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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
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49
src/USER-CUDA/pppm_cuda.cpp
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@ -70,9 +70,6 @@ using namespace LAMMPS_NS;
#define LARGE 10000.0
#define EPS_HOC 1.0e-7
#define MIN(a,b) ((a) < (b) ? (a) : (b))
#define MAX(a,b) ((a) > (b) ? (a) : (b))
void printArray(double* data,int nx, int ny, int nz)
{
@ -102,11 +99,11 @@ PPPMCuda::PPPMCuda(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, (narg==2?1:nar
{
cuda = lmp->cuda;
if(cuda == NULL)
error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS..");
error->all(FLERR,"You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS..");
if ((narg > 3)||(narg<1)) error->all("Illegal kspace_style pppm/cuda command");
if ((narg > 3)||(narg<1)) error->all(FLERR,"Illegal kspace_style pppm/cuda command");
#ifndef FFT_CUFFT
error->all("Using kspace_style pppm/cuda without cufft is not possible. Compile with cufft=1 to include cufft. Aborting.");
error->all(FLERR,"Using kspace_style pppm/cuda without cufft is not possible. Compile with cufft=1 to include cufft. Aborting.");
#endif
precision = atof(arg[0]);
if(narg>1)
@ -213,23 +210,23 @@ void PPPMCuda::init()
// error check
if (domain->triclinic)
error->all("Cannot (yet) use PPPMCuda with triclinic box");
if (domain->dimension == 2) error->all("Cannot use PPPMCuda with 2d simulation");
error->all(FLERR,"Cannot (yet) use PPPMCuda with triclinic box");
if (domain->dimension == 2) error->all(FLERR,"Cannot use PPPMCuda with 2d simulation");
if (!atom->q_flag) error->all("Kspace style requires atom attribute q");
if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q");
if (slabflag == 0 && domain->nonperiodic > 0)
error->all("Cannot use nonperiodic boundaries with PPPMCuda");
error->all(FLERR,"Cannot use nonperiodic boundaries with PPPMCuda");
if (slabflag == 1) {
if (domain->xperiodic != 1 || domain->yperiodic != 1 ||
domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1)
error->all("Incorrect boundaries with slab PPPMCuda");
error->all(FLERR,"Incorrect boundaries with slab PPPMCuda");
}
if (order > MAXORDER) {
char str[128];
sprintf(str,"PPPMCuda order cannot be greater than %d",MAXORDER);
error->all(str);
error->all(FLERR,str);
}
// free all arrays previously allocated
@ -240,11 +237,11 @@ void PPPMCuda::init()
qqrd2e = force->qqrd2e;
if (force->pair == NULL)
error->all("KSpace style is incompatible with Pair style");
error->all(FLERR,"KSpace style is incompatible with Pair style");
int itmp=0;
double *p_cutoff = (double *) force->pair->extract("cut_coul",itmp);
if (p_cutoff == NULL)
error->all("KSpace style is incompatible with Pair style");
error->all(FLERR,"KSpace style is incompatible with Pair style");
cutoff = *p_cutoff;
// if kspace is TIP4P, extract TIP4P params from pair style
@ -253,14 +250,14 @@ void PPPMCuda::init()
if (strcmp(force->kspace_style,"pppm/tip4p") == 0) {
if (force->pair == NULL)
error->all("KSpace style is incompatible with Pair style");
error->all(FLERR,"KSpace style is incompatible with Pair style");
double *p_qdist = (double *) force->pair->extract("qdist",itmp);
int *p_typeO = (int *) force->pair->extract("typeO",itmp);
