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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8432 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-06-29 17:16:11 +00:00
parent 0746aaeb79
commit 6795f0f3af
1 changed files with 10 additions and 6 deletions
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16
src/USER-AWPMD/atom_vec_wavepacket.cpp
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@ -693,7 +693,8 @@ int AtomVecWavepacket::pack_exchange(int i, double *buf)
buf[m++] = tag[i];
buf[m++] = type[i];
buf[m++] = mask[i];
buf[m++] = image[i];
*((tagint *) &buf[m++]) = image[i];
buf[m++] = q[i];
buf[m++] = spin[i];
buf[m++] = eradius[i];
@ -728,7 +729,8 @@ int AtomVecWavepacket::unpack_exchange(double *buf)
tag[nlocal] = static_cast<int> (buf[m++]);
type[nlocal] = static_cast<int> (buf[m++]);
mask[nlocal] = static_cast<int> (buf[m++]);
image[nlocal] = static_cast<tagint> (buf[m++]);
image[nlocal] = *((tagint *) &buf[m++]);
q[nlocal] = buf[m++];
spin[nlocal] = static_cast<int> (buf[m++]);
eradius[nlocal] = buf[m++];
@ -782,7 +784,7 @@ int AtomVecWavepacket::pack_restart(int i, double *buf)
buf[m++] = tag[i];
buf[m++] = type[i];
buf[m++] = mask[i];
buf[m++] = image[i];
*((tagint *) &buf[m++]) = image[i];
buf[m++] = v[i][0];
buf[m++] = v[i][1];
buf[m++] = v[i][2];
@ -824,7 +826,7 @@ int AtomVecWavepacket::unpack_restart(double *buf)
tag[nlocal] = static_cast<int> (buf[m++]);
type[nlocal] = static_cast<int> (buf[m++]);
mask[nlocal] = static_cast<int> (buf[m++]);
image[nlocal] = static_cast<tagint> (buf[m++]);
image[nlocal] = *((tagint *) &buf[m++]);
v[nlocal][0] = buf[m++];
v[nlocal][1] = buf[m++];
v[nlocal][2] = buf[m++];
@ -897,7 +899,8 @@ void AtomVecWavepacket::data_atom(double *coord, tagint imagetmp, char **values)
tag[nlocal] = atoi(values[0]);
if (tag[nlocal] <= 0)
error->one(FLERR,"Invalid atom ID in Atoms section of data file (ID tag must be >0)");
error->one(FLERR,"Invalid atom ID in Atoms section of "
"data file (ID tag must be >0)");
type[nlocal] = atoi(values[1]);
if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
@ -998,7 +1001,8 @@ bigint AtomVecWavepacket::memory_usage()
if (atom->memcheck("spin")) bytes += memory->usage(spin,nmax);
if (atom->memcheck("eradius")) bytes += memory->usage(eradius,nmax);
if (atom->memcheck("ervel")) bytes += memory->usage(ervel,nmax);
if (atom->memcheck("erforce")) bytes += memory->usage(erforce,nmax*comm->nthreads);
if (atom->memcheck("erforce"))
bytes += memory->usage(erforce,nmax*comm->nthreads);
if (atom->memcheck("ervelforce")) bytes += memory->usage(ervelforce,nmax);
if (atom->memcheck("cs")) bytes += memory->usage(cs,2*nmax);