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Unexplained calculation stalling during density fit
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1
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7
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July 31, 2025
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Guidance on Identifying CPU vs. GPU Bottlenecks in GROMACS Simulations
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8
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88
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July 3, 2025
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Optimizing Production Run with GPUs and CHARMM36
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3
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68
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February 27, 2025
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Expanded ensemble: Performance impact of perturbing more atoms
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4
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47
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January 23, 2025
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Hardware advice for maximizing throughput (CpHMD/Replica Exchange)
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0
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24
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January 13, 2025
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Domain decomposition error + Setting MPI ranks compatible with custom domains
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2
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856
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October 30, 2024
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AVX2 on Ryzen: What should I look for?
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2
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299
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August 21, 2024
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Optimizing Selection of RTX 40 Series GPUs: Evaluating Performance and Cost Efficiency
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6
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476
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June 6, 2024
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Scaling problem for very large systems
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14
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196
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May 29, 2024
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Running Gromacs in HPC
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5
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1518
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May 17, 2024
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Low Gromacs Performance on WSL Environment
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4
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295
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March 4, 2024
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GROMACS performance on 8 cores workstation
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8
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1685
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February 20, 2024
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Scaling of MD with domain decomposition on JUWELS Cluster
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2
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243
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February 9, 2024
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Unevern spikes in RMSD graphs after MD simulations
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5
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721
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January 29, 2024
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The initial estimative of -nt <int> parameter
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0
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157
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December 15, 2023
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A series of performance benchmarks for MD Apps, including GROMACS
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17
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5308
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December 6, 2023
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Reducing "Wait GPU state copy" for single GPU runs
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11
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3029
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November 19, 2023
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Are these timings fine?
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3
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478
|
November 14, 2023
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Keywords in command line for getting good performance in gromacs
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2
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320
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October 27, 2023
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1 millisecond Coarse Grained simulation
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2
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462
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September 24, 2023
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MD performance help using V_100 GPU
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7
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973
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June 21, 2023
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NVT memory error for free energy calculation
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1
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292
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April 4, 2023
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Users of spack-based GROMACS installations beware of possible performance loss!
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0
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588
|
March 30, 2023
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New blog on multi-GPU scalability
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0
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372
|
February 10, 2023
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GROMACS on Zen4: AVX2 vs AVX512
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0
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373
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February 3, 2023
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New blog post on maximizing GROMACS throughput on GPUs
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2
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844
|
January 13, 2023
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Why load balancing is limited by minimum cell size in dimension X,Y,Z?
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1
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1101
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September 5, 2022
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Regarding Editing the RAM and Compiling from GROMACS Source to improve performance
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0
|
328
|
April 27, 2022
|
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Large % of "rest" time when running on GPU
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0
|
770
|
December 23, 2021
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Performance on Fujitsu A64FX
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3
|
556
|
July 19, 2021
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