rvec grid_x1)
{
rvec av, stddev;
- real vol, bdens0, bdens1;
+ real bdens0, bdens1;
int d;
if (nboundeddim < DIM)
calc_x_av_stddev(ncg, cgcm, av, stddev);
}
- vol = 1;
for (d = 0; d < DIM; d++)
{
if (d < nboundeddim)
{
grid_x0[d] = (gr0 != nullptr ? (*gr0)[d] : 0);
grid_x1[d] = (gr1 != nullptr ? (*gr1)[d] : box[d][d]);
- vol *= (grid_x1[d] - grid_x0[d]);
}
else
{
grid_x1[d] = (*gr1)[d];
bdens1 = (*gr1)[d];
}
- vol *= (bdens1 - bdens0);
}
if (debug)
int nat = 0;
#if GMX_MPI
- unsigned int flags = 0;
- int messages = 0;
- bool atomSetChanged = false;
+ int messages = 0;
+ bool atomSetChanged = false;
do
{
/* Receive the send count, box and time step from the peer PP node */
MPI_Recv(&cnb, sizeof(cnb), MPI_BYTE, pme_pp->peerRankId, eCommType_CNB, pme_pp->mpi_comm_mysim, MPI_STATUS_IGNORE);
- /* We accumulate all received flags */
- flags |= cnb.flags;
-
*step = cnb.step;
if (debug)
int mol, nat_mol, nr_mol_with_qm_atoms = 0;
gmx_molblock_t* molb;
bool bQMMM;
- int index_offset = 0;
- int qm_nr = 0;
+ int qm_nr = 0;
grpnr = sys->groups.groupNumbers[SimulationAtomGroupType::QuantumMechanics].data();
{
grpnr += nat_mol;
}
- index_offset += nat_mol;
}
}
}
const nbnxn_cj_t* l_cj = nbl->cj.data();
- int ninner = 0;
for (const nbnxn_ci_t& ciEntry : nbl->ci)
{
const int ish = (ciEntry.shift & NBNXN_CI_SHIFT);
}
}
#undef CALC_LJ
- ninner += cjind1 - cjind0;
-
/* Add accumulated i-forces to the force array */
real fShiftX = reduceIncr4ReturnSumHsimd(f + scix, fix_S0, fix_S2);
real fShiftY = reduceIncr4ReturnSumHsimd(f + sciy, fiy_S0, fiy_S2);
const nbnxn_cj_t* l_cj = nbl->cj.data();
- int ninner = 0;
-
for (const nbnxn_ci_t& ciEntry : nbl->ci)
{
const int ish = (ciEntry.shift & NBNXN_CI_SHIFT);
}
}
#undef CALC_LJ
- ninner += cjind1 - cjind0;
-
/* Add accumulated i-forces to the force array */
real fShiftX = reduceIncr4ReturnSum(f + scix, fix_S0, fix_S1, fix_S2, fix_S3);
real fShiftY = reduceIncr4ReturnSum(f + sciy, fiy_S0, fiy_S1, fiy_S2, fiy_S3);