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Merge remote-tracking branch 'github/develop' into errors-more-cleanup

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This commit is contained in:
Axel Kohlmeyer
2025-03-19 01:39:22 -04:00
parent aee02c7ed4 6f0a59372c
commit 8a04dc036d
38 changed files with 67 additions and 253 deletions
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4
cmake/CMakeLists.txt
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@ -431,8 +431,8 @@ else()
target_link_libraries(lammps PUBLIC mpi_stubs)
endif()
set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallsmall: all 32-bit, smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)")
set(LAMMPS_SIZES_VALUES smallbig bigbig smallsmall)
set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)")
set(LAMMPS_SIZES_VALUES smallbig bigbig)
set_property(CACHE LAMMPS_SIZES PROPERTY STRINGS ${LAMMPS_SIZES_VALUES})
validate_option(LAMMPS_SIZES LAMMPS_SIZES_VALUES)
string(TOUPPER ${LAMMPS_SIZES} LAMMPS_SIZES)

4
cmake/Modules/LAMMPSInterfacePlugin.cmake
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@ -260,8 +260,8 @@ endif()
################
# integer size selection
set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallsmall: all 32-bit, smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)")
set(LAMMPS_SIZES_VALUES smallbig bigbig smallsmall)
set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)")
set(LAMMPS_SIZES_VALUES smallbig bigbig)
set_property(CACHE LAMMPS_SIZES PROPERTY STRINGS ${LAMMPS_SIZES_VALUES})
validate_option(LAMMPS_SIZES LAMMPS_SIZES_VALUES)
string(TOUPPER ${LAMMPS_SIZES} LAMMPS_SIZES)

9
doc/src/Build_extras.rst
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@ -255,11 +255,10 @@ Traditional make
Before building LAMMPS, you must build the GPU library in ``lib/gpu``\ .
You can do this manually if you prefer; follow the instructions in
``lib/gpu/README``. Note that the GPU library uses MPI calls, so you must
use the same MPI library (or the STUBS library) settings as the main
LAMMPS code. This also applies to the ``-DLAMMPS_BIGBIG``\ ,
``-DLAMMPS_SMALLBIG``\ , or ``-DLAMMPS_SMALLSMALL`` settings in whichever
Makefile you use.
``lib/gpu/README``. Note that the GPU library uses MPI calls, so you
must use the same MPI library (or the STUBS library) settings as the
main LAMMPS code. This also applies to the ``-DLAMMPS_BIGBIG`` or
``-DLAMMPS_SMALLBIG`` settings in whichever Makefile you use.
You can also build the library in one step from the ``lammps/src`` dir,
using a command like these, which simply invokes the ``lib/gpu/Install.py``

15
doc/src/Build_settings.rst
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@ -315,7 +315,7 @@ large counters can become before "rolling over". The default setting of
.. code-block:: bash
-D LAMMPS_SIZES=value # smallbig (default) or bigbig or smallsmall
-D LAMMPS_SIZES=value # smallbig (default) or bigbig
If the variable is not set explicitly, "smallbig" is used.
@ -326,7 +326,7 @@ large counters can become before "rolling over". The default setting of
.. code-block:: make
LMP_INC = -DLAMMPS_SMALLBIG # or -DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL
LMP_INC = -DLAMMPS_SMALLBIG # or -DLAMMPS_BIGBIG
The default setting is ``-DLAMMPS_SMALLBIG`` if nothing is specified
@ -335,34 +335,27 @@ LAMMPS system size restrictions
.. list-table::
:header-rows: 1
:widths: 18 27 28 27
:widths: 27 36 37
:align: center
* -
- smallbig
- bigbig
- smallsmall
* - Total atom count
- :math:`2^{63}` atoms (= :math:`9.223 \cdot 10^{18}`)
- :math:`2^{63}` atoms (= :math:`9.223 \cdot 10^{18}`)
- :math:`2^{31}` atoms (= :math:`2.147 \cdot 10^9`)
* - Total timesteps
- :math:`2^{63}` steps (= :math:`9.223 \cdot 10^{18}`)
- :math:`2^{63}` steps (= :math:`9.223 \cdot 10^{18}`)
- :math:`2^{31}` steps (= :math:`2.147 \cdot 10^9`)
* - Atom ID values
- :math:`1 \le i \le 2^{31} (= 2.147 \cdot 10^9)`
- :math:`1 \le i \le 2^{63} (= 9.223 \cdot 10^{18})`
- :math:`1 \le i \le 2^{31} (= 2.147 \cdot 10^9)`
* - Image flag values
- :math:`-512 \le i \le 511`
- :math:`- 1\,048\,576 \le i \le 1\,048\,575`
- :math:`-512 \le i \le 511`
The "bigbig" setting increases the size of image flags and atom IDs over
"smallbig" and the "smallsmall" setting is only needed if your machine
does not support 64-bit integers or incurs performance penalties when
using them.
the default "smallbig" setting.
These are limits for the core of the LAMMPS code, specific features or
some styles may impose additional limits. The :ref:`ATC

5
doc/src/Errors_messages.rst
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@ -3616,8 +3616,9 @@ Please also see the page with :doc:`Warning messages <Errors_warnings>`.
Atom IDs must be positive integers.
*One or more atom IDs is too big*
The limit on atom IDs is set by the SMALLBIG, BIGBIG, SMALLSMALL
setting in your LAMMPS build. See the :doc:`Build settings <Build_settings>` page for more info.
The limit on atom IDs is set by the SMALLBIG, BIGBIG
setting in your LAMMPS build. See the
:doc:`Build settings <Build_settings>` page for more info.
*One or more atom IDs is zero*
Either all atoms IDs must be zero or none of them.

