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Merge branch 'develop' into replicate_periodic_box

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This commit is contained in:
Jacob Gissinger
2024-02-13 18:52:43 -05:00
committed by GitHub
parent ad7b5e38ab 254a849a29
commit 0951e28a08
934 changed files with 16454 additions and 10453 deletions
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11
src/replicate.cpp
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@ -28,8 +28,8 @@
using namespace LAMMPS_NS;
#define LB_FACTOR 1.1
#define EPSILON 1.0e-6
static constexpr double LB_FACTOR = 1.1;
static constexpr double EPSILON = 1.0e-6;
/* ---------------------------------------------------------------------- */
@ -57,7 +57,12 @@ void Replicate::command(int narg, char **arg)
error->all(FLERR, "Illegal replication grid {}x{}x{}. All replications must be > 0",
nx, ny, nz);
int nrep = nx*ny*nz;
bigint nrepbig = (bigint) nx * ny * nz;
if (nrepbig > MAXSMALLINT)
error->all(FLERR, "Total # of replica is too large: {}x{}x{} = {}. "
"Please use replicate multiple times", nx, ny, nz, nrepbig);
int nrep = (int) nrepbig;
allnrep[0] = nx;
allnrep[1] = ny;
allnrep[2] = nz;