# How to enable GMX\_ENABLE\_DIRECT\_GPU\_COMM **URL:** \ **Category:** User discussions\ **Tags:** installation\ **Created:** [March 13, 2025, 1:31pm UTC](https://gromacs.bioexcel.eu/t/how-to-enable-gmx-enable-direct-gpu-comm/11738 "2025-03-13T13:31:50Z")\ **Posts on this page:** 4\ **Page:** 1
**Author:** ![Ashutosh](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/ashutosh/32/2587_2.png) [@Ashutosh](https://gromacs.bioexcel.eu/u/Ashutosh)\ **Post date:** [March 13, 2025, 1:31pm UTC](https://gromacs.bioexcel.eu/t/how-to-enable-gmx-enable-direct-gpu-comm/11738/1 "2025-03-13T13:31:50Z")
GROMACS version:2025.1 GROMACS modification: Yes/No Hi, i am trying to make gpu aware MPI support and used ```auto cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=CUDA -DGMX_MPI=ON ``` and everythink successfully complied but when i ran a simulation it shows ```auto :-) GROMACS - gmx mdrun, 2025.1 (-: Copyright 1991-2025 The GROMACS Authors. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. Current GROMACS contributors: Mark Abraham Andrey Alekseenko Brian Andrews Vladimir Basov Paul Bauer Hugh Bird Eliane Briand Ania Brown Mahesh Doijade Giacomo Fiorin Stefan Fleischmann Sergey Gorelov Gilles Gouaillardet Alan Gray M. Eric Irrgang Farzaneh Jalalypour Petter Johansson Carsten Kutzner Grzegorz Łazarski Justin A. Lemkul Magnus Lundborg Pascal Merz Vedran Miletić Dmitry Morozov Lukas Müllender Julien Nabet Szilárd Páll Andrea Pasquadibisceglie Michele Pellegrino Nicola Piasentin Daniele Rapetti Muhammad Umair Sadiq Hubert Santuz Roland Schulz Michael Shirts Tatiana Shugaeva Alexey Shvetsov Philip Turner Alessandra Villa Sebastian Wingbermühle Previous GROMACS contributors: Emile Apol Rossen Apostolov James Barnett Herman J.C. Berendsen Cathrine Bergh Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Carlo Camilloni Rudi van Drunen Anton Feenstra Oliver Fleetwood Vytas Gapsys Gaurav Garg Gerrit Groenhof Bert de Groot Anca Hamuraru Vincent Hindriksen Victor Holanda Aleksei Iupinov Joe Jordan Christoph Junghans Prashanth Kanduri Dimitrios Karkoulis Peter Kasson Sebastian Kehl Sebastian Keller Jiri Kraus Per Larsson Viveca Lindahl Erik Marklund Pieter Meulenhoff Teemu Murtola Sander Pronk Alfons Sijbers Balint Soproni David van der Spoel Peter Tieleman Carsten Uphoff Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov Coordinated by the GROMACS project leaders: Berk Hess and Erik Lindahl GROMACS: gmx mdrun, version 2025.1 Executable: /usr/local/gromacs/bin/gmx_mpi Data prefix: /usr/local/gromacs Working dir: /------------------------------- Process ID: 467 Command line: gmx_mpi mdrun -v -deffnm md GROMACS version: 2025.1 Precision: mixed Memory model: 64 bit MPI library: MPI MPI library version: Open MPI v4.1.6, package: Debian OpenMPI, ident: 4.1.6, repo rev: v4.1.6, Sep 30, 2023 OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 128) GPU support: CUDA NBNxM GPU setup: super-cluster 2x2x2 / cluster 8 (cluster-pair splitting on) SIMD instructions: AVX2_256 CPU FFT library: fftw-3.3.10-sse2-avx-avx2-avx2_128 GPU FFT library: cuFFT Multi-GPU FFT: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/cc GNU 13.3.0 C compiler flags: -fexcess-precision=fast -funroll-all-loops -mavx2 -mfma -Wno-missing-field-initializers -O3 -DNDEBUG C++ compiler: /usr/bin/c++ GNU 13.3.0 C++ compiler flags: -fexcess-precision=fast -funroll-all-loops -mavx2 -mfma -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict SHELL:-fopenmp -O3 -DNDEBUG BLAS library: External - detected on the system LAPACK library: External - detected on the system CUDA compiler: /usr/local/cuda-12.6/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2024 NVIDIA Corporation;Built on Thu_Sep_12_02:18:05_PDT_2024;Cuda compilation tools, release 12.6, V12.6.77;Build cuda_12.6.r12.6/compiler.34841621_0 CUDA compiler