Comments (3)
awvwgk
commented on June 15, 2024
I think it is missing the openmp library in the linkline. I will check this.
from dftd4.
awvwgk
commented on June 15, 2024
I can confirm that dftd4 fails when compiled with GCC v9.1.0 and MKL v19.0.3 (9fc8114), but it works fine together with LAPACK/BLAS and openBLAS. Also with OpenMP disabled everything runs fine.
from dftd4.
mkrompiec
commented on June 15, 2024
In the end, this was the "winning" sequence, with GCC 8 and free Intel redistributable libraries (so Intel Parallel Studio is not actually required!):
module load gcc-8.3.0
export FC=gfortran
export CC=gcc
source /path/intel/ifort_redist/bin/compilervars.sh intel64
source /path/MKL/bin/compilervars.sh -arch intel64 -platform linux
meson setup build
ninja -C build
from dftd4.
Related Issues (20)
- Build fails: meson-python: error: The dftd4 package is split between purelib and platlib: 'purelib/dftd4/__init__.py' and 'platlib/dftd4/_libdftd4.cpython-39.so', a "pure: false" argument may be missing in meson.build. It is recommended to set it in "import('python').find_installation()" HOT 1
- The 3.6.0 release isn't on PYPI HOT 4
- Failed to build VASP 6.2.1 with DFT-D4 3.6.0 using ifort 2023.1.0 HOT 2
- Failed to link targets when building VASP+DFTD4 HOT 5
- Segfault when structure is large HOT 4
- Segfault when above ~700 atoms using ASE HOT 5
- Add r2SCAN-3c and wB97X-3c parameters HOT 3
- Do vasp implementations of DFT-D3 and D4 contain the ATM three-body term? HOT 2
- Non-zero D4 interaction energy in dissociation limit HOT 7
- Spurious forces for PdAg system HOT 3
- Changes from older version of dftd4 HOT 1
- Duplicate `-qopenmp` flag in dftd4.pc file. HOT 4
- Inquiry on Fortran Compiler Version Matching Requirements for Building Vasp with dftd4 Support. HOT 1
- About the `Skipped` testing examples. HOT 1
- About the directory `libdftd4.a.p`. HOT 1
- Applying vdW Dispersion Correction in DFPT Calculations with DFT-D4. HOT 1
- ld is unable to find library during linking process
- D4 dispersion with B97D functional HOT 1
- Energy is changing depending on number of OMP_THREADS HOT 4
- Trouble building using AOCC compilers on AMD EPYC processors (NERSC Perlmutter) HOT 4
Recommend Projects
-
React
A declarative, efficient, and flexible JavaScript library for building user interfaces.
-
Vue.js
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
-
Typescript
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
-
TensorFlow
An Open Source Machine Learning Framework for Everyone
-
Django
The Web framework for perfectionists with deadlines.
-
Laravel
A PHP framework for web artisans
-
D3
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
-
Recommend Topics
-
javascript
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
-
web
Some thing interesting about web. New door for the world.
-
server
A server is a program made to process requests and deliver data to clients.
-
Machine learning
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
-
Visualization
Some thing interesting about visualization, use data art
-
Game
Some thing interesting about game, make everyone happy.
Recommend Org
-
Facebook
We are working to build community through open source technology. NB: members must have two-factor auth.
-
Microsoft
Open source projects and samples from Microsoft.
-
Google
Google ❤️ Open Source for everyone.
-
Alibaba
Alibaba Open Source for everyone
-
D3
Data-Driven Documents codes.
-
Tencent
China tencent open source team.
from dftd4.