(70593d92) · Commits · 郑智淋 / lammps

src/USER-COLVARS/colvarproxy_lammps.cpp

+12 −7

Original line number	Diff line number	Diff line
		@@ -122,6 +122,9 @@ void colvarproxy_lammps::init(const char *conf_file)
		// create the colvarmodule instance
		colvars = new colvarmodule(this);

		cvm::log("Using LAMMPS interface, version "+
		cvm::to_str(COLVARPROXY_VERSION)+".\n");

		// TODO move one or more of these to setup() if needed
		colvars->config_file(conf_file);
		colvars->setup_input();
		@@ -189,6 +192,8 @@ double colvarproxy_lammps::compute()
		applied_forces[i].x = applied_forces[i].y = applied_forces[i].z = 0.0;
		}

		bias_energy = 0.0;

		// call the collective variable module
		colvars->calc();

+12 −8

Original line number	Diff line number	Diff line
		@@ -14,6 +14,10 @@
		#include <vector>
		#include <iostream>

		#ifndef COLVARPROXY_VERSION
		#define COLVARPROXY_VERSION "2014-10-29"
		#endif

		/* struct for packed data communication of coordinates and forces. */
		struct commdata {
		int tag,type;
		@@ -103,7 +107,7 @@ class colvarproxy_lammps : public colvarproxy {

		inline size_t restart_frequency() { return restart_every; };

		void add_energy (cvm::real energy) { bias_energy = energy; };
		void add_energy(cvm::real energy) { bias_energy += energy; };
		void request_system_force(bool yesno) { system_force_requested = yesno; };

		void log(std::string const &message);

+4 −4

Original line number	Diff line number	Diff line
		@@ -601,7 +601,7 @@ void FixColvars::setup(int vflag)
		}
		}
		/* blocking receive to wait until it is our turn to send data. */
		MPI_Recv(&tmp, 0, MPI_INT, 0, 0, world, &status);
		MPI_Recv(&tmp, 0, MPI_INT, 0, 0, world, MPI_STATUS_IGNORE);
		MPI_Rsend(comm_buf, nme*size_one, MPI_BYTE, 0, 0, world);
		}

		@@ -744,7 +744,7 @@ void FixColvars::post_force(int vflag)
		}
		}
		/* blocking receive to wait until it is our turn to send data. */
		MPI_Recv(&tmp, 0, MPI_INT, 0, 0, world, &status);
		MPI_Recv(&tmp, 0, MPI_INT, 0, 0, world, MPI_STATUS_IGNORE);
		MPI_Rsend(comm_buf, nme*size_one, MPI_BYTE, 0, 0, world);
		}

		@@ -875,7 +875,7 @@ void FixColvars::end_of_step()
		}
		}
		/* blocking receive to wait until it is our turn to send data. */
		MPI_Recv(&tmp, 0, MPI_INT, 0, 0, world, &status);
		MPI_Recv(&tmp, 0, MPI_INT, 0, 0, world, MPI_STATUS_IGNORE);
		MPI_Rsend(comm_buf, nme*size_one, MPI_BYTE, 0, 0, world);
		}
		}

+4 −3

Original line number	Diff line number	Diff line
		@@ -88,10 +88,11 @@ static void write_group(FILE fp, int gid, Atom atom, Group *group, int me,
		for (i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) sendlist[lnum++] = tag[i];

		MPI_Status status;
		MPI_Request request;
		int nrecv,allrecv;
		if (me == 0) {
		MPI_Status status;
		MPI_Request request;

		for (i=0; i < lnum; i++)
		recvlist[i] = sendlist[i];

		@@ -107,7 +108,7 @@ static void write_group(FILE fp, int gid, Atom atom, Group *group, int me,
		// sort received list
		qsort((void *)recvlist, num, sizeof(tagint), cmptagint);
		} else {
		MPI_Recv(&nrecv,0,MPI_INT,0,0,world,&status);
		MPI_Recv(&nrecv,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE);
		MPI_Rsend(sendlist,lnum,MPI_LMP_TAGINT,0,0,world);
		}
		delete [] sendlist;