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Eliminated obvious but hard to find error in neighbor list request

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LOFT
2021-10-29 07:49:15 -06:00
parent dcf521be53
commit 591af3f560
3 changed files with 7 additions and 6 deletions
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2
examples/snap/in.grid.pair
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@ -58,4 +58,6 @@ pair_style sna/grid grid ${ngrid} ${ngrid} ${ngrid} &
quadraticflag ${quad} switchflag ${switch} quadraticflag ${quad} switchflag ${switch}
pair_coeff * * Al pair_coeff * * Al
neighbor 0.0 nsq
run 0 run 0

9
src/ML-SNAP/pair_sna_grid.cpp
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@ -56,17 +56,14 @@ PairSNAGrid::~PairSNAGrid()
void PairSNAGrid::init_style() void PairSNAGrid::init_style()
{ {
if (force->pair == nullptr) if (force->newton_pair == 0)
error->all(FLERR,"Pair sna/grid requires a pair style be defined"); error->all(FLERR,"Pair style sna/grid requires newton pair on");
// need an occasional full neighbor list // need a full neighbor list
int irequest = neighbor->request(this,instance_me); int irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->pair = 0;
neighbor->requests[irequest]->compute = 1;
neighbor->requests[irequest]->half = 0; neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->occasional = 1;
snaptr = new SNA(lmp, rfac0, twojmax, snaptr = new SNA(lmp, rfac0, twojmax,
rmin0, switchflag, bzeroflag, rmin0, switchflag, bzeroflag,

2
src/pair_grid.cpp
View File

@ -60,6 +60,7 @@ PairGrid::~PairGrid()
void PairGrid::setup() void PairGrid::setup()
{ {
printf("Inside PairGrid::setup()\n");
printf("Hello, world! C\n"); printf("Hello, world! C\n");
// deallocate_grid(); // deallocate_grid();
printf("Hello, world! D\n"); printf("Hello, world! D\n");
@ -317,6 +318,7 @@ void PairGrid::coeff(int narg, char **arg)
double PairGrid::init_one(int i, int j) double PairGrid::init_one(int i, int j)
{ {
printf("Inside PairGrid::init_one()\n");
printf("i = %d j = %d setflag = %d\n", i, j, setflag[i][j]); printf("i = %d j = %d setflag = %d\n", i, j, setflag[i][j]);
if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
printf("PairGrid cutmax = %g\n",cutmax); printf("PairGrid cutmax = %g\n",cutmax);