fix corner-case issue with hyper communication, also timer (ac20d1ab) · Commits · 郑智淋 / lammps

src/REPLICA/fix_hyper_local.cpp

+10 −2

Original line number	Diff line number	Diff line
		@@ -1261,16 +1261,24 @@ void FixHyperLocal::unpack_reverse_comm(int n, int list, double buf)
		{
		int i,j,k,m;

		m = 0;
		// return if n = 0
		// b/c if there are no atoms (n = 0), the message will not have
		// been sent by Comm::reverse_comm_fix() or reverse_comm_fix_variable()
		// so must not read nonzero from first buf location (would be zero anyway)

		if (n == 0) return;

		// STRAIN
		// unpack maxstrain vector
		// nonzero # of entries, each has offset to which atom in receiver's list
		// use MAX, b/c want maximum abs value strain for each atom's bonds

		m = 0;

		if (commflag == STRAIN) {
		int offset;
		int nonzero = (int) ubuf(buf[m++]).i; // # of atoms with values

		for (int iatom = 0; iatom < nonzero; iatom++) {
		offset = (int) ubuf(buf[m++]).i; // offset into list for which atom
		j = list[offset];

+8 −3

Original line number	Diff line number	Diff line
		@@ -181,9 +181,6 @@ void Hyper::command(int narg, char **arg)

		if (hyperenable) fix_hyper->init_hyper();

		timer->barrier_start();
		time_start = timer->get_wall(Timer::TOTAL);

		// perform initial minimization and bond list creation

		int nevent = 0;
		@@ -198,6 +195,14 @@ void Hyper::command(int narg, char **arg)
		if (hyperenable) fix_hyper->build_bond_list(0);
		fix_event->restore_state_quench();

		// reset stats and timers to skip HD setup

		nbuild = ndanger = 0;
		time_dynamics = time_quench = 0.0;

		timer->barrier_start();
		time_start = timer->get_wall(Timer::TOTAL);

		// main loop: dynamics, store state, quench, check event, restore state

		int ecount;

+8 −10

Original line number	Diff line number	Diff line
		@@ -1046,10 +1046,6 @@ void CommBrick::reverse_comm_fix(Fix *fix, int size)
		reverse communication invoked by a Fix with variable size data
		query fix for pack size to insure buf_send is big enough
		handshake sizes before each Irecv/Send to insure buf_recv is big enough
		this removes the if tests on sendnum and recvnum to make MPI calls,
		as in reverse_comm_fix(), b/c the caller may still want to
		exchange a message even if the send/recv swap has no atoms,
		e.g. a reduced count = 0 of atoms to send/recv, as in fix hyper/local
		------------------------------------------------------------------------- */

		void CommBrick::reverse_comm_fix_variable(Fix *fix)
		@@ -1074,12 +1070,14 @@ void CommBrick::reverse_comm_fix_variable(Fix *fix)
		&nrecv,1,MPI_INT,sendproc[iswap],0,world,
		MPI_STATUS_IGNORE);

		if (sendnum[iswap]) {
		if (nrecv > maxrecv) grow_recv(nrecv);
		MPI_Irecv(buf_recv,maxrecv,MPI_DOUBLE,sendproc[iswap],0,
		world,&request);

		}
		if (recvnum[iswap])
		MPI_Send(buf_send,nsend,MPI_DOUBLE,recvproc[iswap],0,world);
		MPI_Wait(&request,MPI_STATUS_IGNORE);
		if (sendnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
		buf = buf_recv;
		} else buf = buf_send;