PPPM in USER-INTEL does not support triclinic cells

This commit is contained in:
Axel Kohlmeyer
2020-03-13 15:29:41 -04:00
parent e368ae9f22
commit 4e525f1d56
3 changed files with 4 additions and 2 deletions

View File

@ -429,8 +429,8 @@ interactions. Vacuum boundary conditions are not currently supported.
The *ewald/disp*\ , *ewald*\ , *pppm*\ , and *msm* styles support
non-orthogonal (triclinic symmetry) simulation boxes. However,
triclinic simulation cells may not yet be supported by suffix versions
of these styles.
triclinic simulation cells may not yet be supported by all suffix
versions of these styles.
All of the kspace styles are part of the KSPACE package. They are
only enabled if LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.

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@ -62,6 +62,7 @@ enum{FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM,
PPPMDispIntel::PPPMDispIntel(LAMMPS *lmp) : PPPMDisp(lmp)
{
suffix_flag |= Suffix::INTEL;
triclinic_support = 0;
order = 7;
order_6 = 7; //sets default stencil sizes to 7

View File

@ -60,6 +60,7 @@ enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};
PPPMIntel::PPPMIntel(LAMMPS *lmp) : PPPM(lmp)
{
suffix_flag |= Suffix::INTEL;
triclinic_support = 0;
order = 7; //sets default stencil size to 7