vaspstd is standard version of vasp vaspncl is for non-collinear calculations for instance to perform fully non-collinear magnetic structure calculations or to include spin-orbit interactions in. This will change the names automatically. This version (may be earlier version also) has three different executables.
VASP 5.4.4 PATCH PATCH
Just place it in the same directory as where the VASP sources reside ( src) and apply the patch by typing: The patch was created for VASP 5.3.5, but works fine for VASP 5.4.1. The way we are going to do that, is by applying a patch to this file. The way to resolve this error, is by changing the names. When compiling, I encountered the same error as for VASP 5.3.5 relating to the us.f90.Įrror: 'setdij' of module 'us', imported at (1), is also the name of the current program unit OBJECTS_O1 += fft3dfurth.o fftw3d.o fftmpi.o fftmpiw.o chi.o
OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o \ SCALAPACK = -L$(LIBDIR) -lscalapack-openmpi $(BLACS) DMPI_BLOCK=8000 -DscaLAPACK -Duse_collective \ĬPP = gcc -E -P -C $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)įREE = -ffree-form -ffree-line-length-noneīLACS = -L$(LIBDIR) -lblacs-openmpi -lblacsCinit-openmpi For my Linux Debian system, I have used the following directives:ĬPP_OPTIONS= -DMPI -DHOST=\"IFC91_ompi\" -DIFC \ You need to tweak some directives in the Makefile to point the compiler to the right libraries and header files. For more strong interlayer interaction, you should use the scan+rvv10 method (VASP 5.4.4 or more recent version): METAGGA SCAN LASPH T ADDGRID T LUSEVDW T BPARAM 15. Here, I assume we are going to use the GNU compiler, so you need to copy the makefile for gfortran:Ĭp -v arch/_gfortran makefile.include These changes should be transparent, and will not require changes to your workflow. As part of this update, the software dependencies will be updated to Intel MPI and MKL 2019 and GCC 8.2.0. You need to copy the makefile corresponding to your build architecture. The HPC installations of VASP 5.4.4 (accessible from the vasp/5.4.4 module) will be updated on May 8th to address an issue with the VASPsol implicit solvation model.
Step 2: Extracting the VASP source tarballĮxtract the VASP sources and go to the root directory of the VASP package.
VASP 5.4.4 PATCH INSTALL
Sudo apt-get install build-essential libopenmpi-dev libfftw3-dev libblas-dev liblapack-dev libscalapack-mpi-dev libblacs-mpi-dev Bugfix: patch 1 for vasp.5.4.4.18Apr17 Fixes a bug in the stress term when using the SCAN functional in certain pathological cases. If you are interested in compiling VASP 5.3.5 using the old procedure, have a look at this tutorial. Personally, I believe they have done a marvelous job and the new compilation system will make compiling VASP significantly easier.įor installing VASP 4.6.38, you can refer to my previous blogpost. The developers of VASP have completely remade the compilation procedure.
VASP 5.4.4 PATCH HOW TO
This tutorial will explain how to install VASP 5.4.1 on a Linux Debian system. Bugfix: patch 1 for vasp.5.4.4.18Apr17 Dear All, This patch (patch.5.2018) for vasp.5.4.4.18Apr17-6-g9f103f2a35 addresses several bugs that were found and fixed: Fixes a bug in the stress term when using the SCAN functional in certain pathological cases.