[pull] develop from lammps:develop#164
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The spin/dipole/long pair style and its ewald/dipole/spin and pppm/dipole/spin kspace partners gave dipolar energies that disagreed with spin/dipole/cut and the analytical result, and were not independent of the real-space cutoff when shifting work between the short- and long-range parts. Real-space pair (pair_spin_dipole_long): - compute_long: the screened dipolar field is B2*r^2*(sj.eij)*eij - B1*sj. The r^2 (rsq) factor on the B2 term was missing, which corrupted both the precession field and the energy (evdwl = -0.5*hbar*sp.fmi). With the fix this reduces to compute_dipolar in the cut style as g_ewald -> 0. - compute_long_mech was accumulated into fmi instead of fi (so there were no real-space mechanical forces at all), and was missing the r^2 factor on the (si.eij)(sj.eij) term, the overall factor of r, and the sign. Both helpers now take rsq. - The pair virial was tallied with rij = x_j - x_i instead of x_i - x_j, giving the wrong sign (attractive pairs reported positive pressure) and preventing cancellation against the reciprocal-space virial. The same one-line sign fix is applied to spin/dipole/cut. - write_restart/read_restart wrote/read the double cutoff with sizeof(int). Reciprocal space (ewald_dipole_spin, pppm_dipole_spin): - fm_long (the kspace precession contribution) was missing the per-atom spin norm sp[i][3]; ewald additionally had the wrong sign. The slab corrections used spscale instead of spscale2 and also dropped sp[i][3]. - mu_0 was 785.15 in the kspace styles but 784.15 in the pair styles, so the real- and reciprocal-space prefactors did not match. - mu2 used in the g_ewald estimate dropped the mub2mu0 prefactor. Verified on the issue reproducer and periodic spin lattices that the total energy, mechanical forces, and pressure are independent of the real-space cutoff and of g_ewald, that spin/dipole/long now matches spin/dipole/cut and the analytical dipolar energy, and that pppm/dipole/spin converges to ewald/dipole/spin. https://claude.ai/code/session_017vJXz7igWW7Rv1hnLgGmgM Co-authored-by: stanmoore1 <stanmoore1@gmail.com> Co-authored-by: Claude <noreply@anthropic.com>
Coverity Scan flagged 13 constructors with uninitialized pointer
members ("Uninitialized pointer field"). Per the LAMMPS coding standard
(doc/src/Modify_style.rst, Developer_write_bond.rst) all class-member
pointers must be initialized to nullptr in the constructor, so that
destructor deallocation is always safe and a style that is destroyed and
recreated (for example after an exception) does not free a stale pointer.
On a fresh process the first heap pages happen to be zero, which masks
the omission; on reused pages an uninitialized member pointer is garbage
and the destructor's delete/memory->destroy becomes a double free or
segfault.
The fix uses member initializer lists in header declaration order (so no
-Wreorder warnings at high warning levels) and folds in any pre-existing
in-body nullptr assignments.
Affected styles: pair coul/esp, lj/cut/coul/esp, lj/cut/soft/gapsys,
bondval, bondval/vec, oxdna3/xstk, ldd; angle/dihedral class2xe;
fix gemc, granular/mdr, surface/local; pair surf/granular.
Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the MOLECULE package: 18 bond/angle/dihedral/improper/pair styles left coefficient and table pointer members uninitialized in their constructors. Per the LAMMPS coding standard all class-member pointers must be set to nullptr in the constructor so that a destructor running after a partially-constructed object (e.g. an exception during setup, or a deleted-then-recreated style) frees only nullptr instead of an indeterminate address. Pointers are added to the constructor initializer list in declaration order (-Wreorder clean). The table styles (angle/bond/dihedral) keep their existing "tables = nullptr" body assignment and only gain the previously-missed theta0/r0/tabindex members; pair_hbond/dreiding/lj gains donor/acceptor/ type2param (its Param *params was already nulled). Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the ASPHERE package (9 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the BOCS package (1 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the BODY package (7 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the CG-DNA package (12 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the CLASS2 package (7 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the COLLOID package (5 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the DIELECTRIC package (9 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the DIPOLE package (4 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the DPD-BASIC package (2 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the DPD-MESO package (5 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the DPD-REACT package (4 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the DPD-SMOOTH package (1 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the DRUDE package (4 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the EFF package (3 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the FEP package (10 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the GRANULAR package (6 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the KSPACE package (8 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the MANYBODY package (10 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the MC package (4 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the OPENMP package (1 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the QEQ package (1 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the REAXFF package (5 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the REPLICA package (12 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the RIGID package (1 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the SHOCK package (1 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the SPIN package (11 file(s)): the constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean). This makes a destructor that runs on a partially-constructed object (e.g. after an exception during setup, or a deleted-then-recreated style) free only nullptr instead of an indeterminate address, per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the AMOEBA package (3 file(s)): constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean), so a destructor on a partially-constructed object frees only nullptr per the coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the BPM package (1 file(s)): constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean), so a destructor on a partially-constructed object frees only nullptr per the coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the ELECTRODE package (2 file(s)): constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean), so a destructor on a partially-constructed object frees only nullptr per the coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
