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kspace refactor compiles for KSPACE and USER-OMP

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This commit is contained in:
Axel Kohlmeyer
2018-10-19 15:11:37 -04:00
parent 9090fd0255
commit 2f52eee6bf
32 changed files with 92 additions and 60 deletions
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14
src/KSPACE/pppm.cpp
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@ -64,7 +64,7 @@ enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};
/* ---------------------------------------------------------------------- */
PPPM::PPPM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg),
PPPM::PPPM(LAMMPS *lmp) : KSpace(lmp),
factors(NULL), density_brick(NULL), vdx_brick(NULL), vdy_brick(NULL), vdz_brick(NULL),
u_brick(NULL), v0_brick(NULL), v1_brick(NULL), v2_brick(NULL), v3_brick(NULL),
v4_brick(NULL), v5_brick(NULL), greensfn(NULL), vg(NULL), fkx(NULL), fky(NULL),
@ -78,14 +78,10 @@ PPPM::PPPM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg),
peratom_allocate_flag = 0;
group_allocate_flag = 0;
if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm command");
pppmflag = 1;
group_group_enable = 1;
triclinic = domain->triclinic;
accuracy_relative = fabs(force->numeric(FLERR,arg[0]));
nfactors = 3;
factors = new int[nfactors];
factors[0] = 2;
@ -161,6 +157,14 @@ PPPM::PPPM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg),
acons[7][6] = 4887769399.0 / 37838389248.0;
}
/* ---------------------------------------------------------------------- */
void PPPM::settings(int narg, char **arg)
{
if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm command");
accuracy_relative = fabs(force->numeric(FLERR,arg[0]));
}
/* ----------------------------------------------------------------------
free all memory
------------------------------------------------------------------------- */