3
doc/src/Fortran.rst
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@ -2773,8 +2773,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
END SUBROUTINE external_callback
END INTERFACE
where ``c_bigint`` is ``c_int`` if ``-DLAMMPS_SMALLSMALL`` was used and
``c_int64_t`` otherwise; and ``c_tagint`` is ``c_int64_t`` if
where ``c_bigint`` is ``c_int64_t`` and ``c_tagint`` is ``c_int64_t`` if
``-DLAMMPS_BIGBIG`` was used and ``c_int`` otherwise.
The argument *caller* to :f:subr:`set_fix_external_callback` is unlimited

6
doc/src/Library_add.rst
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@ -19,9 +19,9 @@ there are now a few requirements for including new changes or extensions.
be added.
- New features should also be implemented and documented not just
for the C interface, but also the Python and Fortran interfaces.
- All additions should work and be compatible with ``-DLAMMPS_BIGBIG``,
``-DLAMMPS_SMALLBIG``, ``-DLAMMPS_SMALLSMALL`` as well as when
compiling with and without MPI support.
- All additions should work and be compatible with
``-DLAMMPS_BIGBIG``, ``-DLAMMPS_SMALLBIG`` as well as when compiling
with and without MPI support.
- The ``library.h`` file should be kept compatible to C code at
a level similar to C89. Its interfaces may not reference any
custom data types (e.g. ``bigint``, ``tagint``, and so on) that

4
examples/COUPLE/plugin/liblammpsplugin.h
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@ -24,7 +24,7 @@
* Follow the behavior of regular LAMMPS compilation and assume
* -DLAMMPS_SMALLBIG when no define is set.
*/
#if !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG) && !defined(LAMMPS_SMALLSMALL)
#if !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG)
#define LAMMPS_SMALLBIG
#endif
@ -100,8 +100,6 @@ extern "C" {
#if defined(LAMMPS_BIGBIG)
typedef void (*FixExternalFnPtr)(void *, int64_t, int, int64_t *, double **, double **);
#elif defined(LAMMPS_SMALLSMALL)
typedef void (*FixExternalFnPtr)(void *, int, int, int *, double **, double **);
#else
typedef void (*FixExternalFnPtr)(void *, int64_t, int, int *, double **, double **);
#endif

4
examples/plugins/LAMMPSInterfaceCXX.cmake
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@ -131,8 +131,8 @@ endif()
################
# integer size selection
set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallsmall: all 32-bit, smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)")
set(LAMMPS_SIZES_VALUES smallbig bigbig smallsmall)
set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)")
set(LAMMPS_SIZES_VALUES smallbig bigbig)
set_property(CACHE LAMMPS_SIZES PROPERTY STRINGS ${LAMMPS_SIZES_VALUES})
validate_option(LAMMPS_SIZES LAMMPS_SIZES_VALUES)
string(TOUPPER ${LAMMPS_SIZES} LAMMPS_SIZES)

