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CompPhysVienna / n2p2

n2p2 - A Neural Network Potential Package
https://compphysvienna.github.io/n2p2/
GNU General Public License v3.0
214 stars 81 forks source link

installation problem #176

Open Drawthe opened 1 year ago

Drawthe commented 1 year ago

Hello, I installed n2p2 with your modification and it is very smooth, but when I combine n2p2 with lammps Citing https://compphysvienna.github.io/n2p2/interfaces/if_lammps.html After compiling lammps, the error still occurs, can you provide some advice surroundings: gcc==4.5 lammps==29Sep2021 gsl==2.7.1 eigen==3.2.10 intel compiler ==2017.5 I compiled lammps using Makefile.intel_cpu_intelmpi under lammps-stable_29Sep2021/src/MAKE/OPTIONS There is no problem with the compilation process. The program can run one or two examples in n2p2/examples/interface-LAMMPS with 1 core, but there is even an error when running on multiple cores. If you can help me check it, I can provide you with the input file, thank you very much image

Drawthe commented 1 year ago

n2p2 is downloaded at https://github.com/CompPhysVienna/n2p2/commit/07f7b042b8663fec337a38f49d5d98b1fefe01d0

singraber commented 1 year ago

The 4G-HDNNP branch is not ready for production! Please don't use it, I will not give any support until it has been merged and properly released. Have you tried with the current master version?