(d9df67de) · Commits · 郑智淋 / lammps

src/GRANULAR/Install.csh

+0 −4

Original line number	Diff line number	Diff line
		@@ -6,7 +6,6 @@ if ($1 == 1) then

		cp atom_vec_granular.cpp ..
		cp fix_freeze.cpp ..
		cp fix_gran_diag.cpp ..
		cp fix_nve_gran.cpp ..
		cp fix_pour.cpp ..
		cp fix_wall_gran.cpp ..
		@@ -16,7 +15,6 @@ if ($1 == 1) then

		cp atom_vec_granular.h ..
		cp fix_freeze.h ..
		cp fix_gran_diag.h ..
		cp fix_nve_gran.h ..
		cp fix_pour.h ..
		cp fix_wall_gran.h ..
		@@ -31,7 +29,6 @@ else if ($1 == 0) then

		rm ../atom_vec_granular.cpp
		rm ../fix_freeze.cpp
		rm ../fix_gran_diag.cpp
		rm ../fix_nve_gran.cpp
		rm ../fix_pour.cpp
		rm ../fix_wall_gran.cpp
		@@ -41,7 +38,6 @@ else if ($1 == 0) then

		rm ../atom_vec_granular.h
		rm ../fix_freeze.h
		rm ../fix_gran_diag.h
		rm ../fix_nve_gran.h
		rm ../fix_pour.h
		rm ../fix_wall_gran.h

src/GRANULAR/fix_gran_diag.cpp

deleted100644 → 0

+0 −1009

File deleted.

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src/GRANULAR/fix_gran_diag.h

deleted100644 → 0

+0 −60

Original line number	Diff line number	Diff line
		/* ----------------------------------------------------------------------
		LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
		http://lammps.sandia.gov, Sandia National Laboratories
		Steve Plimpton, sjplimp@sandia.gov

		Copyright (2003) Sandia Corporation. Under the terms of Contract
		DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
		certain rights in this software. This software is distributed under
		the GNU General Public License.

		See the README file in the top-level LAMMPS directory.
		------------------------------------------------------------------------- */

		#ifndef FIX_GRAN_DIAG_H
		#define FIX_GRAN_DIAG_H

		#include "stdio.h"
		#include "fix.h"

		namespace LAMMPS_NS {

		class FixGranDiag : public Fix {
		public:
		FixGranDiag(class LAMMPS , int, char *);
		~FixGranDiag();
		int setmask();
		void init();
		void setup();
		void end_of_step();

		private:
		int me,first,pairstyle,nlayers,maxlayers,dim;
		FILE fpden,fpvel,*fpstr;
		double step,stepinv,boxlo,PI;
		double dt,xkk,xkkt,xmu,gamman_dl,gammas_dl;
		int freeze_group_bit;

		int *numdens;
		double *dendens;
		double velx,vely,*velz;
		double velxx,velyy,velzz,velxy,velxz,velyz;
		double sigxx,sigyy,sigzz,sigxy,sigxz,sigyz;
		double velx11,vely11,*velz11;
		double velxx11,velyy11,velzz11,velxy11,velxz11,velyz11;
		double velfxx,velfyy,velfzz,velfxy,velfxz,velfyz;
		double sigx2,sigy2,sigz2,sigxy2,sigxz2,sigyz2;

		class Pair *pair;
		class NeighList list,listgran;

		void allocate();
		void deallocate();
		void stress_no_history();
		void stress_history();
		void stress_hertzian();
		};

		}

		#endif

src/GRANULAR/style_granular.h

+0 −2

Original line number	Diff line number	Diff line
		@@ -21,7 +21,6 @@ AtomStyle(granular,AtomVecGranular)

		#ifdef FixInclude
		#include "fix_freeze.h"
		#include "fix_gran_diag.h"
		#include "fix_nve_gran.h"
		#include "fix_pour.h"
		#include "fix_shear_history.h"
		@@ -30,7 +29,6 @@ AtomStyle(granular,AtomVecGranular)

