diff --git a/src/compute_msd.cpp b/src/compute_msd.cpp index 15df99d9d9..5da652d521 100644 --- a/src/compute_msd.cpp +++ b/src/compute_msd.cpp @@ -127,17 +127,7 @@ void ComputeMSD::init() // nmsd = # of atoms in group - int *mask = atom->mask; - 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; - + nmsd = group->count(igroup); masstotal = group->mass(igroup); } diff --git a/src/compute_msd.h b/src/compute_msd.h index 6889fecd55..23930c0b9d 100644 --- a/src/compute_msd.h +++ b/src/compute_msd.h @@ -32,7 +32,8 @@ class ComputeMSD : public Compute { virtual void compute_vector(); protected: - int comflag,nmsd; + int comflag; + bigint nmsd; double masstotal; char *id_fix; class FixStore *fix; diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp index fdc3029609..d4bd7e68c5 100644 --- a/src/compute_reduce.cpp +++ b/src/compute_reduce.cpp @@ -301,7 +301,7 @@ ComputeReduce::~ComputeReduce() 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++) { if (which[m] == COMPUTE) {