66
fortran/lammps.f90
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@ -334,14 +334,6 @@ MODULE LIBLAMMPS
! Interface templates for fix external callbacks
ABSTRACT INTERFACE
SUBROUTINE external_callback_smallsmall(caller, timestep, ids, x, fexternal)
IMPORT :: c_int, c_double
CLASS(*), INTENT(INOUT) :: caller
INTEGER(c_int), INTENT(IN) :: timestep
INTEGER(c_int), DIMENSION(:), INTENT(IN) :: ids
REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x
REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: fexternal
END SUBROUTINE external_callback_smallsmall
SUBROUTINE external_callback_smallbig(caller, timestep, ids, x, fexternal)
IMPORT :: c_int, c_double, c_int64_t
CLASS(*), INTENT(INOUT) :: caller
@ -363,8 +355,6 @@ MODULE LIBLAMMPS
! Derived type for fix external callback data
TYPE fix_external_data
CHARACTER(LEN=:), ALLOCATABLE :: id
PROCEDURE(external_callback_smallsmall), NOPASS, POINTER :: &
callback_smallsmall => NULL()
PROCEDURE(external_callback_smallbig), NOPASS, POINTER :: &
callback_smallbig => NULL()
PROCEDURE(external_callback_bigbig), NOPASS, POINTER :: &
@ -2262,7 +2252,7 @@ CONTAINS
CALL lammps_free(Cname)
END SUBROUTINE lmp_scatter_atoms_subset_double
! equivalent function to lammps_gather_bonds (LAMMPS_SMALLSMALL or SMALLBIG)
! equivalent function to lammps_gather_bonds (LAMMPS_SMALLBIG)
SUBROUTINE lmp_gather_bonds_small(self, data)
CLASS(lammps), INTENT(IN) :: self
INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data
@ -2304,7 +2294,7 @@ CONTAINS
CALL lammps_gather_bonds(self%handle, Cdata)
END SUBROUTINE lmp_gather_bonds_big
! equivalent function to lammps_gather_angles (LAMMPS_SMALLSMALL or SMALLBIG)
! equivalent function to lammps_gather_angles (LAMMPS_SMALLBIG)
SUBROUTINE lmp_gather_angles_small(self, data)
CLASS(lammps), INTENT(IN) :: self
INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data
@ -2346,7 +2336,7 @@ CONTAINS
CALL lammps_gather_angles(self%handle, Cdata)
END SUBROUTINE lmp_gather_angles_big
! equivalent function to lammps_gather_dihedrals (LAMMPS_SMALLSMALL or SMALLBIG)
! equivalent function to lammps_gather_dihedrals (LAMMPS_SMALLBIG)
SUBROUTINE lmp_gather_dihedrals_small(self, data)
CLASS(lammps), INTENT(IN) :: self
INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data
@ -2388,7 +2378,7 @@ CONTAINS
CALL lammps_gather_dihedrals(self%handle, Cdata)
END SUBROUTINE lmp_gather_dihedrals_big
! equivalent function to lammps_gather_impropers (LAMMPS_SMALLSMALL or SMALLBIG)
! equivalent function to lammps_gather_impropers (LAMMPS_SMALLBIG)
SUBROUTINE lmp_gather_impropers_small(self, data)
CLASS(lammps), INTENT(IN) :: self
INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data
@ -2763,7 +2753,7 @@ CONTAINS
IF (tagint_size /= 4_c_int .AND. (PRESENT(id) .OR. PRESENT(image))) THEN
CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, &
'Unable to create_atoms; your id/image array types are incompatible&
& with LAMMPS_SMALLBIG and LAMMPS_SMALLSMALL [Fortran/create_atoms]')
& with LAMMPS_SMALLBIG [Fortran/create_atoms]')
END IF
n = SIZE(type, KIND=c_int)
IF (PRESENT(bexpand)) THEN
@ -3360,7 +3350,7 @@ CONTAINS
construct_fix_external_data%id = ' '
END FUNCTION construct_fix_external_data
! equivalent function to lammps_set_fix_external_callback for -DSMALLSMALL
! equivalent function to lammps_set_fix_external_callback
! note that "caller" is wrapped into a fix_external_data derived type along
! with the fix id and the Fortran calling function.
SUBROUTINE lmp_set_fix_external_callback(self, id, callback, caller)
@ -3394,11 +3384,7 @@ CONTAINS
ext_data(this_fix)%id = id
ext_data(this_fix)%lammps_instance => self
IF (SIZE_TAGINT == 4_c_int .AND. SIZE_BIGINT == 4_c_int) THEN
! -DSMALLSMALL
c_callback = C_FUNLOC(callback_wrapper_smallsmall)
CALL set_fix_external_callback_smallsmall(this_fix, callback)
ELSE IF (SIZE_TAGINT == 8_c_int .AND. SIZE_BIGINT == 8_c_int) THEN
IF (SIZE_TAGINT == 8_c_int .AND. SIZE_BIGINT == 8_c_int) THEN
! -DBIGBIG
c_callback = C_FUNLOC(callback_wrapper_bigbig)
CALL set_fix_external_callback_bigbig(this_fix, callback)
@ -3420,12 +3406,6 @@ CONTAINS
END SUBROUTINE lmp_set_fix_external_callback
! Wrappers to assign callback pointers with explicit interfaces
SUBROUTINE set_fix_external_callback_smallsmall(id, callback)
INTEGER, INTENT(IN) :: id
PROCEDURE(external_callback_smallsmall) :: callback
ext_data(id)%callback_smallsmall => callback
END SUBROUTINE set_fix_external_callback_smallsmall
SUBROUTINE set_fix_external_callback_smallbig(id, callback)
INTEGER, INTENT(IN) :: id
@ -3450,9 +3430,7 @@ CONTAINS
DO i = 1, SIZE(ext_data) - 1
c_id = f2c_string(ext_data(i)%id)
c_caller = C_LOC(ext_data(i))
IF (SIZE_TAGINT == 4_c_int .AND. SIZE_BIGINT == 4_c_int) THEN
c_callback = C_FUNLOC(callback_wrapper_smallsmall)
ELSE IF (SIZE_TAGINT == 8_c_int .AND. SIZE_BIGINT == 8_c_int) THEN
IF (SIZE_TAGINT == 8_c_int .AND. SIZE_BIGINT == 8_c_int) THEN
c_callback = C_FUNLOC(callback_wrapper_bigbig)
ELSE
c_callback = C_FUNLOC(callback_wrapper_smallbig)
@ -3464,34 +3442,6 @@ CONTAINS
END SUBROUTINE rebind_external_callback_data
! companions to lmp_set_fix_external_callback to change interface
SUBROUTINE callback_wrapper_smallsmall(caller, timestep, nlocal, ids, x, &
fexternal) BIND(C)
TYPE(c_ptr), INTENT(IN), VALUE :: caller
INTEGER(c_int), INTENT(IN), VALUE :: timestep
INTEGER(c_int), INTENT(IN), VALUE :: nlocal
TYPE(c_ptr), INTENT(IN), VALUE :: ids, x, fexternal
TYPE(c_ptr), DIMENSION(:), POINTER :: x0, f0
INTEGER(c_int), DIMENSION(:), POINTER :: f_ids => NULL()
REAL(c_double), DIMENSION(:,:), POINTER :: f_x => NULL(), &
f_fexternal => NULL()
TYPE(fix_external_data), POINTER :: f_caller => NULL()
CALL C_F_POINTER(ids, f_ids, [nlocal])
CALL C_F_POINTER(x, x0, [nlocal])
CALL C_F_POINTER(x0(1), f_x, [3, nlocal])
CALL C_F_POINTER(fexternal, f0, [nlocal])
CALL C_F_POINTER(f0(1), f_fexternal, [3, nlocal])
IF (C_ASSOCIATED(caller)) THEN
CALL C_F_POINTER(caller, f_caller)
CALL f_caller%callback_smallsmall(f_caller%caller, timestep, f_ids, &
f_x, f_fexternal)
ELSE
CALL lmp_error(f_caller%lammps_instance, &
LMP_ERROR_ALL + LMP_ERROR_WORLD, &
'Got null pointer from "caller"; this should never happen;&
& please report a bug')
END IF
END SUBROUTINE callback_wrapper_smallsmall
SUBROUTINE callback_wrapper_smallbig(caller, timestep, nlocal, ids, x, &
fexternal) BIND(C)