int *p_typeH = (int *) force->pair->extract("typeH",itmp);
int *p_typeA = (int *) force->pair->extract("typeA",itmp);
int *p_typeB = (int *) force->pair->extract("typeB",itmp);
if (!p_qdist || !p_typeO || !p_typeH || !p_typeA || !p_typeB)
error->all("KSpace style is incompatible with Pair style");
error->all(FLERR,"KSpace style is incompatible with Pair style");
qdist = *p_qdist;
typeO = *p_typeO;
typeH = *p_typeH;
@ -268,7 +265,7 @@ void PPPMCuda::init()
int typeB = *p_typeB;
if (force->angle == NULL || force->bond == NULL)
error->all("Bond and angle potentials must be defined for TIP4P");
error->all(FLERR,"Bond and angle potentials must be defined for TIP4P");
double theta = force->angle->equilibrium_angle(typeA);
double blen = force->bond->equilibrium_distance(typeB);
alpha = qdist / (2.0 * cos(0.5*theta) * blen);
@ -289,11 +286,11 @@ void PPPMCuda::init()
qsqsum = tmp;
if (qsqsum == 0.0)
error->all("Cannot use kspace solver on system with no charge");
error->all(FLERR,"Cannot use kspace solver on system with no charge");
if (fabs(qsum) > SMALL && me == 0) {
char str[128];
sprintf(str,"System is not charge neutral, net charge = %g",qsum);
error->warning(str);
error->warning(FLERR,str);
}
// setup FFT grid resolution and g_ewald
@ -305,14 +302,14 @@ void PPPMCuda::init()
while (order > 0) {
if (iteration && me == 0)
error->warning("Reducing PPPMCuda order b/c stencil extends "
error->warning(FLERR,"Reducing PPPMCuda order b/c stencil extends "
"beyond neighbor processor");
iteration++;
set_grid();
if (nx_pppm >= OFFSET || ny_pppm >= OFFSET || nz_pppm >= OFFSET)
error->all("PPPMCuda grid is too large");
error->all(FLERR,"PPPMCuda grid is too large");
// global indices of PPPMCuda grid range from 0 to N-1
// nlo_in,nhi_in = lower/upper limits of the 3d sub-brick of
@ -484,7 +481,7 @@ void PPPMCuda::init()
order--;
}
if (order == 0) error->all("PPPMCuda order has been reduced to 0");
if (order == 0) error->all(FLERR,"PPPMCuda order has been reduced to 0");
//printf("PPPMCuda: order is %i\n");
@ -1395,7 +1392,7 @@ void PPPMCuda::set_grid()
g_ewald = gew2;
fmid = diffpr(h_x,h_y,h_z,q2,acons);
if (f*fmid >= 0.0) error->all("Cannot compute PPPMCuda G");
if (f*fmid >= 0.0) error->all(FLERR,"Cannot compute PPPMCuda G");
rtb = f < 0.0 ? (dgew=gew2-gew1,gew1) : (dgew=gew1-gew2,gew2);
ncount = 0;
while (fabs(dgew) > SMALL && fmid != 0.0) {
@ -1404,7 +1401,7 @@ void PPPMCuda::set_grid()
fmid = diffpr(h_x,h_y,h_z,q2,acons);
if (fmid <= 0.0) rtb = g_ewald;
ncount++;
if (ncount > LARGE) error->all("Cannot compute PPPMCuda G");
if (ncount > LARGE) error->all(FLERR,"Cannot compute PPPMCuda G");
}
}
@ -1449,7 +1446,7 @@ void PPPMCuda::make_power_of_prime(int* n)
{
if((precisionmodify!='+')&&(precisionmodify!='-')&&(precisionmodify!='c'))
{error->all("Unknown Option for PPPMCuda, assumeing '='");return;}
{error->all(FLERR,"Unknown Option for PPPMCuda, assumeing '='");return;}
int oldn=*n;
int* primelist=new int[1000];
int count=0;
@ -1555,7 +1552,7 @@ void PPPMCuda::particle_map()
int flag_all;
MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_SUM,world);
if (flag_all) error->all("Out of range atoms - cannot compute PPPMCuda!");
if (flag_all) error->all(FLERR,"Out of range atoms - cannot compute PPPMCuda!");
}
/* ----------------------------------------------------------------------