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Requests for technical support from the VASP group should be posted in the VASP-forum.

MedeA VASP – 01 User ( MedeA core GUI, Job/Task Server, VASP, VASP GUI, LAMMPS GUI, Infomatica, COD & COD GUI ANSYS- Existing academic multiphysics solution (10/100) has been upgraded with following licenses and TECS upto-: (License Server 10.2.60.16). Download Hi-Res Image Download to MS-PowerPoint Cite This: J. B 2015, 119, 40, 4. RETURN TO ISSUE PREV Article NEXT. VASP license prohibits us from distributing the patch files on a public platform like github. If you would like to use VASPsol with VASP versions 5.2.12, 5.3.3 or 5.3.5, please contact Dr. Richard Hennig (rhennigatmse.ufl.edu) or me (km468atcornell.edu) to obtain the required patch file.

• 5Adapting makefile.include
  • 5.6Libraries for linear algebra
  • 5.7Fast-Fourier-Transforms

Requirements

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For the compilation of VASP the following software is mandatory:

• Fortran (at least F2008 compliant), C and C++ compilers.
• An implementation of the Message Passing Interface (MPI).
• Numerical libraries: FFTW, BLAS, LAPACK, and ScaLAPACK.
• When compiling with PGI Compilers&Tool: the QD library (software emulated quadruple precision arithmetic)
• And for the GPU ports (CUDA and OpenACC) of VASP: NVIDIA's CUDA toolkit

N.B: Unfortunately finding a combination of compilers and libraries that actually works turns out to be less straightforward than one might hope!Please have a look at:Jianwei and Martijn?

for combinations of Linux distros, compilers, and libraries that we have used to successfully build VASP.

Build system

The build system of VASP (as of versions >= 5.4.1) has the followingstructure:

root/

Holds the high-level makefile, and several subdirectories.

root/src

Holds the source files of VASP, and a low-level makefile.

root/src/lib

Holds the source of the VASP library (used to be vasp.X.lib), and a low-level makefile.

root/src/parser

Holds the source of the LOCPROJ parser (as of versions >= 5.4.4), and a low-level makefile.

root/src/CUDA

Holds the source of the CUDA-code that will be executed on the GPU by the GPU port of VASP.

root/src/fftlib

Holds the source of the fftlib library that may be used to cache fftw plans.

root/arch

Holds a collection of makefile.include.* files.

root/build

The different versions of VASP, i.e., the standard, gamma-only, non-collinear, and CUDA-GPU versions will be build in separate subdirectories of this directory.

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root/bin

Here make will store the binaries.

root/testsuite

Holds a suite of correctness tests to check your build.

root/tools

Holds several python scripts related to the (optional) use of HDF5 input/output files.

How to make VASP

Copy one of the makefile.include.* files in root/arch to root/makefile.include.Take one that most closely reflects your system (hopefully).For instance, on a linux box with the Intel Composer suite:

In many cases these makefile.include files will have to be adapted to the particulars of your system (see below).

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When you've finished setting up makefile.include, build VASP:

This will build the standard, gamma-only, and non-collinear version of VASP one after the other.Alternatively on may build these versions individually:

To compile the CUDA-GPU port of VASP:

and adapt it to the particulars of your system (see below), followed by:

to built the CUDA-GPU ports of the standard and non-collinear versions, respectively.

N.B.: Unfortunately we do not offer a CUDA-GPU port of the gamma-only version.

After building the vasp_std, vasp_gam, and vasp_ncl executables (e.g. by means of make all), you can test your build by means of:

Running the validation testsuite is described in some detail in: Validation tests.

Archetypical makefile.include files

Typical ways to build VASP (and the corresponding makefile.include files) may be categorized as follows:

MPI: Parallelized using MPI

This is by far the most common case.

OMP: Parallelized using MPI + OpenMP

CUDA: Ported to GPU using CUDA

No longer under active development. Will be replaced by the OpenACC GPU Port.

