From 34b023456b6c0b0f57ab7a7fb6d37e03eeee16f9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 2 Apr 2019 15:28:48 -0400 Subject: [PATCH] add message about -DLAMMPS_BIGBIG incompatibility of scatter/gather functions --- doc/src/Howto_library.txt | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/doc/src/Howto_library.txt b/doc/src/Howto_library.txt index 40a8bf0a70..7bbf08a964 100644 --- a/doc/src/Howto_library.txt +++ b/doc/src/Howto_library.txt @@ -166,9 +166,6 @@ void lammps_gather_atoms_subset(void *, char *, int, int, int, int *, void *) void lammps_scatter_atoms(void *, char *, int, int, void *) void lammps_scatter_atoms_subset(void *, char *, int, int, int, int *, void *) :pre -void lammps_create_atoms(void *, int, tagint *, int *, double *, double *, - imageint *, int) :pre - The gather functions collect peratom info of the requested type (atom coords, atom types, forces, etc) from all processors, and returns the same vector of values to each calling processor. The scatter @@ -176,6 +173,11 @@ functions do the inverse. They distribute a vector of peratom values, passed by all calling processors, to individual atoms, which may be owned by different processors. +IMPORTANT NOTE: These functions are not compatible with the +-DLAMMPS_BIGBIG setting when compiling LAMMPS. Dummy functions +that result in an error message and abort will be subsituted +instead of resulting in random crashes and memory corruption. + The lammps_gather_atoms() function does this for all N atoms in the system, ordered by atom ID, from 1 to N. The lammps_gather_atoms_concat() function does it for all N atoms, but @@ -196,6 +198,9 @@ those values to each atom in the system. The lammps_scatter_atoms_subset() function takes a subset of IDs as an argument and only scatters those values to the owning atoms. +void lammps_create_atoms(void *, int, tagint *, int *, double *, double *, + imageint *, int) :pre + The lammps_create_atoms() function takes a list of N atoms as input with atom types and coords (required), an optionally atom IDs and velocities and image flags. It uses the coords of each atom to assign