…tors Coverity "Uninitialized pointer field" defects in the EXTRA-COMPUTE package (7 file(s)): constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean), so a destructor on a partially-constructed object frees only nullptr per the coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the EXTRA-FIX package (11 file(s)): constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean), so a destructor on a partially-constructed object frees only nullptr per the coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
…ctors Coverity "Uninitialized pointer field" defects in the EXTRA-MOLECULE package (17 file(s)): constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean), so a destructor on a partially-constructed object frees only nullptr per the coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the EXTRA-PAIR package (29 file(s)): constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean), so a destructor on a partially-constructed object frees only nullptr per the coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the INTERLAYER package (5 file(s)): constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean), so a destructor on a partially-constructed object frees only nullptr per the coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the MACHDYN package (4 file(s)): constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean), so a destructor on a partially-constructed object frees only nullptr per the coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the MANIFOLD package (1 file(s)): constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean), so a destructor on a partially-constructed object frees only nullptr per the coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the MESONT package (2 file(s)): constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean), so a destructor on a partially-constructed object frees only nullptr per the coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the MISC package (3 file(s)): constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean), so a destructor on a partially-constructed object frees only nullptr per the coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the ML-SNAP package (3 file(s)): constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean), so a destructor on a partially-constructed object frees only nullptr per the coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the MOFFF package (5 file(s)): constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean), so a destructor on a partially-constructed object frees only nullptr per the coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the PERI package (1 file(s)): constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean), so a destructor on a partially-constructed object frees only nullptr per the coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the PHONON package (2 file(s)): constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean), so a destructor on a partially-constructed object frees only nullptr per the coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the RHEO package (5 file(s)): constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean), so a destructor on a partially-constructed object frees only nullptr per the coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the SMTBQ package (1 file(s)): constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean), so a destructor on a partially-constructed object frees only nullptr per the coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the SPH package (8 file(s)): constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean), so a destructor on a partially-constructed object frees only nullptr per the coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in the YAFF package (7 file(s)): constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean), so a destructor on a partially-constructed object frees only nullptr per the coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Coverity "Uninitialized pointer field" defects in core src/ classes (70 file(s)): constructor initializer lists now null every previously-uninitialized class-member pointer, in declaration order (-Wreorder clean), so a destructor on a partially-constructed object (e.g. after a setup exception) frees only nullptr per the LAMMPS coding standard. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
A first automated sweep skipped a few constructors whose declarations defeat simple parsing. Add the missing nullptr initializers (declaration order, -Wreorder clean): - npair.cpp: atom2bin and binatoms_hash_multi (the latter a pointer to a templated container whose embedded commas hid it from the parser). - neighbor.cpp: corners, a pointer-to-array member (double (*corners)[...]). - fix_shardlow.cpp: list (its sibling v_t0 is a double (*)[3] member that confused the initializer-order analysis). - compute_entropy_atom.cpp / compute_erotate_asphere.cpp: list and avec_ellipsoid/avec_line/avec_tri (constructors whose class name is split across two source lines). Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
The sweep that added the nullptr initializers left each constructor's opening brace on the same line as the now multi-line initializer list. Normalize the affected constructors to the project's clang-format style: opening brace on its own line, initializer list reflowed at the 99-column limit. clang-format-clean files were reformatted with "clang-format --lines" limited to the constructor range; clang-format-off files (where clang-format is a no-op) had the brace moved with an equivalent text edit. No non-constructor code is changed. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
The automated pointer-init pass misclassified six class members that are
arrays of pointers (T *name[N]) as scalar pointers and emitted name(nullptr)
initializers, which do not compile (cannot assign nullptr to an array type):
src/DPD-REACT/fix_rx.cpp diagnosticCounterPerODE (int *[5])
src/fix_wall_reflect.cpp varstr (char *[6])
src/GRANULAR/granular_model.cpp sub_models (GranSubMod *[])
src/min_hftn.cpp _daAVectors, _daExtraAtom, _daExtraGlobal (double *[])
Use value-initialization name{} instead, which zero-initializes every
element to nullptr and is valid for array types. For min_hftn this also
closes a genuine gap: the body loop nulled _daExtraGlobal only from index 1
and never touched _daAVectors, so those elements were previously
uninitialized.
Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HrAVWctE6TRM5n875zpBnu
Fix long-range spin dipole energy, forces, and pressure (issue #4717)
Initialize uninitialized class-member pointers in constructors (Coverity)
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