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Releasing MSM "v2" for LAMMPS.

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8830 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
pscrozi
2012-10-01 17:46:55 +00:00
parent 6d58f5840d
commit f88ddd343c
2 changed files with 1428 additions and 215 deletions
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1602
src/KSPACE/msm.cpp
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41
src/KSPACE/msm.h
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@ -55,17 +55,27 @@ class MSM : public KSpace {
int *nxhi_out,*nyhi_out,*nzhi_out;
int *nxlo_ghost,*nxhi_ghost,*nylo_ghost;
int *nyhi_ghost,*nzlo_ghost,*nzhi_ghost;
int *ngrid;
int nxlo_direct,nxhi_direct,nylo_direct;
int nyhi_direct,nzlo_direct,nzhi_direct;
int nmax_direct;
int nlower,nupper;
int ngrid,nbuf;
int nbuf,nbuf_peratom;
int peratom_allocate_flag;
int levels;
double ****qgrid;
double ****egrid;
double ****fxgrid,****fygrid,****fzgrid;
double ****v0grid,****v1grid,****v2grid;
double ****v3grid,****v4grid,****v5grid;
double **g_direct;
double **dgx_direct,**dgy_direct,**dgz_direct;
double **v0_direct,**v1_direct,**v2_direct;
double **v3_direct,**v4_direct,**v5_direct;
double *buf1,*buf2;
double *buf1,*buf2,*buf3,*buf4;
double **phi1d,**dphi1d;
@ -80,7 +90,9 @@ class MSM : public KSpace {
double estimate_3d_error();
double estimate_total_error();
void allocate();
void allocate_peratom();
void deallocate();
void deallocate_peratom();
void allocate_levels();
void deallocate_levels();
int factorable(int,int&,int&);
@ -89,18 +101,24 @@ class MSM : public KSpace {
void particle_map();
void make_rho();
void ghost_swap(int);
void charge_swap(int);
void potential_swap(int);
void direct(int, int, int);
void restrict(int,int,int);
void prolongate(int,int,int);
void grid_swap(int,double*** &);
void direct_ad(int);
void direct(int);
void direct_peratom(int);
void restriction(int);
void prolongation(int);
void fillbrick_ad_peratom(int);
void fillbrick(int);
void fieldforce_ad();
void fieldforce();
void fieldforce_peratom();
void procs2grid2d(int,int,int,int*,int*);
void compute_phis_and_dphis(const double &, const double &, const double &);
double compute_phi(const double &);
double compute_dphi(const double &);
void get_g_direct();
void get_dg_direct();
void get_virial_direct();
};
}
@ -136,10 +154,15 @@ E: Cannot use slab correction with MSM
Slab correction can only be used with Ewald and PPPM, not MSM
E: MSM order cannot be < 2 or > than %d
E: MSM order cannot be < 4 or > than 10
This is a limitation of the MSM implementation in LAMMPS.
Currently the only available order is 4.
Currently the order may only range from 4 to 10
E: MSM order must be even
Currently the MSM order must be an even number
E: KSpace style is incompatible with Pair style