From 1a4c225575238384b2405069c77d4063daa7d690 Mon Sep 17 00:00:00 2001 From: Giovanni Bussi <giovanni.bussi@gmail.com> Date: Fri, 7 Dec 2018 10:38:43 +0100 Subject: [PATCH] Comment on virial bug (see #414) --- patches/lammps-6Apr13.config | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/patches/lammps-6Apr13.config b/patches/lammps-6Apr13.config index 5493863e4..184206f0f 100644 --- a/patches/lammps-6Apr13.config +++ b/patches/lammps-6Apr13.config @@ -27,6 +27,12 @@ make no-user-plumed Also notice that command "fix plumed" should be used in lammps input file *after* the relevant input parameters have been set (e.g. after "timestep" command) +\bug The provided patch does not pass the virial correctly to PLUMED (see https://github.com/plumed/plumed2/issues/377). + If you need to perform constant pressure simulations you should download a LAMMPS version newer than November 2018, where the mentioned bug + has been fixed, that natively supports PLUMED 2.4. + If you need to use LAMMPS with fixed virial with PLUMED 2.3, you can compile LAMMPS with PLUMED 2.4 using runtime binding and then set the variable + PLUMED_KERNEL to load PLUMED 2.3. + See also http://lammps.sandia.gov/doc/Section_commands.html for further info on processing LAMMPS input, as well as this discussion on github: http://github.com/plumed/plumed2/issues/67. -- GitLab