(d5aa0344) · Commits · 郑智淋 / lammps

src/KSPACE/pppm.cpp

+4 −3

Original line number	Diff line number	Diff line
		@@ -21,6 +21,7 @@
		#include "stdlib.h"
		#include "math.h"
		#include "pppm.h"
		#include "lmptype.h"
		#include "atom.h"
		#include "comm.h"
		#include "neighbor.h"
		@@ -854,7 +855,7 @@ void PPPM::set_grid()
		acons[7][6] = 4887769399.0 / 37838389248.0;

		double q2 = qsqsum / force->dielectric;
		double natoms = atom->natoms;
		bigint natoms = atom->natoms;

		// use xprd,yprd,zprd even if triclinic so grid size is the same
		// adjust z dimension for 2d slab PPPM
		@@ -1006,7 +1007,7 @@ int PPPM::factorable(int n)
		compute RMS precision for a dimension
		------------------------------------------------------------------------- */

		double PPPM::rms(double h, double prd, double natoms,
		double PPPM::rms(double h, double prd, bigint natoms,
		double q2, double **acons)
		{
		double sum = 0.0;
		@@ -1027,7 +1028,7 @@ double PPPM::diffpr(double hx, double hy, double hz, double q2, double **acons)
		double xprd = domain->xprd;
		double yprd = domain->yprd;
		double zprd = domain->zprd;
		double natoms = atom->natoms;
		bigint natoms = atom->natoms;

		lprx = rms(hx,xprd,natoms,q2,acons);
		lpry = rms(hy,yprd,natoms,q2,acons);

+2 −1

Original line number	Diff line number	Diff line
		@@ -21,6 +21,7 @@ KSpaceStyle(pppm,PPPM)
		#define LMP_PPPM_H

		#include "kspace.h"
		#include "lmptype.h"

		namespace LAMMPS_NS {

		@@ -83,7 +84,7 @@ class PPPM : public KSpace {
		void allocate();
		void deallocate();
		int factorable(int);
		double rms(double, double, double, double, double **);
		double rms(double, double, bigint, double, double **);
		double diffpr(double, double, double, double, double **);
		void compute_gf_denom();
		double gf_denom(double, double, double);

+5 −5

Original line number	Diff line number	Diff line
		@@ -110,10 +110,10 @@ void FixNEB::init()
		memory->destroy_2d_double_array(xprev);
		memory->destroy_2d_double_array(xnext);
		memory->destroy_2d_double_array(tangent);
		natoms = atom->nlocal;
		xprev = memory->create_2d_double_array(natoms,3,"neb:xprev");
		xnext = memory->create_2d_double_array(natoms,3,"neb:xnext");
		tangent = memory->create_2d_double_array(natoms,3,"neb:tangent");
		nebatoms = atom->nlocal;
		xprev = memory->create_2d_double_array(nebatoms,3,"neb:xprev");
		xnext = memory->create_2d_double_array(nebatoms,3,"neb:xnext");
		tangent = memory->create_2d_double_array(nebatoms,3,"neb:tangent");
		}

		/* ---------------------------------------------------------------------- */
		@@ -167,7 +167,7 @@ void FixNEB::min_post_force(int vflag)
		double **x = atom->x;
		int *mask = atom->mask;
		int nlocal = atom->nlocal;
		if (nlocal != natoms) error->one("Atom count changed in fix neb");
		if (nlocal != nebatoms) error->one("Atom count changed in fix neb");

		if (ireplica == 0)
		MPI_Send(x[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld);

+1 −1

+3 −4

Original line number	Diff line number	Diff line
		@@ -20,6 +20,7 @@
		#include "stdlib.h"
		#include "string.h"
		#include "prd.h"
		#include "lmptype.h"
		#include "universe.h"
		#include "update.h"
		#include "atom.h"
		@@ -47,8 +48,6 @@

		using namespace LAMMPS_NS;

		#define MAXINT 0x7FFFFFFF

		/* ---------------------------------------------------------------------- */

		PRD::PRD(LAMMPS *lmp) : Pointers(lmp) {}
		@@ -117,7 +116,7 @@ void PRD::command(int narg, char **arg)

		// workspace for inter-replica communication via gathers

		natoms = static_cast<int> (atom->natoms);
		natoms = atom->natoms;

		displacements = NULL;
		tagall = NULL;
		@@ -432,7 +431,7 @@ void PRD::dephase()
		timer->barrier_start(TIME_LOOP);

		for (int i = 0; i < n_dephase; i++) {
		int seed = static_cast<int> (random_dephase->uniform() * MAXINT);
		int seed = static_cast<int> (random_dephase->uniform() * MAXINT32);
		if (seed == 0) seed = 1;
		velocity->create(temp_dephase,seed);
		update->integrate->run(t_dephase);