Toolchains: Difference between revisions

Revision as of 17:04, 22 January 2021

VASP depends on several software libraries that have to be installed on the system and compatible with each other. This can sometimes be challenging, so that we provide a list of four compatible toolchains that have been used successfully for building and validating VASP 6.1.0 on Ubuntu Server 18.04.

Apart from a C and FORTRAN compiler, the parallel versions "vasp_std, vasp_gam, vasp_ncl" depend on four libraries:

FFTW
LAPACK
MPI library
ScaLAPACK

The CUDA port of VASP does not depend on ScaLAPACK, however, a compatible CUDA toolkit is required.

The following toolchains have been tested successfully on Ubuntu Server 18.04.

Intel Parallel Studio 2018.4.057 (contains all required libraries)
Intel Parallel Studio 2020.0.166 (contains all required libraries)

PGI (contains LAPACK, OpenMPI and ScaLAPACK)
- PGI 19.10
- gcc and gfortran 7.3.0
- QD 2.3.17 (quadruple precision software library)
- FFTW 3.3.6 compiled with gcc 7.3.0

GNU

GNU + MKL
- gcc and gfortran 7.3.0
- MKL 2020.0.166 (for FFTW and LAPACK)
- OpenMPI 4.0.1
- ScaLAPACK 2.1.0

The CUDA ports "vasp_gpu, vasp_gpu_ncl" have been successfully build and validated with following toolchains:

PGI (contains LAPACK, OpenMPI)
- PGI 19.10
- QD 2.3.17 (quadruple precision software library)
- CUDA 10.0
- FFTW 3.3.6 compiled with gcc 7.3.0

Intel (contains LAPACK and FFTW)

GNU

Selected Makefiles

Related Sections

Installing VASP.6.X.X, Precompiler flags, CUDA-C GPU port of VASP, Validation tests

Contents

@@ Line 1: / Line 1: @@
-Apart from a C and FORTRAN compiler, the parallel versions of VASP "vasp_std, vasp_gam, vasp_ncl" depend on four additional libraries:
+VASP depends on several software libraries that have to be installed on the system and compatible with each other.
+This can sometimes be challenging, so that we provide a list of four compatible toolchains that have been used successfully for building and validating VASP 6.1.0 on [https://wiki.ubuntu.com/BionicBeaver/ReleaseNotes/18.04 Ubuntu Server 18.04].
+Apart from a C and FORTRAN compiler, the parallel versions "vasp_std, vasp_gam, vasp_ncl" depend on four libraries:
 * [http://www.fftw.org/ FFTW]
@@ Line 6: / Line 9: @@
 * [http://www.netlib.org/scalapack/ ScaLAPACK]
-To compile VASP successfully, all versions of the chosen toolchain must be compatible with each other.
+The CUDA port of VASP does not depend on ScaLAPACK, however, a compatible [https://developer.nvidia.com/cuda-downloads CUDA] toolkit is required.
-This can sometimes be challenging, so that we provide a list of four compatible toolchains that have been used successfully for building and validating VASP 6.1.0 on [https://wiki.ubuntu.com/BionicBeaver/ReleaseNotes/18.04 Ubuntu Server 18.04].
+The following toolchains have been tested successfully on Ubuntu Server 18.04.
-* Intel
+* [https://software.intel.com/en-us/parallel-studio-xe/choose-download Intel Parallel Studio 2018.4.057] (contains all required libraries)
-** [https://software.intel.com/en-us/parallel-studio-xe/choose-download Intel Parallel Studio 2020.0.166] (includes all libraries)
+* [https://software.intel.com/en-us/parallel-studio-xe/choose-download Intel Parallel Studio 2020.0.166] (contains all required libraries)
 * PGI (contains LAPACK, OpenMPI and ScaLAPACK)
 ** [https://www.pgroup.com/index.htm PGI 19.10]
+** [https://gcc.gnu.org/fortran/ gcc and gfortran 7.3.0]
 ** [https://www.davidhbailey.com/dhbsoftware/ QD 2.3.17 ] (quadruple precision software library)
 ** [http://www.fftw.org/ FFTW 3.3.6] compiled with gcc 7.3.0
@@ Line 24: / Line 29: @@
 ** [http://www.netlib.org/scalapack/ ScaLAPACK 2.1.0]
-The CUDA ports "vasp_gpu, vasp_gpu_ncl" have been successfully build with following toolchains:
+* GNU + MKL
+** [https://gcc.gnu.org/fortran/ gcc and gfortran 7.3.0]
+** [https://software.intel.com/en-us/mkl/choose-download/linux MKL 2020.0.166] (for FFTW and LAPACK)
+** [https://www.open-mpi.org/software/ompi/v4.0/ OpenMPI 4.0.1]
+** [http://www.netlib.org/scalapack/ ScaLAPACK 2.1.0]
+The CUDA ports "vasp_gpu, vasp_gpu_ncl" have been successfully build and validated with following toolchains:
 * PGI (contains LAPACK, OpenMPI)
@@ Line 49: / Line 60: @@
 *[[A Fedora based installation of VASP]]
 *[[A CentOS based installation of VASP]]
 *[[Linking gfortran with Intel MKL]]
 == Related Sections ==
-[[Installing VASP]],
+[[Installing VASP.6.X.X]],
 [[Precompiler flags]],
-[[GPU port of VASP]],
+[[CUDA-C GPU port of VASP]],
 [[Validation tests]]
@@ Line 61: / Line 71: @@
 [[The_VASP_Manual|Contents]]
-[[Category:VASP]][[Category:Installation]][[Category:Performance]][[Category:GPU]]
+[[Category:VASP]][[Category:Installation]][[Category:Performance]][[Category:GPU]][[Category:VASP6]]