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Ole Schütt 4e03334606 precommit: Update Python packages and re-format
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GW.inp benchmarks should not restart (#3944) 2025-02-06 12:52:39 +01:00
nanoribbon.xyz Change input structure of wavefunction correlation section (#806) 2020-03-09 15:27:12 +01:00
README.md precommit: Update Python packages and re-format 2026-02-24 17:11:52 +01:00

README.md

Low-scaling GW performance test for a graphene nanoribbon

Description

This benchmark is a low-scaling G0W0 calculation of a graphene nanoribbon.

Benchmark Requirements

To run the benchmark, CP2K needs to be compiled with libint support (-D__LIBINT).

Description of Input Files

  • GW.inp: input for measuring the low-scaling GW time

Additional files

Results on Piz Dora, CSCS

Input File Configuration Total Number of Cores Runtime [s]
GW.inp 16 nodes x 36 MPI x 1 OMP 576 305

The timings have been obtained on CRAY-XC40 (PizDora@CSCS)