Merge branch 'master' of https://github.com/charlessievers/lammps into... (809d481f) · Commits · 郑智淋 / lammps

src/REPLICA/temper.cpp

+11 −1

Original line number	Diff line number	Diff line
		@@ -219,7 +219,17 @@ void Temper::command(int narg, char **arg)

		timer->init_timeout();
		update->integrate->run(nevery);
		if (timer->is_timeout()) break;

		// check for timeout across all procs

		int my_timeout=0;
		int any_timeout=0;
		if (timer->is_timeout()) my_timeout=1;
		MPI_Allreduce(&my_timeout, &any_timeout, 1, MPI_INT, MPI_SUM, universe->uworld);
		if (any_timeout) {
		timer->force_timeout();
		break;
		}

		// compute PE
		// notify compute it will be called at next swap

src/USER-MISC/temper_grem.cpp

+11 −1

Original line number	Diff line number	Diff line
		@@ -241,7 +241,17 @@ void TemperGrem::command(int narg, char **arg)

		timer->init_timeout();
		update->integrate->run(nevery);
		if (timer->is_timeout()) break;

		// check for timeout across all procs

		int my_timeout=0;
		int any_timeout=0;
		if (timer->is_timeout()) my_timeout=1;
		MPI_Allreduce(&my_timeout, &any_timeout, 1, MPI_INT, MPI_SUM, universe->uworld);
		if (any_timeout) {
		timer->force_timeout();
		break;
		}

		// compute PE
		// notify compute it will be called at next swap

src/USER-MISC/temper_npt.cpp

+11 −1

Original line number	Diff line number	Diff line
		@@ -220,7 +220,17 @@ void TemperNPT::command(int narg, char **arg)

		timer->init_timeout();
		update->integrate->run(nevery);
		if (timer->is_timeout()) break;

		// check for timeout across all procs

		int my_timeout=0;
		int any_timeout=0;
		if (timer->is_timeout()) my_timeout=1;
		MPI_Allreduce(&my_timeout, &any_timeout, 1, MPI_INT, MPI_SUM, universe->uworld);
		if (any_timeout) {
		timer->force_timeout();
		break;
		}

		// compute PE
		// notify compute it will be called at next swap

src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp

+17 −2

Original line number	Diff line number	Diff line
		@@ -23,7 +23,9 @@
		#include "atom.h"
		#include "force.h"
		#include "comm.h"
		#include "neighbor.h"
		#include "neigh_list.h"
		#include "neigh_request.h"
		#include "memory.h"
		#include "error.h"
		#include "domain.h"
		@@ -238,7 +240,7 @@ void PairSDPDTaitwaterIsothermal::allocate () {
		void PairSDPDTaitwaterIsothermal::settings (int narg, char **arg) {
		if (narg != 2 && narg != 3)
		error->all (FLERR, "Illegal number of arguments for "
		"pair_style sdpd/taitwater/morris/isothermal");
		"pair_style sdpd/taitwater/isothermal");

		temperature = force->numeric (FLERR, arg[0]);
		viscosity = force->numeric (FLERR, arg[1]);
		@@ -297,13 +299,26 @@ void PairSDPDTaitwaterIsothermal::coeff (int narg, char **arg) {
		error->all(FLERR,"Incorrect args for pair coefficients");
		}

		/* ----------------------------------------------------------------------
		init specific to this pair style
		------------------------------------------------------------------------- */

		void PairSDPDTaitwaterIsothermal::init_style()
		{
		if ((!atom->rho_flag) \|\| (atom->drho == NULL))
		error->all(FLERR,"Pair style dpd/taitwater/isothermal requires atom "
		"attributes rho and drho");

		neighbor->request(this,instance_me);
		}

		/* ----------------------------------------------------------------------
		init for one type pair i,j and corresponding j,i
		------------------------------------------------------------------------- */

		double PairSDPDTaitwaterIsothermal::init_one (int i, int j) {
		if (setflag[i][j] == 0)
		error->all(FLERR,"Not all pair sph/taitwater/morris coeffs are set");
		error->all(FLERR,"Not all pair sdpd/taitwater/isothermal coeffs are set");

		cut[j][i] = cut[i][j];

src/USER-SDPD/pair_sdpd_taitwater_isothermal.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -36,6 +36,7 @@ class PairSDPDTaitwaterIsothermal : public Pair {
		void settings (int, char **);
		void coeff (int, char **);
		virtual double init_one (int, int);
		virtual void init_style();

		protected:
		double viscosity, temperature;

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