From 53397fdda52df35bb4eb025f65d16a64222f47d0 Mon Sep 17 00:00:00 2001 From: taylor-a-barnes Date: Wed, 12 May 2021 18:28:26 -0400 Subject: [PATCH] Expand MDI examples README --- examples/USER/mdi/README | 23 +++++++++++------------ 1 file changed, 11 insertions(+), 12 deletions(-) diff --git a/examples/USER/mdi/README b/examples/USER/mdi/README index a77dffe071..086341f785 100644 --- a/examples/USER/mdi/README +++ b/examples/USER/mdi/README @@ -5,21 +5,20 @@ sends one or more commands to LAMMPS. -------------- -NOTE: the Script.sh file has comands to perform all the -runs listed below. +The Script.sh file has comands to perform some very simple example +runs. -------------- -File or ZMQ or mpi/two modes of messaging: +More complex calculations using LAMMPS as an MDI engine will +typically require the use of an MDI driver. Several MDI drivers +support calculations with LAMMPS, and include: -% mpirun -np 1 lmp_mpi -v mode file -log log.client -in in.message.client & -% mpirun -np 2 lmp_mpi -v mode file -log log.server -in in.message.server +Ab Initio Molecular Dynamics (AIMD) Driver: +https://github.com/MolSSI-MDI/MDI_AIMD_Driver -% mpirun -np 4 lmp_mpi -v mode zmq -log log.client -in in.message.client & -% mpirun -np 1 lmp_mpi -v mode zmq -log log.server -in in.message.server +Nudged Elastic Band (NEB) Driver: +https://github.com/MolSSI-MDI/MDI_NEB_Driver -% mpirun -np 2 lmp_mpi -v mode mpitwo -log log.client -in in.message.client & -% mpirun -np 4 lmp_mpi -v mode mpitwo -log log.server -in in.message.server - -Or run with in.message.tilt.client/server. -Don't run the tilt files with the "file" mode; they run too slow. +Metadynamics Driver: +https://github.com/MolSSI-MDI/MDI_Metadynamics