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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8907 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-10-05 14:41:25 +00:00
parent 20bd1645fa
commit 4fbc4692aa
1 changed files with 16 additions and 4 deletions
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20
src/KSPACE/pppm_disp.cpp
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@ -2646,24 +2646,27 @@ void PPPMDisp::set_grid_6()
Calculate the sum of the squared dispersion coefficients and other
related quantities required for the calculations
------------------------------------------------------------------------- */
void PPPMDisp::calc_csum()
{
csumij = 0.0;
csum = 0.0;
int ntypes = atom->ntypes;
int neach[ntypes+1];
int i,j,k;
delete [] cii;
cii = new double[ntypes +1];
for (i = 0; i<=ntypes; i++) cii[i] = 0.0;
delete [] csumi;
csumi = new double[ntypes +1];
for (i = 0; i<=ntypes; i++) csumi[i] = 0.0;
int *neach = new int[ntypes+1];
for (i = 0; i<=ntypes; i++) neach[i] = 0;
int tmp;
//the following variables are needed to distinguish between arithmetic
// and geometric mixing
double mix1; // scales 20/16 to 4
int mix2; // shifts the value to the sigma^3 value
int mix3; // shifts the value to the right atom type
@ -2680,18 +2683,24 @@ void PPPMDisp::calc_csum()
for (i = 1; i <= ntypes; i++) {
cii[i] = mix1*B[mix3*i+mix2]*B[mix3*i+mix2];
}
int tmp;
for (i = 0; i < atom->nlocal; i++) {
tmp = atom->type[i];
neach[tmp]++;
csum += mix1*B[mix3*tmp+mix2]*B[mix3*tmp+mix2];
}
double tmp2;
MPI_Allreduce(&csum,&tmp2,1,MPI_DOUBLE,MPI_SUM,world);
csum = tmp2;
csumflag = 1;
int neach_all[ntypes+1];
int *neach_all = new int[ntypes+1];
MPI_Allreduce(neach,neach_all,ntypes+1,MPI_INT,MPI_SUM,world);
// copmute csumij and csumi
if (function[1]){
for (i=1; i<=ntypes; i++) {
for (j=1; j<=ntypes; j++) {
@ -2709,6 +2718,9 @@ void PPPMDisp::calc_csum()
}
}
}
delete [] neach;
delete [] neach_all;
}
/* ----------------------------------------------------------------------