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Merge pull request #929 from stanmoore1/snap_fix 

Small bugfixes for Pair Snap
This commit is contained in:
Steve Plimpton 2018-05-26 14:07:19 -06:00 committed by GitHub
parent ce4a446cea 18c6d7f289
commit 0368202d12
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GPG Key ID: 4AEE18F83AFDEB23
2 changed files with 10 additions and 7 deletions
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8
src/SNAP/pair_snap.cpp
View File

@ -1529,11 +1529,11 @@ void PairSNAP::coeff(int narg, char **arg)
sna[tid]->grow_rij(nmax);
}
if (comm->me == 0)
if (ncoeff != sna[0]->ncoeff) {
if (ncoeff != sna[0]->ncoeff) {
if (comm->me == 0)
printf("ncoeff = %d snancoeff = %d \n",ncoeff,sna[0]->ncoeff);
error->all(FLERR,"Incorrect SNAP parameter file");
}
error->all(FLERR,"Incorrect SNAP parameter file");
}
// Calculate maximum cutoff for all elements

9
src/SNAP/pair_snap.h
View File

@ -37,8 +37,11 @@ public:
virtual double init_one(int, int);
virtual double memory_usage();
double rcutfac, quadraticflag; // declared public to workaround gcc 4.9
int ncoeff; // compiler bug, manifest in KOKKOS package
protected:
int ncoeff, ncoeffq, ncoeffall;
int ncoeffq, ncoeffall;
double **bvec, ***dbvec;
class SNA** sna;
int nmax;
@ -97,8 +100,8 @@ protected:
double *wjelem; // elements weights
double **coeffelem; // element bispectrum coefficients
int *map; // mapping from atom types to elements
int twojmax, diagonalstyle, switchflag, bzeroflag, quadraticflag;
double rcutfac, rfac0, rmin0, wj1, wj2;
int twojmax, diagonalstyle, switchflag, bzeroflag;
double rfac0, rmin0, wj1, wj2;
int rcutfacflag, twojmaxflag; // flags for required parameters
};