4
lib/gpu/Makefile.aurora
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@ -11,8 +11,8 @@ EXTRAMAKE = Makefile.lammps.opencl
# OCL_TUNE = -DCYPRESS_OCL # -- Uncomment for AMD Cypress
OCL_TUNE = -DGENERIC_OCL # -- Uncomment for generic device
# this setting should match LAMMPS Makefile
# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
# this setting should match the LAMMPS Makefile
# either LAMMPS_SMALLBIG (default) or LAMMPS_BIGBIG
LMP_INC = -DLAMMPS_SMALLBIG

4
lib/gpu/Makefile.cuda
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@ -11,8 +11,8 @@ ifeq ($(CUDA_HOME),)
CUDA_HOME = /usr/local/cuda
endif
# this setting should match LAMMPS Makefile
# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
# this setting should match the LAMMPS Makefile
# either LAMMPS_SMALLBIG (default) or LAMMPS_BIGBIG
LMP_INC = -DLAMMPS_SMALLBIG

4
lib/gpu/Makefile.cuda_mps
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@ -11,8 +11,8 @@ ifeq ($(CUDA_HOME),)
CUDA_HOME = /usr/local/cuda
endif
# this setting should match LAMMPS Makefile
# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
# this setting should match the LAMMPS Makefile
# either LAMMPS_SMALLBIG (default) or LAMMPS_BIGBIG
LMP_INC = -DLAMMPS_SMALLBIG

4
lib/gpu/Makefile.hip
View File

@ -7,8 +7,8 @@
# - change HIP_ARCH for your GPU
# ------------------------------------------------------------------------- */
# this setting should match LAMMPS Makefile
# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
# this setting should match the LAMMPS Makefile
# either LAMMPS_SMALLBIG (default) or LAMMPS_BIGBIG
LMP_INC = -DLAMMPS_SMALLBIG

4
lib/gpu/Makefile.linux
View File

@ -51,8 +51,8 @@ CUDA_ARCH = -arch=sm_60
# Hopper hardware
#CUDA_ARCH = -arch=sm_90
# this setting should match LAMMPS Makefile
# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
# this setting should match the LAMMPS Makefile
# either LAMMPS_SMALLBIG (default) or LAMMPS_BIGBIG
LMP_INC = -DLAMMPS_SMALLBIG

4
lib/gpu/Makefile.linux_multi
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@ -51,8 +51,8 @@ CUDA_CODE = -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compu
CUDA_ARCH += $(CUDA_CODE)
# this setting should match LAMMPS Makefile
# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
# this setting should match the LAMMPS Makefile
# either LAMMPS_SMALLBIG (default) or LAMMPS_BIGBIG
LMP_INC = -DLAMMPS_SMALLBIG

4
lib/gpu/Makefile.linux_opencl
View File

@ -6,8 +6,8 @@
EXTRAMAKE = Makefile.lammps.opencl
# this setting should match LAMMPS Makefile
# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
# this setting should match the LAMMPS Makefile
# either LAMMPS_SMALLBIG (default) or LAMMPS_BIGBIG
LMP_INC = -DLAMMPS_SMALLBIG

