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====== install GROMACS ======
Bellow instructions allow you to install GROMACS

Open interactive session 
  srun -N1 -c4 --mem=200GB --gres=gpu:1 --pty bash -l

Create new folder for gromacs softare and download source
  mkdir -p ~/soft_gromacs
  cd ~/soft_gromacs
  wget https://ftp.gromacs.org/gromacs/gromacs-2026.1.tar.gz
  tar xzf gromacs-2026.1.tar.gz

Compile software 
  mkdir build
  cd build
  cmake .. -DGMX_GPU=CUDA -DCUDAToolkit_ROOT=/usr/local/cuda -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
  make


====== test GROMACS ======
In bellow commands you use GROMACS software that was prepared.

  srun -N1 -c16 --mem=200GB --gres=gpu:1 --pty bash -l
  mkdir ~/gromacs_tests
  cd ~/gromacs_tests
  curl -OL https://repository.prace-ri.eu/ueabs/GROMACS/1.2/GROMACS_TestCaseA.tar.gz
  tar xzf GROMACS_TestCaseA.tar.gz
  
  source ~/_soft/gromacs2021.3/bin/GMXRC.bash
  ~/_soft/gromacs/gromacs-2026.1/build/bin/gmx mdrun -nt 16 -ntmpi 2 -s ion_channel.tpr -maxh 0.50 -resethway -noconfout -nsteps 10000 -g logile


results (CPU only)
                   Core t (s)   Wall t (s)        (%)
         Time:      443.170       27.710     1599.3
                   (ns/day)    (hour/ns)    (ms/step)  (Matom*steps/s) 
  Performance:       38.983        0.616        5.541           25.569

results (CPU+1xGPU)
                   Core t (s)   Wall t (s)        (%)
           Time:      153.298        9.596     1597.5
                     (ns/day)    (hour/ns)    (ms/step)  (Matom*steps/s) 
    Performance:      112.571        0.213        1.919           73.837


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