="background-color:#f5d9da;" | Memory-leak<ref name="ompi-bug-1"/>
|-
|-
Line 78: Line 79:
| hdf5-1.10.7
| hdf5-1.10.7
| wannier90-3.1.0
| wannier90-3.1.0
| -
| Centos 8.3<br />Intel Broadwell
| style="background-color:#f5d9da;" | Memory-leak<ref name="ompi-bug-1"/>
| style="background-color:#f5d9da;" | Memory-leak<ref name="ompi-bug-1"/>
|-
|-
Line 89: Line 90:
| hdf5-1.10.7
| hdf5-1.10.7
| wannier90-3.1.0
| wannier90-3.1.0
| -
| Centos 8.3<br />Intel Broadwell
| style="background-color:#f5d9da;" | Memory-leak<ref name="ompi-bug-1"/>
| style="background-color:#f5d9da;" | Memory-leak<ref name="ompi-bug-1"/>
|-
|-
Line 97: Line 98:
|-
|-
| nec-3.4.0 || nmpi-2.18.0 || colspan="3" | nlc-2.3.0 || netlib-scalapack-2.2.0 || - || - || wannier90-3.1.0  
| nec-3.4.0 || nmpi-2.18.0 || colspan="3" | nlc-2.3.0 || netlib-scalapack-2.2.0 || - || - || wannier90-3.1.0  
| NEC SX-Aurora TSUBASA<br />vector engine
| Centos 8.3<br />NEC SX-Aurora TSUBASA<br />vector engine
| -
| -
<!-- these toolchains were used to build the code, but not to regularly run the test suite  
<!-- these toolchains were used to build the code, but not to regularly run the test suite  

Revision as of 14:29, 6 April 2022

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[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[1]
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) 		-
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[1]
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[1]
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[1]
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 		-
  1. ↑ a b c d e 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.


Related Sections

Installing VASP.6.X.X, Precompiler flags, OpenACC GPU port of VASP, Validation tests

Contents

Retrieved from "https://www.vasp.at/wiki/index.php?title=Toolchains&oldid=15278"