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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10864 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-10-14 22:01:32 +00:00
parent 506f47b0a5
commit 60d086bf65
3 changed files with 4 additions and 13 deletions
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12
src/compute_msd.cpp
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@ -127,17 +127,7 @@ void ComputeMSD::init()
// nmsd = # of atoms in group // nmsd = # of atoms in group
int *mask = atom->mask; nmsd = group->count(igroup);
int nlocal = atom->nlocal;
nmsd = 0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) nmsd++;
int nmsd_all;
MPI_Allreduce(&nmsd,&nmsd_all,1,MPI_INT,MPI_SUM,world);
nmsd = nmsd_all;
masstotal = group->mass(igroup); masstotal = group->mass(igroup);
} }

3
src/compute_msd.h
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@ -32,7 +32,8 @@ class ComputeMSD : public Compute {
virtual void compute_vector(); virtual void compute_vector();
protected: protected:
int comflag,nmsd; int comflag;
bigint nmsd;
double masstotal; double masstotal;
char *id_fix; char *id_fix;
class FixStore *fix; class FixStore *fix;

2
src/compute_reduce.cpp
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@ -301,7 +301,7 @@ ComputeReduce::~ComputeReduce()
void ComputeReduce::init() void ComputeReduce::init()
{ {
// set indices and check validity of all computes,fixes,variables // set indices of all computes,fixes,variables
for (int m = 0; m < nvalues; m++) { for (int m = 0; m < nvalues; m++) {
if (which[m] == COMPUTE) { if (which[m] == COMPUTE) {