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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4494 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2010-08-17 21:58:16 +00:00
parent 315c8187dd
commit 4529d7187c
10 changed files with 996 additions and 254 deletions
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172
src/compute_reduce.cpp
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@ -31,7 +31,7 @@ using namespace LAMMPS_NS;
enum{SUM,MINN,MAXX,AVE};
enum{X,V,F,COMPUTE,FIX,VARIABLE};
enum{GLOBAL,PERATOM,LOCAL};
enum{PERATOM,LOCAL};
#define INVOKED_VECTOR 2
#define INVOKED_ARRAY 4
@ -181,20 +181,7 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
int icompute = modify->find_compute(ids[i]);
if (icompute < 0)
error->all("Compute ID for compute reduce does not exist");
if (modify->compute[icompute]->vector_flag ||
modify->compute[icompute]->array_flag) {
flavor[i] = GLOBAL;
if (argindex[i] == 0 &&
modify->compute[icompute]->vector_flag == 0)
error->all("Compute reduce compute does not "
"calculate a global vector");
if (argindex[i] && modify->compute[icompute]->array_flag == 0)
error->all("Compute reduce compute does not "
"calculate a global array");
if (argindex[i] &&
argindex[i] > modify->compute[icompute]->size_array_cols)
error->all("Compute reduce compute array is accessed out-of-range");
} else if (modify->compute[icompute]->peratom_flag) {
if (modify->compute[icompute]->peratom_flag) {
flavor[i] = PERATOM;
if (argindex[i] == 0 &&
modify->compute[icompute]->size_peratom_cols != 0)
@ -218,26 +205,13 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
if (argindex[i] &&
argindex[i] > modify->compute[icompute]->size_local_cols)
error->all("Compute reduce compute array is accessed out-of-range");
}
} else error->all("Compute reduce compute calculates global values");
} else if (which[i] == FIX) {
int ifix = modify->find_fix(ids[i]);
if (ifix < 0)
error->all("Fix ID for compute reduce does not exist");
if (modify->fix[ifix]->vector_flag ||
modify->fix[ifix]->array_flag) {
flavor[i] = GLOBAL;
if (argindex[i] == 0 &&
modify->fix[ifix]->vector_flag == 0)
error->all("Compute reduce fix does not "
"calculate a global vector");
if (argindex[i] && modify->fix[ifix]->array_flag == 0)
error->all("Compute reduce fix does not "
"calculate a global array");
if (argindex[i] &&
argindex[i] > modify->fix[ifix]->size_array_cols)
error->all("Compute reduce fix array is accessed out-of-range");
} else if (modify->fix[ifix]->peratom_flag) {
if (modify->fix[ifix]->peratom_flag) {
flavor[i] = PERATOM;
if (argindex[i] == 0 &&
modify->fix[ifix]->size_peratom_cols != 0)
@ -261,7 +235,7 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
if (argindex[i] &&
argindex[i] > modify->fix[ifix]->size_local_cols)
error->all("Compute reduce fix array is accessed out-of-range");
}
} else error->all("Compute reduce fix calculates global values");
} else if (which[i] == VARIABLE) {
int ivariable = input->variable->find(ids[i]);
@ -354,25 +328,13 @@ double ComputeReduce::compute_scalar()
double one = compute_one(0,-1);
if (mode == SUM) {
if (flavor[0] == GLOBAL)
scalar = one;
else
MPI_Allreduce(&one,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
MPI_Allreduce(&one,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
} else if (mode == MINN) {
if (flavor[0] == GLOBAL)
scalar = one;
else
MPI_Allreduce(&one,&scalar,1,MPI_DOUBLE,MPI_MIN,world);
MPI_Allreduce(&one,&scalar,1,MPI_DOUBLE,MPI_MIN,world);
} else if (mode == MAXX) {
if (flavor[0] == GLOBAL)
scalar = one;
else
MPI_Allreduce(&one,&scalar,1,MPI_DOUBLE,MPI_MAX,world);
MPI_Allreduce(&one,&scalar,1,MPI_DOUBLE,MPI_MAX,world);
} else if (mode == AVE) {
if (flavor[0] == GLOBAL)
scalar = one;
else
MPI_Allreduce(&one,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
MPI_Allreduce(&one,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
scalar /= count(0);
}
@ -392,34 +354,22 @@ void ComputeReduce::compute_vector()
}
if (mode == SUM) {
for (int m = 0; m < nvalues; m++) {
if (flavor[m] == GLOBAL)
vector[m] = onevec[m];
else
MPI_Allreduce(&onevec[m],&vector[m],1,MPI_DOUBLE,MPI_SUM,world);
}
for (int m = 0; m < nvalues; m++)
MPI_Allreduce(&onevec[m],&vector[m],1,MPI_DOUBLE,MPI_SUM,world);
} else if (mode == MINN) {
if (!replace) {
for (int m = 0; m < nvalues; m++) {
if (flavor[m] == GLOBAL)
vector[m] = onevec[m];
