Code specific notes

Here you can find instructions that are specific for patching each of the supported MD codes.

Other hints

We here collect a list of suggestions that might be useful on particular machines.

• On Blue Gene Q (likely on AIX) the prelinking made with ld -r is not working properly. There is no easy way to detect this at configure time. If during make you receive an error in the form

  ld: TOC section size exceeds 64k
  

  please configure plumed again with the following flag

  ./configure --disable-ld-r
  

• amber14
• gromacs-4.5.7
• gromacs-4.6.7
• gromacs-5.0.4
• gromacs-5.1.0
• lammps-6Apr13
• namd-2.8
• namd-2.9
• qespresso-5.0.2