auto nonConstGlobalTopology = const_cast<gmx_mtop_t*>(top_global);
nonConstGlobalTopology->intermolecularExclusionGroup = genQmmmIndices(*top_global);
}
-
- initialize_lambdas(fplog, *ir, MASTER(cr), &state_global->fep_state, state_global->lambda, lam0);
+ int* fep_state = MASTER(cr) ? &state_global->fep_state : nullptr;
+ gmx::ArrayRef<real> lambda = MASTER(cr) ? state_global->lambda : gmx::ArrayRef<real>();
+ initialize_lambdas(fplog, *ir, MASTER(cr), fep_state, lambda, lam0);
const bool simulationsShareState = false;
gmx_mdoutf* outf = init_mdoutf(fplog, nfile, fnm, mdrunOptions, cr, outputProvider,
mdModulesNotifier, ir, top_global, oenv, wcycle,