diff --git a/src/ML-POD/mlpod.cpp b/src/ML-POD/mlpod.cpp index 2712dd6b65..72c732b701 100644 --- a/src/ML-POD/mlpod.cpp +++ b/src/ML-POD/mlpod.cpp @@ -1641,39 +1641,37 @@ void MLPOD::InitSnap() double rcutmax = 0.0; for (int ielem = 0; ielem < ntypes; ielem++) - rcutmax = MAX(2.0*elemradius[ielem]*rcutfac,rcutmax); + rcutmax = MAX(2.0*elemradius[ielem]*rcutfac,rcutmax); snapSetup(twojmax, ntypes); - //TemplateCopytoDevice(&sna.radelem[1], elemradius, ntypes, backend); - //TemplateCopytoDevice(&sna.wjelem[1], elemweight, ntypes, backend); for (int i=0; i 1.0 ? 1.0 : costhe; costhe = costhe < -1.0 ? -1.0 : costhe; - xdot = costhe*(rij*rik); theta = acos(costhe); for (int p=0; p