Comments (3)
There is one final and rather obscure issue that i observed running the test input. When using the attached input with 4 MPI tasks or more, the results are suddenly wrong. I've tracked this down to having to deal correctly with the case of having an empty neighbor list, which is much more likely for hybrid styles than for regular calculations. The problem seems to be caused by this line:
https://github.com/lammps/lammps/blob/lammps-icms/lib/gpu/lal_balance.h#L162
Where the number of "local" atoms is forced to be > 0. Unfortunately, changing it, so it will return zero, where there are no atoms in the list will result in kernel launch failures. On the other hand, when it is set to 1, it will copy data from the GPU to the host, that is bogus.
from lammps.
Thanks for the hints, Axel. Indeed it involves an empty neighbor list of local atoms. For this case, the checks to return are currently not correct, which then allows the program to continue to the part where the balancer is invoked. I have fixed the checks and created a pull request for this issue. I tested the input script with 4, 6 and 8 MPI tasks and it seems to work correctly now. Please double check this on your side. Thanks!
from lammps.
Exellent! It seems to work for me, too.
from lammps.
Related Issues (20)
- [BUG] Technically Timer::get_timeout_remain is buggy (can return timer inactive when it has just expired) HOT 5
- [BUG] Kokkos CMake config deprecated HOT 7
- [BUG] Major performance regression in Special.build() component of replicate at large scale (512 nodes+) HOT 14
- [BUG] Release branch fails to build with EXTRA-PAIR HOT 3
- [BUG] Vector variable interaction with loop variable. HOT 2
- LAMMPS installtion still required the deprecated and removed Intel classic compilers (icc, icpc) HOT 1
- [BUG] Compute RDF unphysical with neighbor multi HOT 13
- [BUG] Memory leak of lammps_gather_concat functions in library.cpp HOT 2
- [BUG] Fortran interface, c2f_string shape HOT 1
- [BUG] Small error in in.ttm.mod example (Si.ttm_mod)
- [BUG] _Unable to restart from restart files with rigid molecules.
- [BUG] Replace XDR code with BSD-relicensed copy
- An error in the "fix ttm command" description in the LAMMPS manual HOT 1
- Implementing Custom pair_style in KOKKOS HOT 4
- [Feature Request] Make lammps_extract_fix consistent with lammps_extract_compute for global arrays HOT 4
- [BUG] pair_style ylz needs explicit symmetrization of the interaction cutoff
- Failed to use GPU acceleration for hybrid/overlay type potential HOT 3
- [BUG] Fortran scatter_atoms() does not update atom positions when using atom_style atomic HOT 3
- [BUG] Strange communication lapse while scaling PPPM to extreme scale HOT 53
- ERROR: Pair coeff for hybrid has invalid style: library.meam HOT 1
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 lammps.