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continued ork on extract_compute unit tests

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This commit is contained in:
Karl Hammond
2022-09-24 12:04:27 -05:00
parent 69627eee8d
commit 26e269aacd
4 changed files with 25 additions and 98 deletions
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6
doc/src/Fortran.rst
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@ -508,10 +508,10 @@ Procedures Bound to the lammps Derived Type
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int64_t
USE LIBLAMMPS
TYPE(lammps) :: lmp
INTEGER(C_int), POINTER :: nlocal
INTEGER(C_int64_t), POINTER :: ntimestep
INTEGER(C_int), POINTER :: nlocal => NULL()
INTEGER(C_int64_t), POINTER :: ntimestep => NULL()
REAL(C_double), POINTER :: dt => NULL()
CHARACTER(LEN=10) :: units
REAL(C_double), POINTER :: dt
lmp = lammps()
! other commands
nlocal = lmp%extract_global('nlocal')

10
doc/src/Library_properties.rst
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@ -16,8 +16,8 @@ This section documents the following functions:
--------------------
The library interface allows the extraction of different kinds of
information about the active simulation instance and also - in some
cases - to apply modifications to it. This enables combining of a
information about the active simulation instance and also---in some
cases---to apply modifications to it. This enables combining of a
LAMMPS simulation with other processing and simulation methods computed
by the calling code, or by another code that is coupled to LAMMPS via
the library interface. In some cases the data returned is direct
@ -25,9 +25,9 @@ reference to the original data inside LAMMPS, cast to a void pointer.
In that case the data needs to be cast to a suitable pointer for the
calling program to access it, and you may need to know the correct
dimensions and lengths. This also means you can directly change those
value(s) from the calling program, e.g. to modify atom positions. Of
course, this should be done with care. When accessing per-atom data,
please note that this data is the per-processor **local** data and is
value(s) from the calling program (e.g., to modify atom positions). Of
course, changing values should be done with care. When accessing per-atom
data, please note that these data are the per-processor **local** data and are
indexed accordingly. Per-atom data can change sizes and ordering at
every neighbor list rebuild or atom sort event as atoms migrate between
sub-domains and processors.