Unverified Commit 4e525f1d authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

PPPM in USER-INTEL does not support triclinic cells

parent e368ae9f

doc/src/kspace_style.rst

+2 −2
Original line number Diff line number Diff line
@@ -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.

src/USER-INTEL/pppm_disp_intel.cpp

+1 −0
Original line number Diff line number Diff line
@@ -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

src/USER-INTEL/pppm_intel.cpp

+1 −0
Original line number Diff line number Diff line
@@ -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

CRA Git | Maintained and supported by SUSTech CRA and CCSE