flags:-DONNX_NAMESPACE=onnx_c2;-gencode;arch=compute_89,code=sm_89;-Xcudafe;--diag_suppress=cc_clobber_ignored,--diag_suppress=field_without_dll_interface,--diag_suppress=base_class_has_different_dll_interface,--diag_suppress=dll_interface_conflict_none_assumed,--diag_suppress=dll_interface_conflict_dllexport_assumed,--diag_suppress=bad_friend_decl;--expt-relaxed-constexpr;--expt-extended-lambda-fexcess-precision=fast -funroll-all-loops -mavx2 -mfma -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict SHELL:-fopenmp -O3 -DNDEBUG CUDA driver: 12.80 CUDA runtime: 12.60 Running on 1 node with total 8 cores, 16 processing units, 1 compatible GPU Hardware detected on host Alpha (the node of MPI rank 0): CPU info: Vendor: Intel Brand: 12th Gen Intel(R) Core(TM) i5-12500H Family: 6 Model: 154 Stepping: 3 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Basic Packages, cores, and logical processors: [indices refer to OS logical processors] Package 0: [0 1] [2 3] [4 5] [6 7] [8 9] [10 11] [12 13] [14 15] CPU limit set by OS: -1 Recommended max number of threads: 16 GPU info: Number of GPUs detected: 1 #0: NVIDIA NVIDIA GeForce RTX 4060 Laptop GPU, compute cap.: 8.9, ECC: no, stat: compatible ------------------------------------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX (2015) DOI: 10.1016/j.softx.2015.06.001 -------- -------- --- Thank You --- -------- -------- Input Parameters: ---------- Changing nstlist from 20 to 100, rlist from 1.22 to 1.365 Update groups can not be used for this system because atoms that are (in)directly constrained together are interdispersed with other atoms GPU-aware MPI was not detected, will not use direct GPU communication. Check the GROMACS install guide for recommendations for GPU-aware support. If you are certain about GPU-aware support in your MPI library, you can force its use by setting the GMX_FORCE_GPU_AWARE_MPI environment variable. Local state does not use filler particles 1 GPU selected for this run. Mapping of GPU IDs to the 2 GPU tasks in the 1 rank on this node: PP:0,PME:0 PP tasks will do (non-perturbed) short-ranged interactions on the GPU PP task will update and constrain coordinates on the GPU PME tasks will do all aspects on the GPU ``` should i recompile it or is there any other way to make gpu-aware mpi. any suggestions might help ---
**Author:** ![al42and](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/al42and/32/1393_2.png) [@al42and](https://gromacs.bioexcel.eu/u/al42and)\ **Post date:** [March 13, 2025, 2:42pm UTC](https://gromacs.bioexcel.eu/t/how-to-enable-gmx-enable-direct-gpu-comm/11738/2 "2025-03-13T14:42:54Z")
Hi! > [@Ashutosh](#): > > `MPI library version: Open MPI v4.1.6, package: Debian OpenMPI, ident: 4.1.6, repo rev: v4.1.6, Sep 30, 2023` You are using the standard Debian’s OpenMPI package; it is not GPU-aware. You need to build [OpenMPI](https://www.open-mpi.org/faq/?category=runcuda) or MPICH yourself with CUDA support enabled in it. Tip: doing `sudo apt remove openmpi-common openmpi-bin` before that would be helpful to avoid mixing up several MPI libraries). However, in the example above, you’re running one rank with one GPU. The GPU-awareness only matters when you have multiple ranks. And it rarely makes sense to use multiple ranks if you have only one GPU. So, going for GPU-aware MPI in such setup seems unusual. ---
**Author:** ![Ashutosh](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/ashutosh/32/2587_2.png) [@Ashutosh](https://gromacs.bioexcel.eu/u/Ashutosh)\ **Post date:** [March 13, 2025, 4:33pm UTC](https://gromacs.bioexcel.eu/t/how-to-enable-gmx-enable-direct-gpu-comm/11738/3 "2025-03-13T16:33:26Z")
Thanks for your guidance. Can you or your team members help me with my proteasome query on geometry distortion which protein convertion from gro to pdb for verification if the structure is intact or not. ---
**Author:** ![hess](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/hess/32/416_2.png) [@hess](https://gromacs.bioexcel.eu/u/hess)\ **Post date:** [March 14, 2025, 8:03am UTC](https://gromacs.bioexcel.eu/t/how-to-enable-gmx-enable-direct-gpu-comm/11738/4 "2025-03-14T08:03:54Z")
This forum is for help with technical issues with GROMACS, not for solving your scientific problems.