mirror of https://github.com/lammps/lammps.git
Better MSM parallelization.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9142 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
pscrozi
parent
2a6f6ed9a4
commit
05db562cb2
1178
src/KSPACE/msm.cpp
1178
src/KSPACE/msm.cpp
File diff suppressed because it is too large
Load Diff
|
|
@ -53,16 +53,13 @@ class MSM : public KSpace {
|
|||
int *nxhi_in_d,*nyhi_in_d,*nzhi_in_d;
|
||||
int *nxlo_out,*nylo_out,*nzlo_out;
|
||||
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 peratom_allocate_flag;
|
||||
int levels;
|
||||
|
||||
int levels,cutlevel;
|
||||
|
||||
double ****qgrid;
|
||||
double ****egrid;
|
||||
|
|
@ -75,20 +72,21 @@ class MSM : public KSpace {
|
|||
double **v3_direct,**v4_direct,**v5_direct;
|
||||
|
||||
double **phi1d,**dphi1d;
|
||||
|
||||
class CommGrid *cg;
|
||||
class CommGrid *cg_peratom;
|
||||
|
||||
class CommGrid **cg;
|
||||
class CommGrid **cg_IK;
|
||||
class CommGrid **cg_peratom;
|
||||
int current_level;
|
||||
|
||||
int **part2grid; // storage for particle -> grid mapping
|
||||
int nmax;
|
||||
|
||||
int triclinic; // domain settings, orthog or triclinic
|
||||
double *boxlo;
|
||||
|
||||
void set_grid_global();
|
||||
void set_grid_local();
|
||||
void setup_grid();
|
||||
double estimate_a(double,double);
|
||||
double estimate_cutoff(double,double);
|
||||
double estimate_1d_error(double,double);
|
||||
double estimate_3d_error();
|
||||
double estimate_total_error();
|
||||
|
|
@ -99,32 +97,25 @@ class MSM : public KSpace {
|
|||
void allocate_levels();
|
||||
void deallocate_levels();
|
||||
int factorable(int,int&,int&);
|
||||
void compute_gf_denom();
|
||||
double gf_denom(double, double, double);
|
||||
void particle_map();
|
||||
void make_rho();
|
||||
void ghost_swap(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();
|
||||
|
||||
// grid communication
|
||||
|
||||
// grid communication
|
||||
void pack_forward(int, double *, int, int *);
|
||||
void unpack_forward(int, double *, int, int *);
|
||||
void pack_reverse(int, double *, int, int *);
|
||||
|
|
@ -162,18 +153,22 @@ This feature is not yet supported.
|
|||
|
||||
E: Cannot use slab correction with MSM
|
||||
|
||||
Slab correction can only be used with Ewald and PPPM, not MSM
|
||||
Slab correction can only be used with Ewald and PPPM, not MSM.
|
||||
|
||||
E: MSM order must be 4, 6, 8, or 10
|
||||
|
||||
This is a limitation of the MSM implementation in LAMMPS:
|
||||
This is a limitation of the MSM implementation in LAMMPS:
|
||||
the MSM order can only be 4, 6, 8, or 10.
|
||||
|
||||
E: Cannot (yet) use single precision with MSM (remove -DFFT_SINGLE from Makefile and recompile)
|
||||
|
||||
Single precision cannot be used with MSM.
|
||||
|
||||
E: KSpace style is incompatible with Pair style
|
||||
|
||||
Setting a kspace style requires that a pair style with a long-range
|
||||
Coulombic component be selected that is compatible with MSM. Note
|
||||
that TIP4P is not (yet) supported by MSM
|
||||
that TIP4P is not (yet) supported by MSM.
|
||||
|
||||
E: Cannot use kspace solver on system with no charge
|
||||
|
||||
|
|
@ -184,11 +179,6 @@ E: System is not charge neutral, net charge = %g
|
|||
The total charge on all atoms on the system is not 0.0, which
|
||||
is not valid for MSM.
|
||||
|
||||
W: MSM parallel communication error, try reducing accuracy or number of procs
|
||||
|
||||
Currently only nearest neighbor communication between processors is implemented in MSM.
|
||||
If charge from an atom spans more than one processor domain this error will result.
|
||||
|
||||
E: MSM grid is too large
|
||||
|
||||
The global MSM grid is larger than OFFSET in one or more dimensions.
|
||||
|
|
@ -199,10 +189,21 @@ E: KSpace accuracy must be > 0
|
|||
|
||||
The kspace accuracy designated in the input must be greater than zero.
|
||||
|
||||
W: Number of MSM mesh points increased to be a multiple of 2
|
||||
|
||||
MSM requires that the number of grid points in each direction be a multiple
|
||||
of two and the number of grid points in one or more directions have been
|
||||
adjusted to meet this requirement.
|
||||
|
||||
W: Adjusting Coulombic cutoff for MSM, new cutoff = %g
|
||||
|
||||
The adjust/cutoff command is turned on and the Coulombic cutoff has been
|
||||
adjusted to match the user-specified accuracy.
|
||||
|
||||
E: Out of range atoms - cannot compute MSM
|
||||
|
||||
One or more atoms are attempting to map their charge to a MSM grid
|
||||
point that is not owned by a processor. This is likely for one of two
|
||||
One or more atoms are attempting to map their charge to a MSM grid point
|
||||
that is not owned by a processor. This is likely for one of two
|
||||
reasons, both of them bad. First, it may mean that an atom near the
|
||||
boundary of a processor's sub-domain has moved more than 1/2 the
|
||||
"neighbor skin distance"_neighbor.html without neighbor lists being
|
||||
|
|
@ -215,4 +216,4 @@ outside a processor's sub-domain or even the entire simulation box.
|
|||
This indicates bad physics, e.g. due to highly overlapping atoms, too
|
||||
large a timestep, etc.
|
||||
|
||||
*/
|
||||
*/
|
||||
Loading…
Reference in New Issue