int tclcommand_nemd(ClientData data, Tcl_Interp *interp, int argc,
char **argv) {
#ifdef NEMD
int status = TCL_OK;
INTEG_TRACE(fprintf(stderr, "%d: nemd:\n", this_node));
Tcl_ResetResult(interp);
/* print nemd status */
if (argc == 1) {
status = tclcommand_nemd_print_status(interp);
} else if (ARG1_IS_S("off")) {
nemd_method = NEMD_METHOD_OFF;
status = nemd_free();
} else if (ARG1_IS_S("exchange")) {
status = tclcommand_nemd_parse_exchange(interp, argc, argv);
} else if (ARG1_IS_S("shearrate")) {
status = tclcommand_nemd_parse_shearrate(interp, argc, argv);
} else if (ARG1_IS_S("profile")) {
status = tclcommand_nemd_parse_and_print_profile(interp);
} else if (ARG1_IS_S("viscosity")) {
status = tclcommand_nemd_parse_and_print_viscosity(interp);
} else {
Tcl_AppendResult(interp, "Unkwnown keyword: \n", (char *)NULL);
return tclcommand_nemd_print_usage(interp);
}
return gather_runtime_errors(interp, status);
#endif
INTEG_TRACE(
fprintf(stderr, "%d: call to nemd but not compiled in!\n", this_node));
return tclcommand_nemd_print_usage(interp);
}
/** Initialize all data structures for nemd. */
void nemd_init(int n_slabs, int n_exchange, double shear_rate)
{
int i;
INTEG_TRACE(fprintf(stderr,"%d: nemd_init: n_slabs=%d n_exchange=%d\n",this_node, n_slabs, n_exchange));
/* check node grid */
if( n_nodes > 1 ) {
runtimeErrorMsg() <<"NEMD is a single node feature";
return;
}
/* first free old structures befor initializing new ones */
if(nemddata.n_slabs > -1) nemd_free();
/* exit nemd integration */
if(n_slabs == 0) return;
/* fill nemd structure */
nemddata.n_slabs = n_slabs;
nemddata.top_slab = 0;
nemddata.mid_slab = n_slabs/2;
nemddata.thickness = box_l[2]/(double)nemddata.n_slabs;
nemddata.invthickness = 1.0 / nemddata.thickness;
nemddata.shear_rate = shear_rate;
nemddata.slab_vel = time_step*shear_rate*box_l[2]/4.0;
nemddata.n_exchange = n_exchange;
nemddata.slab = (Slab *)Utils::malloc(nemddata.n_slabs*sizeof(Slab));
nemddata.velocity_profile = (double *)Utils::malloc(nemddata.n_slabs*sizeof(double));
nemddata.momentum = 0.0;
nemddata.momentum_norm = 0;
/* initialize slabs and velocity profile */
for(i=0;i<nemddata.n_slabs;i++) {
nemddata.velocity_profile[i] = 0.0;
nemddata.slab[i].v_mean = 0.0;
nemddata.slab[i].n_parts_in_slab = 0;
nemddata.slab[i].v_min = 0.0;
nemddata.slab[i].ind_min = 0;
nemddata.slab[i].fastest = NULL;
nemddata.slab[i].n_fastest = 0;
nemddata.slab[i].vel_diff = 0.0;
}
/* allocate arrays for indices of fastest particles in slab */
if(nemddata.n_exchange > 0) {
nemddata.slab[nemddata.top_slab].fastest = (int *)Utils::malloc(nemddata.n_exchange*sizeof(int));
nemddata.slab[nemddata.mid_slab].fastest = (int *)Utils::malloc(nemddata.n_exchange*sizeof(int));
}
for(i=0;i<nemddata.n_exchange;i++) {
nemddata.slab[nemddata.top_slab].fastest[i] = -1;
nemddata.slab[nemddata.mid_slab].fastest[i] = -1;
}
nemddata.slab[nemddata.top_slab].v_min = -1e10;
nemddata.slab[nemddata.mid_slab].v_min = +1e10;
}