ACC: Ported to GPU using OpenACC

Still experimental. Will replace the CUDA GPU port in future.

SER: Serial

Just listed for the sake of completeness. Probably hardly used in practice.

N.B.: Where the makefile.include.* files labelled intel, gnu, and pgi are meant for use with the Intel Composer suite, GNU's compilers, and PGI Compilers&Tools, respectively.

Adapting makefile.include

Any makefile.include should contain the following information:

Pre-compiler flags are used to (de)-activate certain code features (e.g. the use of MPI) at compile-time.

The makefile.include files provided above already include all recommended pre-compiler flags.

For more information have a look at the list and description of the commonly used VASP precompiler flags.

Here you specify the compiler and compiler flags you want to use.

This is the most involved part. The following sections are mandatory:

Here you define which FFT library should be used (in most cases fftw).

• The lib and parser libraries.

These libraries need to be build from source (included in the VASP distro). make needs you to specify some variables to be able to do so (this is a bit of a relic that we will get rid of in future).

• Libraries for linear algebra:

In most cases BLAS, LAPACK, and scaLAPACK.

• When compiling with PGI Compilers&Tools: the QD library:

The QD library supplies software emulated quadruple precision data types and arithmetic (the PGI compilers do not offer this natively).

There are a libraries you may optionally link against to extend the functionality of VASP. Some notable examples are:

If you want to build the CUDA-GPU port of VASP (i.e. make gpu gpu_ncl) then there is a whole bunch of additional variables that need to be defined.

Writing a makefile.include file from scratch is not so easy, so we suggest you take one of the files mentioned above as a template and adapt it to suit your needs.

Precompiler variables

CPP_OPTIONS

Specify the precompiler flags:

Take a lead from the makefile.include.* files listed in the previous section, and have a look at the description of the commonly used VASP precompiler flags.

• N.B.I: -DNGZhalf, -DwNGZhalf, -DNGXhalf, -DwNGXhalf are deprecated options.
  Building the standard, gamma-only, or non-collinear version of the code is specified through an additional argument to the make command (see the make section).
• N.B.II: CPP_OPTIONS is only used in this file, where it should be added to CPP (see next item).

CPP

The command to invoke the precompiler you want to use, for instance:

• Using Intel's Fortran precompiler:

• Using cpp:

• N.B.: This variable has to include $(CPP_OPTIONS). If not, CPP_OPTIONS will be ignored!

Compiler variables

The Fortran compiler will be invoked as:

FC

The command to invoke your Fortran compiler (e.g. gfortran, ifort, mpif90, mpiifort, ... ).

FCL

The command that invokes the linker. In most cases:

OFLAG

The general level of optimization (default: OFLAG=-O2).

FFLAGS

Additional compiler flags. To enable debugging, for instance, the following line could be added:

OFLAG_IN

(default: -O2) In the vast majority of makefile.include files this variable is set:

DEBUG

The optimization level with which the main program (main.F) will be compiled, usually:

INCS

Use this variable to specify objects to be included in the sense of:

FREE

Specify the options that your Fortran compiler needs for it to accept free-form source layout, without line-length limitation. For instance:

• Using Intel's Fortran compiler:

• Using gfortran:

Linking against libraries

The linker will be invoked as:

FCL

The command that invokes the linker. In most cases:

• Using the Intel Composer suite (Fortran compiler + MKL libraries), typically:

LLIBS

Specify libraries and/or objects to be linked against, in the usual ways:

Usually one has to specify several numerical libraries (BLAS, LAPACK or scaLAPACK, etc).

For instance using the Intel Composer suite (and compiling with CPP_OPTIONS= .. -DscaLAPACK ..):

For other configurations please take a lead from the makefile.include.* files under root/arch, or the files listed above.

The list of objects

The standard list of objects needed to compile VASP is given by the variable SOURCE in the root/src/.objects file that is part of the distribution.