4
lib/gpu/Makefile.oneapi
View File

@ -6,8 +6,8 @@
EXTRAMAKE = Makefile.lammps.opencl
# this setting should match LAMMPS Makefile
# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
# this setting should match the LAMMPS Makefile
# either LAMMPS_SMALLBIG (default) or LAMMPS_BIGBIG
LMP_INC = -DLAMMPS_SMALLBIG

4
lib/gpu/Makefile.oneapi_prof
View File

@ -6,8 +6,8 @@
EXTRAMAKE = Makefile.lammps.opencl
# this setting should match LAMMPS Makefile
# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
# this setting should match the LAMMPS Makefile
# either LAMMPS_SMALLBIG (default) or LAMMPS_BIGBIG
LMP_INC = -DLAMMPS_SMALLBIG

4
lib/gpu/Makefile.serial
View File

@ -45,8 +45,8 @@ CUDA_ARCH = -arch=sm_60
#CUDA_ARCH = -arch=sm_80
#CUDA_ARCH = -arch=sm_86
# this setting should match LAMMPS Makefile
# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
# this setting should match the LAMMPS Makefile
# either LAMMPS_SMALLBIG (default) or LAMMPS_BIGBIG
LMP_INC = -DLAMMPS_SMALLBIG

8
lib/gpu/README
View File

@ -136,10 +136,10 @@ IMPORTANT: If you re-build the library, e.g. for a different precision
Makefile.linux clean, to ensure all previous derived files are removed
before the new build is done.
NOTE: The system-specific setting LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG,
or LAMMPS_SMALLSMALL if specified when building LAMMPS (i.e. in
src/MAKE/Makefile.foo) should be consistent with that specified
when building libgpu.a (i.e. by LMP_INC in the lib/gpu/Makefile.bar).
NOTE: The system-specific setting LAMMPS_SMALLBIG (default) or LAMMPS_BIGBIG
- if specified when building LAMMPS (i.e. in src/MAKE/Makefile.foo) -
should be consistent with that specified when building libgpu.a (i.e.
by LMP_INC in the lib/gpu/Makefile.bar).
------------------------------------------------------------------------------

6
lib/gpu/lal_amoeba.cu
View File

@ -23,9 +23,6 @@
#include "inttypes.h"
#define tagint int64_t
#endif
#ifdef LAMMPS_SMALLSMALL
#define tagint int
#endif
#ifndef _DOUBLE_DOUBLE
_texture( pos_tex,float4);
_texture( q_tex,float);
@ -43,9 +40,6 @@ _texture( q_tex,int2);
#ifdef LAMMPS_BIGBIG
#define tagint long
#endif
#ifdef LAMMPS_SMALLSMALL
#define tagint int
#endif
#endif // defined(NV_KERNEL) || defined(USE_HIP)

6
lib/gpu/lal_hippo.cu
View File

@ -23,9 +23,6 @@
#include "inttypes.h"
#define tagint int64_t
#endif
#ifdef LAMMPS_SMALLSMALL
#define tagint int
#endif
#ifndef _DOUBLE_DOUBLE
_texture( pos_tex,float4);
_texture( q_tex,float);
@ -43,9 +40,6 @@ _texture( q_tex,int2);
#ifdef LAMMPS_BIGBIG
#define tagint long
#endif
#ifdef LAMMPS_SMALLSMALL
#define tagint int
#endif
#endif // defined(NV_KERNEL) || defined(USE_HIP)

6
lib/gpu/lal_lj_tip4p_long.cu
View File

@ -27,9 +27,6 @@
#define tagint int64_t
#endif
#endif
#ifdef LAMMPS_SMALLSMALL
#define tagint int
#endif
#ifndef _DOUBLE_DOUBLE
_texture( pos_tex,float4);
_texture( q_tex,float);
@ -50,9 +47,6 @@ _texture( q_tex,int2);
#define tagint int64_t
#endif
#endif
#ifdef LAMMPS_SMALLSMALL
#define tagint int
#endif
#define pos_tex x_
#define q_tex q_
#endif

6
lib/gpu/lal_neighbor_gpu.cu
View File

@ -28,9 +28,6 @@
#define tagint int64_t
#endif
#endif
#ifdef LAMMPS_SMALLSMALL
#define tagint int
#endif
#ifndef _DOUBLE_DOUBLE
_texture( pos_tex,float4);
#else
@ -140,9 +137,6 @@ __kernel void kernel_calc_cell_counts(const unsigned *restrict cell_id,
#ifdef LAMMPS_BIGBIG
#define tagint long
#endif
#ifdef LAMMPS_SMALLSMALL
#define tagint int
#endif
#endif
__kernel void transpose(__global tagint *restrict out,

