Package molecule

Hello guys, I managed to execute some files in lammps. But for scripts having a full as atom style I always receive this error:

ERROR: Unrecognized atom style ‘full’ is part of the MOLECULE package which is not enabled in this LAMMPS binary. (…/atom.cpp:509) Last command: atom_style full

This happens even that Molecule package is installed. Has any one of you experienced the same error or know the solution. Thank you.

Hi, are you sure that you recompiled LAMMPS after enabling the MOLECULE package?

Hello, thank you for your answer. Yes I recompiled using make mpi. but I receive the following error.

Gathering installed package information (may take a little while) make[1]: Entering directory ‘/mnt/c/Mohammed/lammps-4Feb20/src’ make[1]: ‘lmpinstalledpkgs.h’ is up to date. Gathering git version information make[1]: Leaving directory ‘/mnt/c/Mohammed/lammps-4Feb20/src’ Compiling LAMMPS for machine mpi make[1]: Entering directory ‘/mnt/c/Mohammed/lammps-4Feb20/src/Obj_mpi’ …/…/lib/quip/Makefile.lammps:17: *** Environment or make variable QUIP_ROOT must be set… Stop. make[1]: Leaving directory ‘/mnt/c/Mohammed/lammps-4Feb20/src/Obj_mpi’ make[1]: Entering directory ‘/mnt/c/Mohammed/lammps-4Feb20/src/Obj_mpi’ …/…/lib/quip/Makefile.lammps:17: *** Environment or make variable QUIP_ROOT must be set… Stop. make[1]: Leaving directory ‘/mnt/c/Mohammed/lammps-4Feb20/src/Obj_mpi’ make: *** [Makefile:217: mpi] Error 2

OK so in that case LAMMPS was NOT recompiled.

I am not sure but it seems that you have the same problem as this one :

Also, is there a reason for using an older version of LAMMPS?

Okay, I see. I will check closely the error. For the version, I had no preference but I installed a version that was explained by a Tutor. Do you think I should install recent versions?

Thank you for your time.

I would say yes, unless you really need to use some commands that have disappeared from the more recent LAMMPS versions. A newer LAMMPS version contains some bug fixes, so in general its safer to use a recent one…

Okay, thank you I will install a new version and re-execute the script. Thank you for your help.

I have two more recommendations:

  • install/enable only packages you need. There is a “basic” preset that covers the most commonly used packages and then you can add to that individual packages as needed. As you have seen, LAMMPS will tell you which package is missing. If you are lazy, you can use the “most” preset, which installs/enables more packages, but only such packages, that do not need you to do additional steps before you can compile (e.g. install/compile an additional library). For everything else, you need to carefully read the instructions for each package
  • consider using the CMake based build procedure. It much less error prone for people that do not have much experience in compiling software from source. It will autodetect a lot of things and will check if prerequisites are present and can in some cases even download and compile those for you.
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