Objects to be added to this list can be specified in makefile.include by means of:

N.B.: Several objects will have to be added in this manner (see the section on Fast-Fourier-Transforms).

Special rules

The current src/makefile contains a set of recipes to allow for the compilation of objects at different levels of optimization (other than the general level specified by OFLAG).In these recipes the compiler will be invoked as:

where x stands for: 1, 2, 3, or IN.

FFLAGS_x

Default: FFLAGS_x=$(FFLAGS), for x=1, 2, 3, and IN.

OFLAG_x

Default: OFLAG_x=-Ox (for x=1, 2, 3), and OFLAG_IN=-O2

INCS_x

Default: INCS_x=$(INCS), for x=1, 2, 3, and IN.

The objects to be compiled in accordance with these recipes have to be specified by means of the variables:
OBJECTS_O1, OBJECTS_O2, OBJECTS_O3, OBJECTS_IN

Several objects are compiled at -O1 and -O2 by default. These lists of objects are specified in the root/src/.objects file through the variables:
SOURCE_O1, SOURCE_O2, SOURCE_IN

and reflect the special rules as they were present in most of the makefiles of the old build system.

To completely overrule a default setting (for instance for the -O1 special rules) you can use the following construct:

Libraries for linear algebra

To build VASP you need to link against the BLAS, LAPACK, and ScaLAPACK linear algebra libraries.

Some compiler suites (like the Intel Composer suite and PGI Compilers&Tools) pre-package these libraries so you do not have to download and build them yourself.

• Using the Intel Composer suite, linking against the BLAS, LAPACK, and ScaLAPACK libraries that are part of MKL is done as follows:

In case you use Intel's compilers with OpenMPI instead of Intel-MPI replace the BLACS line above by:

• Using PGI Compiler&Tools it is even simpler:

• When you have built BLAS, LAPACK, and ScaLAPACK yourself, you should link against the corresponding shared-objects (lib*.so) as follows:

To link against a static library object (*.a), for instance for ScaLAPACK, is straightforward. Simply replace the SCALAPACK line above by:

Note on LAPACK 3.6.0 and newer

As of LAPACK-3.6.0 the subroutine DGEGV is deprecated and replaced by DGGEV.

Linking against LAPACK-3.6.0 or higher will result in following error message:

To solve this problem add the following pre-compiler flag to your makefile.include file:

Fast-Fourier-Transforms

OBJECTS

Add the objects to be compiled (or linked against) that provide the FFTs (may include static libraries of objects *.a).

Most probably you are building with -DMPI and want use the FFTs from some fftw library (recommended). In that case:

Or possibly you want to use Juergen Furtmueller's FFT implementation (not recommended), in which case:

INCS

In case one compiles using an fftw-library, i.e.,

then INCS can be set include the directory that holds fftw3.f:

(needed because fftw3d.F and fftmpiw.F include fftw3.f).

N.B.: If in the aformentioned case INCS is not set, then fftw3.f has to be present in root/src.

Linking against an fftw library

Common choices are:

• When building with the Intel Composer suite it is best to link against the MKL fftw wrappers of Intel's FFTs:

• To explicitly link against an fftw library (in this case fftw-3.3.4):

• For other configurations please take lead from the makefile.include.arch files under root/arch or look at the makefile.include files listed above.

Special rules for the optimization level of FFT related objects

Based on past experience the optimization level for the compilation of the FFT related objects is set explicitly.This is done as follows:

The lib library

CPP_LIB

The command to invoke the precompiler. In most cases it will suffice to set:

FC_LIB

The command to invoke your Fortran compiler. In most cases:

N.B.: the library can be compiled without MPI support, i.e., when FC=mpif90, FC_LIB may specify a Fortran compiler without MPI support, e.g. FC_LIB=ifort.

FFLAGS_LIB

Fortran compiler flags, including a specification of the level of optimization. In most cases:

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FREE_LIB

Specify the options that your Fortran compiler needs for it to accept free-form source layout, without line-length limitation. In most cases it will suffise to set:

CC_LIB

The command to invoke your C compiler (e.g. gcc, icc, ..).

