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GROMACS cant detect GPU (AMD)
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7
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123
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May 27, 2025
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Mdrun crashes with some md parameter during NPT (gmx compiled for rocm,AdaptiveCPP)
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8
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72
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May 22, 2025
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Segmentation fault or cuda error #700 during eABF/WTM-eABF calculations
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0
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9
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May 17, 2025
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Mdrun detects GPUs but no GPU utilization
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3
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50
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April 11, 2025
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Fatal error: Cannot run short-ranged nonbonded interactions on a GPU because no GPU is detected
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11
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86
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April 9, 2025
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Error compiling gromacs 2025.0 with CUDA
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5
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635
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March 10, 2025
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Funnel metadynamics with GROMACS 2024.3-plumed_2.9.3. CUDA error #1 (cudaErrorInvalidValue): invalid
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2
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92
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March 9, 2025
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[MD Simulation Error] Fatal PME Rank Issue: Particles Moving Out of Domain Decomposition Cell
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2
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46
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March 4, 2025
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Optimizing Production Run with GPUs and CHARMM36
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3
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64
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February 27, 2025
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What computer specification I should buy?
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4
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91
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February 12, 2025
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GPU not being enabled even though I compile it with CUDA support on a Azure VM
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2
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78
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January 29, 2025
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Running simultaneous jobs in a same machine
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2
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34
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January 26, 2025
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Simulation time drastically slows down midway through
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4
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379
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January 19, 2025
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Gromacs install with conda but can't run on GPU
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20
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472
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January 4, 2025
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Problems with installing GPU-supported Gromacs on a cluster and can't find cuda root
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4
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40
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December 29, 2024
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Gpu update giving error with protein ligand complex
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10
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1565
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December 23, 2024
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Issues with MD Run and Fe Displacement in Hemoglobin Simulation
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4
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82
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December 13, 2024
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How to consume 100% gpu
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1
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67
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December 2, 2024
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Encountered crashed mdrun when request 2 GPUs on parallel simulations with 15 replicas
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0
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45
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November 15, 2024
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Cuda error with gromacs 2023.3 (CUDA error #700 an illegal memory access)
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6
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2499
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September 6, 2024
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Creating bilayer membrane
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4
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408
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August 31, 2024
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GPU Benchmarks for GROMACS - Feedback needed
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1
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102
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August 13, 2024
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GPU likely dies out mid-simulation, causing long run times
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0
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23
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August 13, 2024
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GROMACS get stuck AMD GPU
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11
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1246
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July 30, 2024
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GROMACS SYCL for Intel GPU support
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4
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99
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July 26, 2024
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CUDA error #719 (cudaErrorLaunchFailure)
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5
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1274
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July 26, 2024
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Gromacs cmake error w/ GPU enabled
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3
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149
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July 25, 2024
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Problem with force field parameters for Metallprotein
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0
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71
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July 13, 2024
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GROMACS only detects 1 GPU on a 4 GPU node
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4
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192
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June 26, 2024
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Problems installing gromacs with heffte support
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2
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99
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June 20, 2024
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