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Mdrun detects GPUs but no GPU utilization
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3
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43
|
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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76
|
April 9, 2025
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GROMACS cant detect GPU (AMD)
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4
|
69
|
April 2, 2025
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Error compiling gromacs 2025.0 with CUDA
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5
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426
|
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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46
|
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
|
29
|
March 4, 2025
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Optimizing Production Run with GPUs and CHARMM36
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3
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57
|
February 27, 2025
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What computer specification I should buy?
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4
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63
|
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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53
|
January 29, 2025
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Running simultaneous jobs in a same machine
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2
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30
|
January 26, 2025
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Simulation time drastically slows down midway through
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4
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354
|
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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355
|
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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36
|
December 29, 2024
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Gpu update giving error with protein ligand complex
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10
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1510
|
December 23, 2024
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Issues with MD Run and Fe Displacement in Hemoglobin Simulation
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4
|
75
|
December 13, 2024
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How to consume 100% gpu
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1
|
55
|
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
|
40
|
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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2326
|
September 6, 2024
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Creating bilayer membrane
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4
|
339
|
August 31, 2024
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GPU Benchmarks for GROMACS - Feedback needed
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1
|
91
|
August 13, 2024
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GPU likely dies out mid-simulation, causing long run times
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0
|
21
|
August 13, 2024
|
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GROMACS get stuck AMD GPU
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11
|
1221
|
July 30, 2024
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GROMACS SYCL for Intel GPU support
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4
|
96
|
July 26, 2024
|
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CUDA error #719 (cudaErrorLaunchFailure)
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5
|
1236
|
July 26, 2024
|
|
Gromacs cmake error w/ GPU enabled
|
|
3
|
141
|
July 25, 2024
|
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Problem with force field parameters for Metallprotein
|
|
0
|
59
|
July 13, 2024
|
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GROMACS only detects 1 GPU on a 4 GPU node
|
|
4
|
178
|
June 26, 2024
|
|
Problems installing gromacs with heffte support
|
|
2
|
94
|
June 20, 2024
|
|
Gromacs Installation on GPU
|
|
0
|
189
|
June 18, 2024
|
|
Optimizing Selection of RTX 40 Series GPUs: Evaluating Performance and Cost Efficiency
|
|
6
|
412
|
June 6, 2024
|