remove debug code, move to toplevel dir and document kspace style zero
This commit is contained in:
@ -31,3 +31,5 @@ OPT.
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* :doc:`pppm/dielectric <kspace_style>`
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* :doc:`pppm/dielectric <kspace_style>`
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* :doc:`pppm/electrode (i) <kspace_style>`
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* :doc:`pppm/electrode (i) <kspace_style>`
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* :doc:`scafacos <kspace_style>`
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* :doc:`scafacos <kspace_style>`
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* :doc:`zero <kspace_style>`
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@ -264,7 +264,7 @@ the plugin will override the existing code. This can be used to modify
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the behavior of existing styles or to debug new versions of them without
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the behavior of existing styles or to debug new versions of them without
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having to re-compile or re-install all of LAMMPS.
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having to re-compile or re-install all of LAMMPS.
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.. versionupdated:: 12Jun2025
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.. versionchanged:: 12Jun2025
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When using the :doc:`clear <clear>` command, plugins are not unloaded
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When using the :doc:`clear <clear>` command, plugins are not unloaded
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but restored to their respective style maps. This also applies when
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but restored to their respective style maps. This also applies when
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@ -32,6 +32,7 @@
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.. index:: kspace_style msm/cg/omp
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.. index:: kspace_style msm/cg/omp
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.. index:: kspace_style msm/dielectric
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.. index:: kspace_style msm/dielectric
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.. index:: kspace_style scafacos
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.. index:: kspace_style scafacos
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.. index:: kspace_style zero
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kspace_style command
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kspace_style command
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====================
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====================
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@ -43,7 +44,7 @@ Syntax
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kspace_style style value
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kspace_style style value
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* style = *none* or *ewald* or *ewald/dipole* or *ewald/dipole/spin* or *ewald/disp* or *ewald/disp/dipole* or *ewald/omp* or *ewald/electrode* or *pppm* or *pppm/cg* or *pppm/disp* or *pppm/tip4p* or *pppm/stagger* or *pppm/disp/tip4p* or *pppm/gpu* or *pppm/intel* or *pppm/disp/intel* or *pppm/kk* or *pppm/omp* or *pppm/cg/omp* or *pppm/disp/tip4p/omp* or *pppm/tip4p/omp* or *pppm/dielectic* or *pppm/disp/dielectric* or *pppm/electrode* or *pppm/electrode/intel* or *msm* or *msm/cg* or *msm/omp* or *msm/cg/omp* or *msm/dielectric* or *scafacos*
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* style = *none* or *ewald* or *ewald/dipole* or *ewald/dipole/spin* or *ewald/disp* or *ewald/disp/dipole* or *ewald/omp* or *ewald/electrode* or *pppm* or *pppm/cg* or *pppm/disp* or *pppm/tip4p* or *pppm/stagger* or *pppm/disp/tip4p* or *pppm/gpu* or *pppm/intel* or *pppm/disp/intel* or *pppm/kk* or *pppm/omp* or *pppm/cg/omp* or *pppm/disp/tip4p/omp* or *pppm/tip4p/omp* or *pppm/dielectic* or *pppm/disp/dielectric* or *pppm/electrode* or *pppm/electrode/intel* or *msm* or *msm/cg* or *msm/omp* or *msm/cg/omp* or *msm/dielectric* or *scafacos* or *zero*
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.. parsed-literal::
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.. parsed-literal::
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@ -121,6 +122,7 @@ Syntax
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*scafacos* values = method accuracy
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*scafacos* values = method accuracy
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method = fmm or p2nfft or p3m or ewald or direct
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method = fmm or p2nfft or p3m or ewald or direct
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accuracy = desired relative error in forces
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accuracy = desired relative error in forces
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*zero* value = none
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Examples
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Examples
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""""""""
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""""""""
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@ -132,6 +134,7 @@ Examples
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kspace_style msm 1.0e-4
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kspace_style msm 1.0e-4
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kspace_style scafacos fmm 1.0e-4
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kspace_style scafacos fmm 1.0e-4
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kspace_style none
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kspace_style none
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kspace_style zero
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Used in input scripts:
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Used in input scripts:
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@ -375,6 +378,13 @@ other ScaFaCoS options currently exposed to LAMMPS.