N.B.: the library can be compiled without MPI support.

CFLAGS_LIB

C compiler flags, including a specification of the level of optimization. In most cases:

OBJECTS_LIB

List of 'non-standard' objects to be added to the library. In most cases:

When compiling VASP with -Duse_shmem, one has to add getshmem.o as well, i.e., add the following line:

The parser library

CXX_PARS

The command to invoke your C++ compiler (e.g. g++, icpc, ..).

The parser needs to be linked against a C++ Standard-library.If this is not already part of the definition of FCL it can be added to LLIBS.When using the Intel Composer suite this would amount to:

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The QD library

Unlike Intel and GNU, PGI’s compilers do not natively support quadruple precision arithmetic.To build VASP with PGI Compilers&Tools you need to download and compile the QD library (that supplies software emulated quadruple precision data types and arithmetic) and add the following lines to your makefile.include:

For the interface to Wannier90 (optional)

To include the interface to Wannier90(-DVASP2WANNIER90 or -DVASP2WANNIER90v2),one needs to specify:

And one needs to download Wannier90 and compile libwannier.a.

For libbeef (optional)

In case one wants to compile VASP with the BEEF van-der-Waals functionals (-Dlibbeef),one needs to add:

And one needs to download and compile libbeef, of course.

For the CUDA-GPU port

CUDA_ROOT

Location of CUDA toolkit install. For example:

CUDA_LIB

CUDA toolkit libraries to link to. Typically:

NVCC

Location of CUDA compiler and flags. Typically:

OBJECTS_GPU

Add the objects to be compiled (or linked againts) that provide the FFTs (may include static libraries of objects *.a). For FFTW:

GENCODE_ARCH

CUDA compiler options to generate code for your particular GPU architecture.

For Kepler:

For Maxwell:

Multiple `-gencode` statements can be compiled to create cross-platform executables.

For details see the NVIDIA nvcc documentation.

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MPI_INC

Path to MPI include files so the CUDA compiler can find them. For example:

These can often be found with mpicc --show.

CPP_GPU

Preprocessor options for GPU compilation.

Always include:

• -DCUDA_GPU

Build cross-platform sources for GPU

• -DRPROMU_CPROJ_OVERLAP

Overlap communication and computation in RPROJ_MU.

• -UscaLAPACK

Do not use ScaLAPACK

• -Ufock_dblbuf

Do not use the new Hartree-Fock routines

Optional:

• -DUSE_PINNED_MEMORY

Use pinned memory for transfer buffers

• -DCUFFT_MIN=N

Intercept any FFT calls of size greater than N³ and evaluate on GPU.

Experimental:

• -DUSE_MAGMA

Use MAGMA for LAPACK-like calls on the GPU.

So typically:

MAGMA_ROOT

If using the experimental MAGMA support, path to MAGMA (>=1.6). Typically:

Validation

As of VASP.6.1.0 each distribution contains a suite of validation tests.

Related Sections

Toolchains,Precompiler flags,GPU port of VASP,Validation tests

Simulation Methods and Validation
Session chair:	Descalle, Marie-Anne,(Lawrence Livermore National Laboratory (LLNL), Livermore, USA); Brown, David, A.(Brookhaven National Laboratory, National Nuclear Data Center, Upton, USA)
Shortcut:	N-12
Date:	Tuesday, 29 October, 2019, 1:40 PM
Room:	Charter 3
Session type:	NSS Session