7
lib/gpu/lal_precision.h
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@ -150,8 +150,7 @@ enum{SPHERE_SPHERE,SPHERE_ELLIPSE,ELLIPSE_SPHERE,ELLIPSE_ELLIPSE};
// default to 32-bit smallint and other ints, 64-bit bigint:
// same as defined in src/lmptype.h
#if !defined(LAMMPS_SMALLSMALL) && !defined(LAMMPS_BIGBIG) && \
!defined(LAMMPS_SMALLBIG)
#if !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG)
#define LAMMPS_SMALLBIG
#endif
@ -164,9 +163,5 @@ typedef int tagint;
typedef int64_t tagint;
#define OCL_INT_TYPE "-DLAMMPS_BIGBIG"
#endif
#ifdef LAMMPS_SMALLSMALL
typedef int tagint;
#define OCL_INT_TYPE "-DLAMMPS_SMALLSMALL"
#endif
#endif // LAL_PRECISION_H

3
lib/gpu/lal_preprocessor.h
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@ -406,7 +406,6 @@ ucl_inline int sbmask15(int j) { return j >> SBBITS15 & 7; };
// default to 32-bit smallint and other ints, 64-bit bigint:
// same as defined in src/lmptype.h
#if !defined(LAMMPS_SMALLSMALL) && !defined(LAMMPS_BIGBIG) && \
!defined(LAMMPS_SMALLBIG)
#if !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG)
#define LAMMPS_SMALLBIG
#endif

2
src/info.cpp
View File

@ -304,8 +304,6 @@ void Info::command(int narg, char **arg)
fputs("-DLAMMPS_BIGBIG\n",out);
#elif defined(LAMMPS_SMALLBIG)
fputs("-DLAMMPS_SMALLBIG\n",out);
#else // defined(LAMMPS_SMALLSMALL)
fputs("-DLAMMPS_SMALLSMALL\n",out);
#endif
if (has_gzip_support()) utils::print(out,"\n{}\n",platform::compress_info());

7
src/lammps.cpp
View File

@ -694,11 +694,6 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
sizeof(tagint) != 8 || sizeof(bigint) != 8)
error->all(FLERR,"Small to big integers are not sized correctly");
#endif
#ifdef LAMMPS_SMALLSMALL
if (sizeof(smallint) != 4 || sizeof(imageint) != 4 ||
sizeof(tagint) != 4 || sizeof(bigint) != 4)
error->all(FLERR,"Small to big integers are not sized correctly");
#endif
// create Kokkos class if KOKKOS installed, unless explicitly switched off
// instantiation creates dummy Kokkos class if KOKKOS is not installed
@ -1487,8 +1482,6 @@ void LAMMPS::print_config(FILE *fp)
fputs("-DLAMMPS_BIGBIG\n",fp);
#elif defined(LAMMPS_SMALLBIG)
fputs("-DLAMMPS_SMALLBIG\n",fp);
#else // defined(LAMMPS_SMALLSMALL)
fputs("-DLAMMPS_SMALLSMALL\n",fp);
#endif
utils::print(fp,"sizeof(smallint): {}-bit\n"

2
src/library.h
View File

@ -24,7 +24,7 @@
/* We follow the behavior of regular LAMMPS compilation and assume
* -DLAMMPS_SMALLBIG when no define is set. */
#if !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG) && !defined(LAMMPS_SMALLSMALL)
#if !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG)
#define LAMMPS_SMALLBIG
#endif

42
src/lmptype.h
View File

@ -80,10 +80,16 @@ static constexpr uint32_t MEMCPYMASK = (static_cast<uint32_t>(1) << 31) - 1U;
// default to 32-bit smallint and other ints, 64-bit bigint
#if !defined(LAMMPS_SMALLSMALL) && !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG)
#if !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG)
#define LAMMPS_SMALLBIG
#endif
// we no longer support LAMMPS_SMALLSMALL
#if defined(LAMMPS_SMALLSMALL)
#error LAMMPS no longer supports -DLAMMPS_SMALLSMALL
#endif
// allow user override of LONGLONG to LONG, necessary for some machines/MPI
#ifdef LAMMPS_LONGLONG_TO_LONG
@ -162,40 +168,6 @@ typedef int64_t bigint;
#endif
// for machines that do not support 64-bit ints
// 32-bit smallint/imageint/tagint/bigint
#ifdef LAMMPS_SMALLSMALL
typedef int smallint;
typedef int imageint;
typedef int tagint;
typedef int bigint;
#define MAXSMALLINT INT_MAX
#define MAXTAGINT INT_MAX
#define MAXBIGINT INT_MAX
#define MAXDOUBLEINT INT_MAX
#define MPI_LMP_TAGINT MPI_INT
#define MPI_LMP_IMAGEINT MPI_INT
#define MPI_LMP_BIGINT MPI_INT
#define TAGINT_FORMAT "%d"
#define BIGINT_FORMAT "%d"
#define LAMMPS_TAGINT LAMMPS_INT
#define LAMMPS_TAGINT_2D LAMMPS_INT_2D
#define LAMMPS_BIGINT LAMMPS_INT
#define LAMMPS_BIGINT_2D LAMMPS_INT_2D
#define IMGMASK 1023
#define IMGMAX 512
#define IMGBITS 10
#define IMG2BITS 20
#endif
/** Data structure for packing 32-bit and 64-bit integers
* into double (communication) buffers
*