else
MPI_Allreduce(&onevec[m],&vector[m],1,MPI_DOUBLE,MPI_MIN,world);
}
for (int m = 0; m < nvalues; m++)
MPI_Allreduce(&onevec[m],&vector[m],1,MPI_DOUBLE,MPI_MIN,world);
} else {
for (int m = 0; m < nvalues; m++)
if (replace[m] < 0) {
if (flavor[m] == GLOBAL) {
vector[m] = onevec[m];
owner[m] = me;
} else {
pairme.value = onevec[m];
pairme.proc = me;
MPI_Allreduce(&pairme,&pairall,1,MPI_DOUBLE_INT,MPI_MINLOC,world);
vector[m] = pairall.value;
owner[m] = pairall.proc;
}
pairme.value = onevec[m];
pairme.proc = me;
MPI_Allreduce(&pairme,&pairall,1,MPI_DOUBLE_INT,MPI_MINLOC,world);
vector[m] = pairall.value;
owner[m] = pairall.proc;
}
for (int m = 0; m < nvalues; m++)
if (replace[m] >= 0) {
@ -431,25 +381,17 @@ void ComputeReduce::compute_vector()
} else if (mode == MAXX) {
if (!replace) {
for (int m = 0; m < nvalues; m++) {
if (flavor[m] == GLOBAL)
vector[m] = onevec[m];
else
MPI_Allreduce(&onevec[m],&vector[m],1,MPI_DOUBLE,MPI_MAX,world);
}
for (int m = 0; m < nvalues; m++)
MPI_Allreduce(&onevec[m],&vector[m],1,MPI_DOUBLE,MPI_MAX,world);
} else {
for (int m = 0; m < nvalues; m++)
if (replace[m] < 0) {
if (flavor[m] == GLOBAL) {
vector[m] = onevec[m];
owner[m] = me;
} else {
pairme.value = onevec[m];
pairme.proc = me;
MPI_Allreduce(&pairme,&pairall,1,MPI_DOUBLE_INT,MPI_MAXLOC,world);
vector[m] = pairall.value;
owner[m] = pairall.proc;
}
pairme.value = onevec[m];
pairme.proc = me;
MPI_Allreduce(&pairme,&pairall,1,MPI_DOUBLE_INT,MPI_MAXLOC,world);
vector[m] = pairall.value;
owner[m] = pairall.proc;
}
for (int m = 0; m < nvalues; m++)
if (replace[m] >= 0) {
@ -461,10 +403,7 @@ void ComputeReduce::compute_vector()
} else if (mode == AVE) {
for (int m = 0; m < nvalues; m++) {
if (flavor[m] == GLOBAL)
vector[m] = onevec[m];
else
MPI_Allreduce(&onevec[m],&vector[m],1,MPI_DOUBLE,MPI_SUM,world);
MPI_Allreduce(&onevec[m],&vector[m],1,MPI_DOUBLE,MPI_SUM,world);
vector[m] /= count(m);
}
}
@ -524,33 +463,7 @@ double ComputeReduce::compute_one(int m, int flag)
} else if (which[m] == COMPUTE) {
Compute *compute = modify->compute[vidx];
if (flavor[m] == GLOBAL) {
if (aidx == 0) {
if (!(compute->invoked_flag & INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR;
}
double *comp_vec = compute->vector;
int n = compute->size_vector;
if (flag < 0)
for (i = 0; i < n; i++)
combine(one,comp_vec[i],i);
else one = comp_vec[flag];
} else {
if (!(compute->invoked_flag & INVOKED_ARRAY)) {
compute->compute_array();
compute->invoked_flag |= INVOKED_ARRAY;
}
double **carray = compute->array;
int n = compute->size_array_rows;
int aidx_1 = aidx - 1;
if (flag < 0)
for (i = 0; i < n; i++)
combine(one,carray[i][aidx_1],i);
else one = carray[flag][aidx_1];
}
} else if (flavor[m] == PERATOM) {
if (flavor[m] == PERATOM) {
if (!(compute->invoked_flag & INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= INVOKED_PERATOM;
@ -604,22 +517,7 @@ double ComputeReduce::compute_one(int m, int flag)
error->all("Fix used in compute reduce not computed at compatible time");
Fix *fix = modify->fix[vidx];
if (flavor[m] == GLOBAL) {
if (aidx == 0) {
int n = fix->size_vector;
if (flag < 0)
for (i = 0; i < n; i++)
combine(one,fix->compute_vector(i),i);
else one = fix->compute_vector(flag);
} else {
int aidxm1 = aidx - 1;
if (flag < 0)
for (i = 0; i < nlocal; i++)
combine(one,fix->compute_array(i,aidxm1),i);
else one = fix->compute_array(flag,aidxm1);
}
} else if (flavor[m] == PERATOM) {
if (flavor[m] == PERATOM) {
if (aidx == 0) {
double *fix_vector = fix->vector_atom;
int n = nlocal;
@ -686,10 +584,7 @@ double ComputeReduce::count(int m)
return group->count(igroup);
else if (which[m] == COMPUTE) {
Compute *compute = modify->compute[vidx];
if (flavor[m] == GLOBAL) {
if (aidx == 0) return(1.0*compute->size_vector);
else return(1.0*compute->size_array_rows);
} else if (flavor[m] == PERATOM) {
if (flavor[m] == PERATOM) {
return group->count(igroup);
} else if (flavor[m] == LOCAL) {
double ncount = compute->size_local_rows;
@ -699,10 +594,7 @@ double ComputeReduce::count(int m)
}
} else if (which[m] == FIX) {
Fix *fix = modify->fix[vidx];
if (flavor[m] == GLOBAL) {
if (aidx == 0) return(1.0*fix->size_vector);
else return(1.0*fix->size_array_rows);
} else if (flavor[m] == PERATOM) {
if (flavor[m] == PERATOM) {
return group->count(igroup);
} else if (flavor[m] == LOCAL) {
double ncount = fix->size_local_rows;