Recent simulation R&D and validation tests

Contents

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1:40 PM	N-12-01	Atomic Data in EXFOR(#1101) B. Pritychenko1, D. A. Brown1 1 Brookhaven National Laboratory, National Nuclear Data Center, Upton, New York, United States of America Content The EXchange FORmat (EXFOR) experimental nuclear reaction database provides access to the wealth of low- and intermediate-energy nuclear reaction physics data. This resource is based on numerical data sets and bibliographical information of 22,615 experiments since the beginning of nuclear science. The principles of the computer database organization, its extended contents and recent data developments are described. New plans for the atomic data compilation, storage, and dissemination are presented. Keywords: atomic data, compilations, nuclear reaction data, nuclear databases
1:58 PM	N-12-02	Photoelectric cross sections: validation tests of recent calculation methods(#1783) M. G. Pia1, T. Basaglia2, M. C. Han3, P. Saracco1 1 INFN - Istituto Nazionale di Fisica Nucleare, Sezione di Genova, Genova, Italy 2 CERN, Geneva, Switzerland 3 Yonsei University, Seoul, Republic of Korea Content Several evolutions have recently occurred, concerning photoionization cross sections, which affect the simulation of the photoelectric effect in Monte Carlo codes: revised atomic binding energies, included in the last version of the Evaluated Atomic Data Library released in ENDF/B, affect the position of absorption edges; a detailed formulation of the theory of the photoeffect has become available in a form that is suitable for precise computations; new parameterizations similar to the empirical Biggs-Lighthill formulation have been released in Geant4. These evolutions motivate additional validation tests, which complement those published in 2016. The new cross section formulations are compared with a large set of experimental data collected from the literature, using rigorous statistical methods. A further stage of categorical data analysis determines the state of the art of photoelectric cross section calculations among the various available options. These results provide guidance to the maintainers and the users of Monte Carlo codes to optimize the accuracy of the simulation of experimental scenarios involving photon interactions. Keywords: Cross section, Photoionization, Monte Carlo Simulation, photons
2:16 PM	N-12-03	Ionization Density-Dependent Scintillation Pulse Shape and Proportionality for Single Decay-Component LaBr3:Ce: Modelling with Transport and Rate Equations(#2705) J. Cang1, M. Zeng1, Y. Li1, X. Zheng1, Y. Gan1, Y. Liu1 1 Tsinghua University, Beijing, China Content Pulse shape discrimination (PSD) is usually achieved using the different fast and slow decay components of inorganic scintillators, such as BaF2, CsI:Tl, etc. However, LaBr3:Ce is considered to not possess different components but has been proved to have the capability of discriminating gamma and alpha events using fast digitizers at room temperature. The physical mechanism of such PSD capability of LaBr3:Ce was still unclear. A model of excitation transport and interaction in a particle track is established to explain such small pulse shape differences in LaBr3:Ce result from different excitation densities. This model takes into account processes of hot and thermalized carrier diffusion, electric-field transport, energy transfer, nonlinear quenching, and radiative recombination. In particular, besides the nonlinear quenching of self-trapped excitons (STE), the nonlinear quenching of excited rare earth ions, Ce, is confirmed herein for the first time to contribute observable ionization α/γ pulse shape differences. With one parameter set, the model reproduces multiple observables of LaBr3:Ce scintillation response, including the ionization density-dependent pulse shape differences, the proportionality response of electrons and quenching factor of alpha particles. Moreover, the model also provides insight on the competition processes of excitations in the track, which can also explain the corelation between proportionality (energy resolution) response and Ce concentration and forecast the generality of ionization density-dependent pulse shape differences in other fast inorganic scintillators, such as LYSO and CeBr3. Keywords: LaBr3:Ce scintillator, Dynamic Model, Scintillation Mechanism, Pulse Shape Discrimination
