remove debug code, move to toplevel dir and document kspace style zero

This commit is contained in:
Axel Kohlmeyer
2025-06-11 04:14:27 -04:00
parent 75c341543a
commit 6ccb1b745c
9 changed files with 14 additions and 16 deletions

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@ -31,3 +31,5 @@ OPT.
* :doc:`pppm/dielectric <kspace_style>` * :doc:`pppm/dielectric <kspace_style>`
* :doc:`pppm/electrode (i) <kspace_style>` * :doc:`pppm/electrode (i) <kspace_style>`
* :doc:`scafacos <kspace_style>` * :doc:`scafacos <kspace_style>`
* :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
the behavior of existing styles or to debug new versions of them without the behavior of existing styles or to debug new versions of them without
having to re-compile or re-install all of LAMMPS. having to re-compile or re-install all of LAMMPS.
.. versionupdated:: 12Jun2025 .. versionchanged:: 12Jun2025
When using the :doc:`clear <clear>` command, plugins are not unloaded When using the :doc:`clear <clear>` command, plugins are not unloaded
but restored to their respective style maps. This also applies when but restored to their respective style maps. This also applies when

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@ -32,6 +32,7 @@
.. index:: kspace_style msm/cg/omp .. index:: kspace_style msm/cg/omp
.. index:: kspace_style msm/dielectric .. index:: kspace_style msm/dielectric
.. index:: kspace_style scafacos .. index:: kspace_style scafacos
.. index:: kspace_style zero
kspace_style command kspace_style command
==================== ====================
@ -43,7 +44,7 @@ Syntax
kspace_style style value kspace_style style value
* 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* * 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*
.. parsed-literal:: .. parsed-literal::
@ -121,6 +122,7 @@ Syntax
*scafacos* values = method accuracy *scafacos* values = method accuracy
method = fmm or p2nfft or p3m or ewald or direct method = fmm or p2nfft or p3m or ewald or direct
accuracy = desired relative error in forces accuracy = desired relative error in forces
*zero* value = none
Examples Examples
"""""""" """"""""
@ -132,6 +134,7 @@ Examples
kspace_style msm 1.0e-4 kspace_style msm 1.0e-4
kspace_style scafacos fmm 1.0e-4 kspace_style scafacos fmm 1.0e-4
kspace_style none kspace_style none
kspace_style zero
Used in input scripts: Used in input scripts:
@ -375,6 +378,13 @@ other ScaFaCoS options currently exposed to LAMMPS.
---------- ----------
.. versionadded:: 12Jun2025
The *zero* style does not do any calculations, but is compatible
with all pair styles that require some version of a kspace style.
----------
The specified *accuracy* determines the relative RMS error in per-atom The specified *accuracy* determines the relative RMS error in per-atom
forces calculated by the long-range solver. It is set as a forces calculated by the long-range solver. It is set as a
dimensionless number, relative to the force that two unit point 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
target_link_libraries(zero2plugin PRIVATE lammps) target_link_libraries(zero2plugin PRIVATE lammps)
add_library(kspaceplugin MODULE kspaceplugin.cpp kspace_zero2.cpp) add_library(kspaceplugin MODULE kspaceplugin.cpp kspace_zero2.cpp)
target_include_directories(kspaceplugin PRIVATE "${LAMMPS_HEADER_DIR}/KSPACE")
target_link_libraries(kspaceplugin PRIVATE lammps) target_link_libraries(kspaceplugin PRIVATE lammps)
add_library(runminplugin MODULE runminplugin.cpp min_cg2.cpp verlet2.cpp) 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)
spinflag = 1; spinflag = 1;
} }
KSpaceZero2::~KSpaceZero2()
{
fprintf(stderr, "In destructor for KSpace zero2. This = %p\n", this);
}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void KSpaceZero2::settings(int narg, char **arg) void KSpaceZero2::settings(int narg, char **arg)

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@ -21,7 +21,6 @@ namespace LAMMPS_NS {
class KSpaceZero2 : public KSpace { class KSpaceZero2 : public KSpace {
public: public:
KSpaceZero2(class LAMMPS *); KSpaceZero2(class LAMMPS *);
~KSpaceZero2() override;
void init() override; void init() override;
void setup() override; void setup() override;

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@ -15,7 +15,6 @@ using namespace LAMMPS_NS;
static KSpace *zero2creator(LAMMPS *lmp) static KSpace *zero2creator(LAMMPS *lmp)
{ {
KSpace *ptr = (KSpace *) new KSpaceZero2(lmp); KSpace *ptr = (KSpace *) new KSpaceZero2(lmp);
fprintf(stderr, "Created zero2 instance at %p\n", ptr);
return ptr; return ptr;
} }

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@ -41,11 +41,6 @@ KSpaceZero::KSpaceZero(LAMMPS *lmp) : KSpace(lmp)
spinflag = 1; spinflag = 1;
} }
KSpaceZero::~KSpaceZero()
{
fprintf(stderr, "In destructor for KSpace zero. This = %p\n", this);
}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void KSpaceZero::settings(int narg, char **arg) void KSpaceZero::settings(int narg, char **arg)

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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class KSpaceZero : public KSpace { class KSpaceZero : public KSpace {
public: public:
KSpaceZero(class LAMMPS *); KSpaceZero(class LAMMPS *);
~KSpaceZero() override;
void init() override; void init() override;
void setup() override; void setup() override;