diff --git a/examples/snap/in.grid.pair b/examples/snap/in.grid.pair index 5f70f79d09..e2143427e6 100644 --- a/examples/snap/in.grid.pair +++ b/examples/snap/in.grid.pair @@ -1,8 +1,5 @@ -# Demonstrate bispectrum computes +# Demonstrate pair style base on sna/grid -# CORRECTNESS: thermo output for c_mygrid[*][1] and c_mygrid[*][8] should -# match the values in dump_b: 108.173 3.21778 0.712238 7.06634 1.04273 - # Initialize simulation variable nsteps index 0 @@ -58,6 +55,7 @@ pair_style sna/grid grid ${ngrid} ${ngrid} ${ngrid} & quadraticflag ${quad} switchflag ${switch} pair_coeff * * Al +thermo_style custom step temp epair emol etotal press neighbor 0.0 nsq -run 0 +run 10 diff --git a/src/ML-SNAP/pair_sna_grid.cpp b/src/ML-SNAP/pair_sna_grid.cpp index 6dc7bc9173..5be3bf98d6 100644 --- a/src/ML-SNAP/pair_sna_grid.cpp +++ b/src/ML-SNAP/pair_sna_grid.cpp @@ -68,8 +68,8 @@ void PairSNAGrid::init_style() snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag, wselfallflag, nelements); - ndesc = ndesc_base + snaptr->ncoeff; - printf("ndesc = %d\n", ndesc); + ncoeff = snaptr->ncoeff; + ndesc = ndesc_base + ncoeff; snaptr->init(); } @@ -85,6 +85,7 @@ void PairSNAGrid::init_list(int /*id*/, NeighList *ptr) void PairSNAGrid::compute(int eflag, int vflag) { + ev_init(eflag,vflag); // compute sna for each gridpoint @@ -165,6 +166,8 @@ void PairSNAGrid::compute(int eflag, int vflag) } } } + + if (vflag_fdotr) virial_fdotr_compute(); } @@ -231,14 +234,11 @@ void PairSNAGrid::settings(int narg, char ** arg) } } - printf("settings cutmax = %g \n",cutmax); - // process optional args int iarg = nargmin; while (iarg < narg) { - printf("%d %d %d %s\n",iarg,narg,nargbase,arg[iarg]); if (strcmp(arg[iarg],"rmin0") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal pair sna/grid command"); diff --git a/src/pair_grid.cpp b/src/pair_grid.cpp index f76629717b..3f88635ecf 100644 --- a/src/pair_grid.cpp +++ b/src/pair_grid.cpp @@ -60,18 +60,11 @@ PairGrid::~PairGrid() void PairGrid::setup() { - printf("Inside PairGrid::setup()\n"); - printf("Hello, world! C\n"); - // deallocate_grid(); - printf("Hello, world! D\n"); + deallocate_grid(); set_grid_global(); - printf("Hello, world! E\n"); set_grid_local(); - printf("Hello, world! F\n"); allocate_grid(); - printf("Hello, world! G\n"); - // assign_coords(); - printf("Hello, world! H\n"); + assign_coords(); } /* ---------------------------------------------------------------------- @@ -95,7 +88,6 @@ void PairGrid::allocate_grid() { if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) { gridlocal_allocated = 1; - printf("ngridlocal = %d ndesc = %d\n",ngridlocal, ndesc); memory->create4d_offset(gridlocal,ndesc,nzlo,nzhi,nylo,nyhi, nxlo,nxhi,"pair/grid:gridlocal"); memory->create(alocal, ngridlocal, ndesc, "pair/grid:alocal"); @@ -209,7 +201,6 @@ void PairGrid::set_grid_local() void PairGrid::assign_coords() { - printf("nxhi/lo = %d %d nyhi/lo = %d %d nzhi/lo = %d %d\n",nxlo,nxhi,nylo,nyhi,nzlo,nzhi); int igrid = 0; for (int iz = nzlo; iz <= nzhi; iz++) for (int iy = nylo; iy <= nyhi; iy++) @@ -273,7 +264,6 @@ void PairGrid::allocate() memory->create(cutsq,n+1,n+1,"pair:cutsq"); map = new int[n+1]; - printf("Allocated!\n"); } /* ---------------------------------------------------------------------- @@ -318,10 +308,7 @@ void PairGrid::coeff(int narg, char **arg) 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]); if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); - printf("PairGrid cutmax = %g\n",cutmax); return cutmax; } diff --git a/src/verlet.cpp b/src/verlet.cpp index 385b234a29..b9b0b392e1 100644 --- a/src/verlet.cpp +++ b/src/verlet.cpp @@ -99,8 +99,6 @@ void Verlet::setup(int flag) } } - printf("Hello, world! A\n"); - if (lmp->kokkos) error->all(FLERR,"KOKKOS package requires run_style verlet/kk"); @@ -128,8 +126,6 @@ void Verlet::setup(int flag) modify->setup_post_neighbor(); neighbor->ncalls = 0; - printf("Hello, world! B\n"); - // compute all forces force->setup(); @@ -137,8 +133,6 @@ void Verlet::setup(int flag) force_clear(); modify->setup_pre_force(vflag); - printf("Hello, world!\n"); - if (pair_compute_flag) force->pair->compute(eflag,vflag); else if (force->pair) force->pair->compute_dummy(eflag,vflag);