8
tools/binary2txt.cpp
View File

@ -23,7 +23,7 @@
#include <cstring>
// these must match settings in src/lmptype.h which builds LAMMPS with
// -DLAMMPS_SMALLBIG (the default), -DLAMMPS_BIGBIG, or -DLAMMPS_SMALLSMALL
// -DLAMMPS_SMALLBIG (the default) or -DLAMMPS_BIGBIG
// you can edit the tools/Makefile to enforce the same setting
// for the build of binary2txt, e.g.
// g++ -g -DLAMMPS_BIGBIG binarytxt.o -o binary2txt
@ -36,7 +36,7 @@
#define PRId64 "ld"
#endif
#if !defined(LAMMPS_SMALLSMALL) && !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG)
#if !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG)
#define LAMMPS_SMALLBIG
#endif
@ -44,10 +44,6 @@
typedef int tagint;
typedef int64_t bigint;
#define BIGINT_FORMAT "%" PRId64
#elif defined(LAMMPS_SMALLSMALL)
typedef int tagint;
typedef int bigint;
#define BIGINT_FORMAT "%d"
#else /* LAMMPS_BIGBIG */
typedef int64_t tagint;
typedef int64_t bigint;

5
unittest/c-library/test_library_external.cpp
View File

@ -14,10 +14,7 @@ using ::testing::HasSubstr;
using ::testing::StartsWith;
extern "C" {
#ifdef LAMMPS_SMALLSMALL
typedef int32_t step_t;
typedef int32_t tag_t;
#elif LAMMPS_SMALLBIG
#if LAMMPS_SMALLBIG
using step_t = int64_t;
using tag_t = int32_t;
#else

16
unittest/c-library/test_library_properties.cpp
View File

@ -127,15 +127,9 @@ TEST_F(LibraryProperties, thermo)
const char *key = (const char *)lammps_last_thermo(lmp, "keyword", 0);
EXPECT_THAT(key, StrEq("Step"));
ival = *(int *)lammps_last_thermo(lmp, "type", 0);
#if defined(LAMMPS_SMALLSMALL)
EXPECT_EQ(ival, LAMMPS_INT);
ival = *(int *)lammps_last_thermo(lmp, "data", 0);
EXPECT_EQ(ival, 2);
#else
EXPECT_EQ(ival, LAMMPS_INT64);
bval = *(bigint *)lammps_last_thermo(lmp, "data", 0);
EXPECT_EQ(bval, 2);
#endif
key = (const char *)lammps_last_thermo(lmp, "keyword", 1);
EXPECT_THAT(key, StrEq("Temp"));
@ -253,11 +247,7 @@ TEST_F(LibraryProperties, box)
TEST_F(LibraryProperties, setting)
{
#if defined(LAMMPS_SMALLSMALL)
EXPECT_EQ(lammps_extract_setting(lmp, "bigint"), 4);
#else
EXPECT_EQ(lammps_extract_setting(lmp, "bigint"), 8);
#endif
#if defined(LAMMPS_BIGBIG)
EXPECT_EQ(lammps_extract_setting(lmp, "tagint"), 8);
EXPECT_EQ(lammps_extract_setting(lmp, "imageint"), 8);
@ -375,15 +365,9 @@ TEST_F(LibraryProperties, global)
char *c_ptr = (char *)lammps_extract_global(lmp, "units");
EXPECT_THAT(c_ptr, StrEq("real"));
#if defined(LAMMPS_SMALLSMALL)
EXPECT_EQ(lammps_extract_global_datatype(lmp, "ntimestep"), LAMMPS_INT);
int *i_ptr = (int *)lammps_extract_global(lmp, "ntimestep");
EXPECT_EQ((*i_ptr), 2);
#else
EXPECT_EQ(lammps_extract_global_datatype(lmp, "ntimestep"), LAMMPS_INT64);
auto *b_ptr = (int64_t *)lammps_extract_global(lmp, "ntimestep");
EXPECT_EQ((*b_ptr), 2);
#endif
EXPECT_EQ(lammps_extract_global_datatype(lmp, "dt"), LAMMPS_DOUBLE);
auto *d_ptr = (double *)lammps_extract_global(lmp, "dt");