		#ifdef FixClass
		FixStyle(freeze,FixFreeze)
		FixStyle(gran/diag,FixGranDiag)
		FixStyle(nve/gran,FixNVEGran)
		FixStyle(pour,FixPour)
		FixStyle(SHEAR_HISTORY,FixShearHistory)

src/MEAM/pair_meam.cpp

+17 −8

Original line number	Diff line number	Diff line
		@@ -122,6 +122,15 @@ void PairMEAM::compute(int eflag, int vflag)
		int ilist_half,jlist_half,numneigh_half,*firstneigh_half;
		int numneigh_full,*firstneigh_full;

		evdwl = 0.0;
		if (eflag \|\| vflag) ev_setup(eflag,vflag);
		else evflag = vflag_fdotr = 0;

		// error check (for now)

		if (eflag_atom \|\| vflag_atom)
		error->all("Pair style meam does not yet support peratom energy/virial");

		// grow local arrays if necessary

		if (atom->nmax > nmax) {
		@@ -176,7 +185,7 @@ void PairMEAM::compute(int eflag, int vflag)
		// check size of scrfcn based on half neighbor list

		int nlocal = atom->nlocal;
		int nall = atom->nlocal + atom->nghost;
		int nall = nlocal + atom->nghost;

		n = 0;
		for (ii = 0; ii < inum_half; ii++) n += numneigh_half[ilist_half[ii]];
		@@ -194,9 +203,6 @@ void PairMEAM::compute(int eflag, int vflag)
		(double ) memory->smalloc(maxneighsizeof(double),"pair:fcpair");
		}

		eng_vdwl = 0.0;
		if (vflag) for (i = 0; i < 6; i++) virial[i] = 0.0;

		// zero out local arrays

		for (i = 0; i < nall; i++) {
		@@ -229,7 +235,7 @@ void PairMEAM::compute(int eflag, int vflag)
		for (ii = 0; ii < inum_half; ii++) {
		i = ilist_half[ii];
		ifort = i+1;
		meam_dens_init_(&ifort,&nmax,&eflag,&eng_vdwl,&ntype,type,fmap,&x[0][0],
		meam_dens_init_(&ifort,&nmax,&eflag,&evdwl,&ntype,type,fmap,&x[0][0],
		&numneigh_half[i],firstneigh_half[i],
		&numneigh_full[i],firstneigh_full[i],
		&scrfcn[offset],&dscrfcn[offset],&fcpair[offset],
		@@ -246,7 +252,7 @@ void PairMEAM::compute(int eflag, int vflag)
		reverse_flag = 0;
		comm->reverse_comm_pair(this);

		meam_dens_final_(&nlocal,&nmax,&eflag,&eng_vdwl,&ntype,type,fmap,
		meam_dens_final_(&nlocal,&nmax,&eflag,&evdwl,&ntype,type,fmap,
		&arho1[0][0],&arho2[0][0],arho2b,&arho3[0][0],
		&arho3b[0][0],&t_ave[0][0],gamma,dgamma1,
		dgamma2,dgamma3,rho,rho0,rho1,rho2,rho3,frhop,&errorflag);
		@@ -263,7 +269,7 @@ void PairMEAM::compute(int eflag, int vflag)
		for (ii = 0; ii < inum_half; ii++) {
		i = ilist_half[ii];
		ifort = i+1;
		meam_force_(&ifort,&nmax,&eflag,&eng_vdwl,&ntype,type,fmap,&x[0][0],
		meam_force_(&ifort,&nmax,&eflag,&evdwl,&ntype,type,fmap,&x[0][0],
		&numneigh_half[i],firstneigh_half[i],
		&numneigh_full[i],firstneigh_full[i],
		&scrfcn[offset],&dscrfcn[offset],&fcpair[offset],
		@@ -286,7 +292,10 @@ void PairMEAM::compute(int eflag, int vflag)
		neigh_f2c(inum_half,ilist_half,numneigh_half,firstneigh_half);
		neigh_f2c(inum_half,ilist_half,numneigh_full,firstneigh_full);

		if (vflag == 2) virial_compute();
		// just sum global energy (for now)

		if (evflag) ev_tally(0,0,nlocal,newton_pair,evdwl,0.0,0.0,0.0,0.0);
		if (vflag_fdotr) virial_compute();
		}

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

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