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provide additional information about building QM/MM with QE

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Axel Kohlmeyer
2018-08-10 12:15:49 +02:00
parent 8318b96c11
commit 13d1f26a0f
1 changed files with 9 additions and 2 deletions
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doc/src/Build_extras.txt
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@ -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
new executable which links LAMMPS and Quantum ESPRESSO together.
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using an outdated version of QE.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]:
TODO: how to do this
TODO: how to do this?
[Traditional make]:
@ -767,7 +774,7 @@ USER-QUIP package :h4,link(user-quip)
[CMake build]:
TODO: how to do this
TODO: how to do this?
[Traditional make]: