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

improve error message

Browse Source
This commit is contained in:
Axel Kohlmeyer
2024-08-21 17:48:01 -04:00
parent 9b46cd9a3a
commit c8b485a2df
2 changed files with 4 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

3
doc/src/run_style.rst
View File

@ -332,7 +332,8 @@ only if the OPENMP package was included. See the :doc:`Build package
<Build_package>` page for more info.
Run style *verlet/split* is not compatible with kspace styles from
the INTEL package and it is not compatible with any TIP4P styles.
the INTEL package and it is not compatible with any tip4p, dipole,
or spin kspace styles.
Whenever using rRESPA, the user should experiment with trade-offs in
speed and accuracy for their system, and verify that they are

3
src/REPLICA/verlet_split.cpp
View File

@ -229,7 +229,8 @@ void VerletSplit::init()
if (force->kspace->dipoleflag) errflag = 1;
if (force->kspace->spinflag) errflag = 1;
if (errflag) error->all(FLERR,"Verlet/split cannot (yet) be used with this KSpace method");
if (errflag)
error->all(FLERR,"Verlet/split cannot (yet) be used with kpace style {}", force->kspace_style);
// partial support for TIP4P, see where this flag is used below