Comments (3)
dyzheng
commented on August 23, 2024
Direct run this test would cause this error:
"NLOCAL < GlobalV::DSIZE"
(caused by ELPA in GNU compiler, using hpseps wouldn't cause this error.)
from abacus-develop.
dyzheng
commented on August 23, 2024
As for error mentioned in this issue, it is caused by no atom can move in MD calculation.
It is neccerary to add a warning_quit there to quit program when "nfrozen==ucell.nat" .
Now, I recommend you to set atom movement label in STRU file.
from abacus-develop.
dyzheng
commented on August 23, 2024
#290 fixed bug that "all frozen atoms should not be allowed to run MD"
from abacus-develop.
Related Issues (20)
- Too many Compilation Warnings generated in esolver module HOT 1
- Toolchain 2024.2 update
- Build fail with rapidjson when using GCC=14.1.0 HOT 2
- Remove Dependency on Custom Class const_nums
- Feature Request: output wavefunction in binary format
- The force of lcao noncollinear+SOC is incorrect
- unreasonable potential energy surface of NiMnTi by LCAO HOT 1
- Lack of Error Checking of base_device memory operators HOT 1
- Inconsistent Handling of Matrix Blocks in `hpsi_func`
- Output the kinetic energy matrix T(k)
- Binary format of charge density output
- The deviation between finite difference and analysis is large for LCAO stress HOT 2
- More daily tests needed: various methods for Fe2 bulk
- SCF calculations for the Nd₂Fe₁₄B system run successfully in ABACUS 3.6.4, but an error occurs in ABACUS 3.7.3. HOT 2
- sDFT code will be refactored
- dcu test failed at 20240819 HOT 3
- Read pseudopotential error HOT 1
- install abacus error using toolchain with GPU option HOT 7
- The hamilt_pw module has potential for performance optimization on GPUs.
- `scf_ene_thr` is not fully compatible with EXX SCF 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 abacus-develop.