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MDrun: Simulation speed jumping a factor of 10 with a gpu executable
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6
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77
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August 24, 2026
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CUDA illegal memory access during NPT equilibration
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9
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91
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August 21, 2026
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Energy calculations during mdrun with multiple groups
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2
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58
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April 23, 2026
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Please help me! Low GROMACS performance on RTX 5090
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7
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1039
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December 14, 2025
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Query:Reagrding using the multiple nodes's GPU or CPU to run MD production step in gromacs
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4
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122
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November 20, 2025
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Is Intel GPU support available in GROMACS through WSL2 Ubuntu on Windows?
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1
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486
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November 5, 2025
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NVIDIA ADA gpu (5070 ti and 5080) failed to be used during simulation in gromacs 2024.4
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2
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202
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October 27, 2025
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Error compiling gromacs 2025.0 with CUDA
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7
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1676
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September 23, 2025
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Installation Error on WSL2 with CUDA Toolkit
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1
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462
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August 13, 2025
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GROMACS cant detect GPU (AMD)
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7
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453
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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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224
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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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34
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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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194
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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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214
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April 9, 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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236
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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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157
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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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224
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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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665
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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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195
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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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187
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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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736
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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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1250
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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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133
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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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1893
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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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206
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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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217
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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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81
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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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3461
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September 6, 2024
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Creating bilayer membrane
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4
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774
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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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140
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August 13, 2024
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