2:34 PM	N-12-04	Modelling Photocathode Performance using Density Functional Theory(#2709) J. O. Williams1, J. S. Lapington1, R. Campion2, C. T. Foxon2 1 University of Leicester, Space Research Centre, Department of Physics and Astronomy, Leicester, United Kingdom 2 University of Nottingham, School of Physics and Astronomy, Nottingham, Germany Content The structure and composition of a crystalline material can strongly affect electronic properties such as the electron affinity and the work function. By tailoring the properties of the material, it is possible to optimise materials as a photocathode for a wide range of applications, including defence, security and remote sensing. The application of molecular beam epitaxy to photocathode deposition allows much improved control over photocathode composition and structure compared to traditional manufacturing methods. We describe the application of density functional theory (DFT) to model photocathode performance and present results from simulations of photocathode materials. DFT modelling was carried out using MEDEA-VASP DFT simulation software, and included preliminary investigations using DFT on different orthorhombic and cubic crystal structure alloys to develop techniques to model changes in stoichiometry and evaluate change to electron affinity; a crucial parameter for high performance photocathodes. VASP simulations are presented and compared to experimental results obtained using specially constructed test cells. The performance of polycrystalline materials with different stoichiometry and layer geometry are evaluated using DFT with experimentally obtained material parameters, and compared with experimental results. Keywords: photocathode, density functional theory, modelling, quantum efficiency
2:52 PM	N-12-05	Monte Carlo Modeling of Electron Multiplication in Amorphous Silicon Based Microchannel Plates(#2712) J. Löffler1, J. Thomet1, C. Ballif1, N. Wyrsch1 1 Ecole Polytechnique Fédérale de Lausanne (EPFL), Photovoltaics and Thin-Film Electronics Laboratory, Institute of Microengineering (IMT), Neuchâtel, Neuchâtel, Switzerland Content Amorphous silicon based microchannel plates are being developed to overcome performance limits of conventional microchannel plates. They offer a new flexibility and ease of fabrication. A comprehensive AMCP model is being developed to analyze the behavior of AMCPs. It includes Monte Carlo simulation of secondary electron emission distribution as a function of energy and angles and finite element analysis multiphysics software to compute electron trajectories. The paper presents the results of Monte Carlo simulations of secondary emission functions in silicon and the high secondary emissive material Al2O3 and we discuss the gain and potential performance as a function of geometry of such devices. The validity of the Eberhardt’s model for the analysis of AMCPs is also addressed. Keywords: Radiation Detectors, Microchannel Plate, Secondary Electron Emission, Monte Carlo Methods
3:10 PM	N-12-06	GEANT4 simulation of electron energy deposition: recent evolutions in validation tests(#1333) M. G. Pia1, T. Basaglia2, M. C. Han3, G. Hoff4, E. Ronchieri5, P. Saracco1 1 INFN - Istituto Nazionale di Fisica Nucleare, Sezione di Genova, Genova, Italy 2 CERN, CERN, Geneva, Switzerland 3 Yonsei University, Seoul, Republic of Korea 4 University and INFN Cagliari, Cagliari, Italy 5 INFN CNAF, Bologna, Italy Content Accurate simulation of the energy deposited by electrons in matters is an essential requirement of general-purpose Monte Carlo codes, due to its importance in a wide variety of experimental applications in diverse fields, from fundamental physics to instrumentation R&D, dosimetry and other applied physics areas. A set of experimental measurements, specifically performed at the Sandia Laboratory approximately four decades ago as benchmarks for Monte Carlo simulation of electron energy deposition, still represents the most authoritative reference for the validation of the simulation of this observable. Geant4 capability of reproducing the experimental Sandia data was quantitatively documented for previous Geant4 versions: 8.1 and 9.1 to 9.6. Statistical analysis of the simulated and experimental data distributions highlighted differences in compatibility with experiment across the various physics configurations and Geant4 versions used in the simulation, not always fulfilling the expectation of improvement in the evolution of Geant4 version releases. Preliminary investigations concerning Geant4 versions 10.0 to 10.4 hinted to some improvements in the compatibility between simulation and experiment. This presentation will document a thorough validation test of the simulation of electron energy deposition based on Geant4 versions 10.0 to 10.5 by means of rigorous statistical inference methods. The impact of the results on experimental applications will be discussed. Keywords: Monte Carlo simulation, electron, validation, dosimetry