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Make compute stress/mop/profile compatible with 2D systems

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Issue an error if the stress is requested in the Z direction for 2D systems
The normalizing 'area' is the length of the opposite cartesian direction
This commit is contained in:
Evangelos Voyiatzis
2024-05-04 20:07:08 +02:00
committed by GitHub
parent 541680c798
commit e42aff54f9
1 changed files with 10 additions and 7 deletions
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17
src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp
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@ -133,8 +133,8 @@ ComputeStressMopProfile::ComputeStressMopProfile(LAMMPS *lmp, int narg, char **a
// 3D only
if (domain->dimension < 3)
error->all(FLERR, "Compute stress/mop/profile incompatible with simulation dimension");
if (domain->dimension == 2 && dir == Z)
error->all(FLERR, "Compute stress/mop/profile incompatible with Z in 2d system");
// orthogonal simulation box
@ -198,11 +198,14 @@ void ComputeStressMopProfile::init()
ftm2v = force->ftm2v;
// plane area
area = 1;
int i;
for (i = 0; i < 3; i++) {
if (i != dir) area = area * domain->prd[i];
if (domain->dimension == 3) {
area = 1;
int i;
for (i = 0; i < 3; i++) {
if (i != dir) area = area * domain->prd[i];
}
} else {
area = (dir == X) ? domain->prd[1] : domain->prd[0];
}
// timestep Value