ICODE-ADC/lammps
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insure cvflag is zero, other tweaks

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This commit is contained in:
Steve Plimpton
2020-11-18 15:05:11 -07:00
parent c62c907281
commit 5691ec3dfd
12 changed files with 26 additions and 19 deletions
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5
src/kspace.cpp
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@ -88,7 +88,7 @@ KSpace::KSpace(LAMMPS *lmp) : Pointers(lmp)
maxeatom = maxvatom = 0;
eatom = nullptr;
vatom = nullptr;
centroidstressatom = NOTAVAIL;
centroidstressflag = CENTROID_NOTAVAIL;
execution_space = Host;
datamask_read = ALL_MASK;
@ -216,7 +216,7 @@ void KSpace::pair_check()
/* ----------------------------------------------------------------------
setup for energy, virial computation
see integrate::ev_set() for bitwise settings of eflag/vflag
set the following flags, values are otherwise 0:
set the following flags, values are otherwise set to 0:
evflag != 0 if any bits of eflag or vflag are set
eflag_global != 0 if ENERGY_GLOBAL bit of eflag set
eflag_atom != 0 if ENERGY_ATOM bit of eflag set
@ -225,6 +225,7 @@ void KSpace::pair_check()
vflag_atom != 0 if VIRIAL_ATOM bit of vflag set
no current support for centroid stress
vflag_either != 0 if vflag_global or vflag_atom is set
evflag_atom != 0 if eflag_atom or vflag_atom is set
------------------------------------------------------------------------- */
void KSpace::ev_setup(int eflag, int vflag, int alloc)