ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

provide additional information about building QM/MM with QE

Browse Source
This commit is contained in:
Axel Kohlmeyer
2018-08-10 12:15:49 +02:00
parent 8318b96c11
commit 13d1f26a0f
1 changed files with 9 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

11
doc/src/Build_extras.txt
View File

@ -731,10 +731,17 @@ The LAMMPS executable these steps produce is not yet functional for a
QM/MM simulation. You must also build Quantum ESPRESSO and create a QM/MM simulation. You must also build Quantum ESPRESSO and create a
new executable which links LAMMPS and Quantum ESPRESSO together. new executable which links LAMMPS and Quantum ESPRESSO together.
These are steps 3 and 4 described in the lib/qmmm/README file. These are steps 3 and 4 described in the lib/qmmm/README file.
Unfortunately, the Quantum ESPRESSO developers keep breaking the
interface that the QM/MM code in LAMMPS is using, so that currently
(Summer 2018) using this feature requires either correcting the
library interface feature in recent Quantum ESPRESSO releases, or
using an outdated version of QE. The last version of Quantum ESPRESSO
known to work with this QM/MM interface in LAMMPS was version 5.4
from 2016.
[CMake build]: [CMake build]:
TODO: how to do this TODO: how to do this?
[Traditional make]: [Traditional make]:
@ -767,7 +774,7 @@ USER-QUIP package :h4,link(user-quip)
[CMake build]: [CMake build]:
TODO: how to do this TODO: how to do this?
[Traditional make]: [Traditional make]: