Make SMP parallelism for Colvars optional (182141b8) · Commits · 郑智淋 / lammps

lib/colvars/colvarmodule.cpp

+6 −0

Original line number	Diff line number	Diff line
		@@ -156,6 +156,12 @@ int colvarmodule::parse_global_params(std::string const &conf)
		read_index_file(index_file_name.c_str());
		}

		if (parse->get_keyval(conf, "smp", proxy->b_smp_active, proxy->b_smp_active)) {
		if (proxy->b_smp_active == false) {
		cvm::log("SMP parallelism has been disabled.\n");
		}
		}

		parse->get_keyval(conf, "analysis", b_analysis, b_analysis);

		parse->get_keyval(conf, "debugGradientsStepSize", debug_gradients_step_size,

+5 −2

Original line number	Diff line number	Diff line
		@@ -25,7 +25,7 @@ public:
		colvarmodule *colvars;

		/// Default constructor
		inline colvarproxy() : script(NULL) {}
		inline colvarproxy() : script(NULL), b_smp_active(true) {}

		/// Default destructor
		virtual ~colvarproxy() {}
		@@ -116,12 +116,15 @@ public:

		// *************** SHARED-MEMORY PARALLELIZATION ***************

		/// Whether or not threaded parallelization is available
		/// Whether threaded parallelization is available (TODO: make this a cvm::deps feature)
		virtual int smp_enabled()
		{
		return COLVARS_NOT_IMPLEMENTED;
		}

		/// Whether threaded parallelization should be used (TODO: make this a cvm::deps feature)
		bool b_smp_active;

		/// Distribute calculation of colvars (and their components) across threads
		virtual int smp_colvars_loop()
		{

+4 −1

Original line number	Diff line number	Diff line
		@@ -333,8 +333,11 @@ int colvarproxy_lammps::backup_file(char const *filename)

		int colvarproxy_lammps::smp_enabled()
		{
		if (b_smp_active) {
		return COLVARS_OK;
		}
		return COLVARS_ERROR;
		}


		int colvarproxy_lammps::smp_colvars_loop()