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----------
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----------
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.. versionadded:: 12Jun2025
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The *zero* style does not do any calculations, but is compatible
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with all pair styles that require some version of a kspace style.
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----------
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The specified *accuracy* determines the relative RMS error in per-atom
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The specified *accuracy* determines the relative RMS error in per-atom
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forces calculated by the long-range solver. It is set as a
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forces calculated by the long-range solver. It is set as a
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dimensionless number, relative to the force that two unit point
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dimensionless number, relative to the force that two unit point
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@ -95,7 +95,6 @@ add_library(zero2plugin MODULE zero2plugin.cpp pair_zero2.cpp bond_zero2.cpp
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target_link_libraries(zero2plugin PRIVATE lammps)
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target_link_libraries(zero2plugin PRIVATE lammps)
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add_library(kspaceplugin MODULE kspaceplugin.cpp kspace_zero2.cpp)
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add_library(kspaceplugin MODULE kspaceplugin.cpp kspace_zero2.cpp)
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target_include_directories(kspaceplugin PRIVATE "${LAMMPS_HEADER_DIR}/KSPACE")
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target_link_libraries(kspaceplugin PRIVATE lammps)
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target_link_libraries(kspaceplugin PRIVATE lammps)
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add_library(runminplugin MODULE runminplugin.cpp min_cg2.cpp verlet2.cpp)
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add_library(runminplugin MODULE runminplugin.cpp min_cg2.cpp verlet2.cpp)
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@ -41,11 +41,6 @@ KSpaceZero2::KSpaceZero2(LAMMPS *lmp) : KSpace(lmp)
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spinflag = 1;
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spinflag = 1;
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}
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}
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KSpaceZero2::~KSpaceZero2()
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{
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fprintf(stderr, "In destructor for KSpace zero2. This = %p\n", this);
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}
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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void KSpaceZero2::settings(int narg, char **arg)
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void KSpaceZero2::settings(int narg, char **arg)
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@ -21,7 +21,6 @@ namespace LAMMPS_NS {
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class KSpaceZero2 : public KSpace {
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class KSpaceZero2 : public KSpace {
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public:
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public:
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KSpaceZero2(class LAMMPS *);
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KSpaceZero2(class LAMMPS *);
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~KSpaceZero2() override;
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void init() override;
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void init() override;
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void setup() override;
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void setup() override;
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@ -15,7 +15,6 @@ using namespace LAMMPS_NS;
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static KSpace *zero2creator(LAMMPS *lmp)
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static KSpace *zero2creator(LAMMPS *lmp)
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{
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{
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KSpace *ptr = (KSpace *) new KSpaceZero2(lmp);
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KSpace *ptr = (KSpace *) new KSpaceZero2(lmp);
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fprintf(stderr, "Created zero2 instance at %p\n", ptr);
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return ptr;
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return ptr;
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}
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}
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@ -41,11 +41,6 @@ KSpaceZero::KSpaceZero(LAMMPS *lmp) : KSpace(lmp)
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spinflag = 1;
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spinflag = 1;
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}
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}
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KSpaceZero::~KSpaceZero()
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{
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fprintf(stderr, "In destructor for KSpace zero. This = %p\n", this);
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}
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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void KSpaceZero::settings(int narg, char **arg)
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void KSpaceZero::settings(int narg, char **arg)
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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
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class KSpaceZero : public KSpace {
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class KSpaceZero : public KSpace {
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public:
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public:
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KSpaceZero(class LAMMPS *);
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KSpaceZero(class LAMMPS *);
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~KSpaceZero() override;
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void init() override;
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void init() override;
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void setup() override;
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void setup() override;
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