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Problem installing gmxapi on Ubuntu
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4
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35
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March 12, 2026
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Segfault with ntmpi >2 with 2 GPUs
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6
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54
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November 12, 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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105
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October 27, 2025
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Gromacs 2025.2 installation with CUDA 12.8
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4
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241
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August 27, 2025
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Install workflow with AMD GPU support (Framework 16, Ubuntu 24.04, GPU: AMD Radeon RX 7700S)
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10
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2208
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July 16, 2025
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cuFFTMp + MPI with GROMACS 2025.2 on NVIDIA DGXA100
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0
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85
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June 12, 2025
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constant-pH gromacs: Installation error
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5
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96
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April 10, 2025
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How to enable GMX_ENABLE_DIRECT_GPU_COMM
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3
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271
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March 14, 2025
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Gromacs install with conda but can't run on GPU
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20
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1018
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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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80
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December 29, 2024
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Error in Gromacs installation on GPU
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18
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2315
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November 13, 2024
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Installing Gromacs on Windows
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3
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660
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October 31, 2024
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Grompp errors with v2024.3: The drift estimate should be a finite value
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5
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73
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October 30, 2024
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How to Set up MMPBSA in Gromacs 2024.1
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10
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3122
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August 12, 2024
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GROMACS SYCL for Intel GPU support
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4
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151
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July 26, 2024
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Installation of AMBER ff19SB on GROMACS 2024.1
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3
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1185
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July 24, 2024
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"'automake-1.15' is probably too old." error when trying to install
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1
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380
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July 16, 2024
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CUDA enabled Gromacs Cp2k installation error
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2
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432
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July 14, 2024
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Gromacs Installation on GPU
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0
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212
|
June 18, 2024
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After installation
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0
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85
|
April 4, 2024
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NbnxmSetupTest.CanCreateNbnxmGPU error during 2024 build
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5
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515
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March 25, 2024
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Adding new Vendor
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2
|
218
|
March 18, 2024
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Error Building GROMACS 2023.3 with CUDA - NVCC/GCC Compatibility Issue
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2
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775
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March 14, 2024
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Persistent Issue: GROMACS Installation Troubles
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2
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442
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March 4, 2024
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Docker of GROMACS 2023 or 2024
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0
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326
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January 30, 2024
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How do you know if the GROMACS-CP2K is working?
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0
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330
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January 28, 2024
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gromacs23.2+Cp2k23.2 installation error
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1
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391
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November 30, 2023
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Error in compiling intel gpu with gromacs
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5
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432
|
November 20, 2023
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I am trying to compile GROMACS with both GPU acceleration and double precision
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8
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2479
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November 6, 2023
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Unable to build with cuFFTMp
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14
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1845
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October 31, 2023
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