Molecular modelling

We are installing GROMACS on Ubuntu

Installation

tar xfz gromacs-2023.tar.gz
cd gromacs-2023
mkdir build
cd build
cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
make
make check
sudo make install
source /usr/local/gromacs/bin/GMXRC

Base compile

gmx --version
                          :-) GROMACS - gmx, 2023 (-:

Executable:   /usr/local/gromacs/bin/gmx
Data prefix:  /usr/local/gromacs
Working dir:  /home/gavi/gromacs/gromacs-2023/build
Command line:
  gmx --version

GROMACS version:    2023
Precision:          mixed
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 128)
GPU support:        disabled
SIMD instructions:  AVX_512
CPU FFT library:    fftw-3.3.8-sse2-avx-avx2-avx2_128-avx512
GPU FFT library:    none
Multi-GPU FFT:      none
RDTSCP usage:       enabled
TNG support:        enabled
Hwloc support:      disabled
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 11.3.0
C compiler flags:   -fexcess-precision=fast -funroll-all-loops -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -Wno-missing-field-initializers -O3 -DNDEBUG
C++ compiler:       /usr/bin/c++ GNU 11.3.0
C++ compiler flags: -fexcess-precision=fast -funroll-all-loops -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -O3 -DNDEBUG
BLAS library:       Internal
LAPACK library:     Internal

For CUDA support

cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=CUDA