make install echo'export LD_LIBRARY_PATH=/mnt/e/software/cp2k/cp2k-2024.1/tools/toolchain/...
grompp -f nvt.mdp -c em.gro -p box.6.top -o nvt.tpr mpirun -np 8 mdrun_mpi -deffnm nvt and get NOTE: The number of threads is not equal to the number of (logical) cores and the -pin option is set to auto: will not pin thread to cores. This can lead to significant perfo...