18
unittest/fortran/wrap_extract_global.cpp
View File

@ -85,11 +85,7 @@ TEST_F(LAMMPS_extract_global, units)
TEST_F(LAMMPS_extract_global, ntimestep)
{
f_lammps_setup_extract_global();
#ifdef LAMMPS_SMALLSMALL
EXPECT_EQ(f_lammps_extract_global_ntimestep(), 0);
#else
EXPECT_EQ(f_lammps_extract_global_ntimestep_big(), 0l);
#endif
};
TEST_F(LAMMPS_extract_global, dt)
@ -134,17 +130,10 @@ TEST_F(LAMMPS_extract_global, boxprops)
TEST_F(LAMMPS_extract_global, atomprops)
{
f_lammps_setup_extract_global();
#ifdef LAMMPS_SMALLSMALL
EXPECT_EQ(f_lammps_extract_global_natoms(), 2);
EXPECT_EQ(f_lammps_extract_global_nbonds(), 0);
EXPECT_EQ(f_lammps_extract_global_nangles(), 0);
EXPECT_EQ(f_lammps_extract_global_ndihedrals(), 0);
#else
EXPECT_EQ(f_lammps_extract_global_natoms_big(), 2l);
EXPECT_EQ(f_lammps_extract_global_nbonds_big(), 0l);
EXPECT_EQ(f_lammps_extract_global_nangles_big(), 0l);
EXPECT_EQ(f_lammps_extract_global_ndihedrals_big(), 0l);
#endif
EXPECT_EQ(f_lammps_extract_global_ntypes(), 1);
EXPECT_EQ(f_lammps_extract_global_nlocal(), 2);
@ -163,15 +152,8 @@ TEST_F(LAMMPS_extract_global, fullprops)
if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
// This is not currently the world's most convincing test....
f_lammps_setup_full_extract_global();
#ifdef LAMMPS_SMALLSMALL
EXPECT_EQ(f_lammps_extract_global_natoms(), 2);
EXPECT_EQ(f_lammps_extract_global_nbonds(), 0);
EXPECT_EQ(f_lammps_extract_global_nangles(), 0);
EXPECT_EQ(f_lammps_extract_global_ndihedrals(), 0);
#else
EXPECT_EQ(f_lammps_extract_global_natoms_big(), 2l);
EXPECT_EQ(f_lammps_extract_global_nbonds_big(), 0l);
EXPECT_EQ(f_lammps_extract_global_nangles_big(), 0l);
EXPECT_EQ(f_lammps_extract_global_ndihedrals_big(), 0l);
#endif
}

4
unittest/fortran/wrap_get_thermo.cpp
View File

@ -98,11 +98,7 @@ TEST_F(LAMMPS_thermo, last_thermo)
thermostr = (char *)f_lammps_last_thermo_string(6);
EXPECT_STREQ(thermostr, "Press");
free(thermostr);
#if defined(LAMMPS_SMALLSMALL)
EXPECT_EQ(f_lammps_last_thermo_type(1), multitype::LAMMPS_INT);
#else
EXPECT_EQ(f_lammps_last_thermo_type(1), multitype::LAMMPS_INT64);
#endif
EXPECT_EQ(f_lammps_last_thermo_int(1), 15);
EXPECT_EQ(f_lammps_last_thermo_type(2), multitype::LAMMPS_DOUBLE);
EXPECT_EQ(f_lammps_last_thermo_type(3), multitype::LAMMPS_DOUBLE);

4
unittest/fortran/wrap_properties.cpp
View File

@ -77,11 +77,7 @@ TEST_F(LAMMPS_properties, get_mpi_comm)
TEST_F(LAMMPS_properties, extract_setting)
{
#if defined(LAMMPS_SMALLSMALL)
EXPECT_EQ(f_lammps_extract_setting("bigint"), 4);
#else
EXPECT_EQ(f_lammps_extract_setting("bigint"), 8);
#endif
#if defined(LAMMPS_BIGBIG)
EXPECT_EQ(f_lammps_extract_setting("tagint"), 8);
EXPECT_EQ(f_lammps_extract_setting("imageint"), 8);

10
unittest/utils/test_lmptype.cpp
View File

@ -25,11 +25,7 @@ TEST(Types, ubuf)
double buf[3];
double d1 = 0.1;
int i1 = -10;
#if defined(LAMMPS_SMALLSMALL)
bigint b1 = 2048;
#else
bigint b1 = (1L << 58) + (1L << 50);
#endif
buf[0] = d1;
buf[1] = ubuf(i1).d;
buf[2] = ubuf(b1).d;
@ -58,11 +54,7 @@ TEST(Types, multitype)
EXPECT_EQ(m[1].type, multitype::LAMMPS_INT);
EXPECT_EQ(m[2].type, multitype::LAMMPS_DOUBLE);
#if defined(LAMMPS_SMALLSMALL)
EXPECT_EQ(m[3].type, multitype::LAMMPS_INT);
#else
EXPECT_EQ(m[3].type, multitype::LAMMPS_INT64);
#endif
EXPECT_EQ(m[4].type, multitype::LAMMPS_INT);
EXPECT_EQ(m[5].type, multitype::LAMMPS_DOUBLE);
EXPECT_EQ(m[6].type, multitype::LAMMPS_NONE);
@ -71,9 +63,7 @@ TEST(Types, multitype)
EXPECT_EQ(m[1].data.i, i1);
EXPECT_EQ(m[2].data.d, d1);
#if !defined(LAMMPS_SMALLSMALL)
EXPECT_EQ(m[3].data.b, -((1L << 40) + (1L << 50)));
#endif
EXPECT_EQ(m[4].data.i, -1023);
EXPECT_EQ(m[5].data.d, -2.225);
}