Merge pull request #1272 from lammps/utility-functions (eaf2ca9c) · Commits · 郑智淋 / lammps

src/GPU/fix_gpu.cpp

+7 −12

Original line number	Diff line number	Diff line
		@@ -30,6 +30,7 @@
		#include "neighbor.h"
		#include "citeme.h"
		#include "error.h"
		#include "utils.h"

		using namespace LAMMPS_NS;
		using namespace FixConst;
		@@ -221,12 +222,11 @@ void FixGPU::init()
		// hybrid cannot be used with force/neigh option

		if (_gpu_mode == GPU_NEIGH \|\| _gpu_mode == GPU_HYB_NEIGH)
		if (force->pair_match("hybrid",1) != NULL \|\|
		force->pair_match("hybrid/overlay",1) != NULL)
		if (force->pair_match("^hybrid",0) != NULL)
		error->all(FLERR,"Cannot use pair hybrid with GPU neighbor list builds");

		if (_particle_split < 0)
		if (force->pair_match("hybrid",1) != NULL \|\|
		force->pair_match("hybrid/overlay",1) != NULL)
		if (force->pair_match("^hybrid",0) != NULL)
		error->all(FLERR,"GPU split param must be positive "
		"for hybrid pair styles");

		@@ -243,21 +243,16 @@ void FixGPU::init()

		// make sure fdotr virial is not accumulated multiple times

		if (force->pair_match("hybrid",1) != NULL) {
		if (force->pair_match("^hybrid",0) != NULL) {
		PairHybrid hybrid = (PairHybrid ) force->pair;
		for (int i = 0; i < hybrid->nstyles; i++)
		if (strstr(hybrid->keywords[i],"/gpu")==NULL)
		force->pair->no_virial_fdotr_compute = 1;
		} else if (force->pair_match("hybrid/overlay",1) != NULL) {
		PairHybridOverlay hybrid = (PairHybridOverlay ) force->pair;
		for (int i = 0; i < hybrid->nstyles; i++)
		if (strstr(hybrid->keywords[i],"/gpu")==NULL)
		if (!utils::strmatch(hybrid->keywords[i],"/gpu$"))
		force->pair->no_virial_fdotr_compute = 1;
		}

		// rRESPA support

		if (strstr(update->integrate_style,"respa"))
		if (utils::strmatch(update->integrate_style,"^respa"))
		_nlevels_respa = ((Respa *) update->integrate)->nlevels;
		}

src/GPU/pair_eam_alloy_gpu.cpp

+8 −6

Original line number	Diff line number	Diff line
		@@ -29,6 +29,8 @@
		#include "neigh_request.h"
		#include "gpu_extra.h"
		#include "domain.h"
		#include "utils.h"


		using namespace LAMMPS_NS;

		@@ -374,10 +376,10 @@ void PairEAMAlloyGPU::read_file(char *filename)

		int n;
		if (me == 0) {
		fgets(line,MAXLINE,fptr);
		fgets(line,MAXLINE,fptr);
		fgets(line,MAXLINE,fptr);
		fgets(line,MAXLINE,fptr);
		utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
		utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
		utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
		utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
		n = strlen(line) + 1;
		}
		MPI_Bcast(&n,1,MPI_INT,0,world);
		@@ -402,7 +404,7 @@ void PairEAMAlloyGPU::read_file(char *filename)
		delete [] words;

		if (me == 0) {
		fgets(line,MAXLINE,fptr);
		utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
		sscanf(line,"%d %lg %d %lg %lg",
		&file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
		}
		@@ -422,7 +424,7 @@ void PairEAMAlloyGPU::read_file(char *filename)
		int i,j,tmp;
		for (i = 0; i < file->nelements; i++) {
		if (me == 0) {
		fgets(line,MAXLINE,fptr);
		utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
		sscanf(line,"%d %lg",&tmp,&file->mass[i]);
		}
		MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world);

src/MANYBODY/fix_qeq_comb.cpp

+5 −3

Original line number	Diff line number	Diff line
		@@ -33,6 +33,8 @@
		#include "update.h"
		#include "memory.h"
		#include "error.h"
		#include "utils.h"

		using namespace LAMMPS_NS;
		using namespace FixConst;

		@@ -121,12 +123,12 @@ void FixQEQComb::init()
		if (!atom->q_flag)
		error->all(FLERR,"Fix qeq/comb requires atom attribute q");

		comb = (PairComb *) force->pair_match("comb",1);
		comb3 = (PairComb3 *) force->pair_match("comb3",1);
		comb = (PairComb *) force->pair_match("^comb",0);
		comb3 = (PairComb3 *) force->pair_match("^comb3",0);
		if (comb == NULL && comb3 == NULL)
		error->all(FLERR,"Must use pair_style comb or comb3 with fix qeq/comb");

		if (strstr(update->integrate_style,"respa")) {
		if (utils::strmatch(update->integrate_style,"^respa")) {
		ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
		if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
		}

src/MANYBODY/pair_adp.cpp

+14 −13

Original line number	Diff line number	Diff line
		@@ -28,6 +28,7 @@
		#include "neigh_list.h"
		#include "memory.h"
		#include "error.h"
		#include "utils.h"

		using namespace LAMMPS_NS;

		@@ -561,10 +562,10 @@ void PairADP::read_file(char *filename)

		int n;
		if (me == 0) {
		fgets(line,MAXLINE,fp);
		fgets(line,MAXLINE,fp);
		fgets(line,MAXLINE,fp);
		fgets(line,MAXLINE,fp);
		utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
		utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
		utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
		utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
		n = strlen(line) + 1;
		}
		MPI_Bcast(&n,1,MPI_INT,0,world);
		@@ -589,7 +590,7 @@ void PairADP::read_file(char *filename)
		delete [] words;

		if (me == 0) {
		fgets(line,MAXLINE,fp);
		utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
		sscanf(line,"%d %lg %d %lg %lg",
		&file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
		}
		@@ -613,32 +614,32 @@ void PairADP::read_file(char *filename)
		int i,j,tmp;
		for (i = 0; i < file->nelements; i++) {
		if (me == 0) {
		fgets(line,MAXLINE,fp);
		utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
		sscanf(line,"%d %lg",&tmp,&file->mass[i]);
		}
		MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world);

		if (me == 0) grab(fp,file->nrho,&file->frho[i][1]);
		if (me == 0) grab(fp,filename,file->nrho,&file->frho[i][1]);
		MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world);
		if (me == 0) grab(fp,file->nr,&file->rhor[i][1]);
		if (me == 0) grab(fp,filename,file->nr,&file->rhor[i][1]);
		MPI_Bcast(&file->rhor[i][1],file->nr,MPI_DOUBLE,0,world);
		}

		for (i = 0; i < file->nelements; i++)
		for (j = 0; j <= i; j++) {
		if (me == 0) grab(fp,file->nr,&file->z2r[i][j][1]);
		if (me == 0) grab(fp,filename,file->nr,&file->z2r[i][j][1]);
		MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world);
		}

		for (i = 0; i < file->nelements; i++)
		for (j = 0; j <= i; j++) {
		if (me == 0) grab(fp,file->nr,&file->u2r[i][j][1]);
		if (me == 0) grab(fp,filename,file->nr,&file->u2r[i][j][1]);
		MPI_Bcast(&file->u2r[i][j][1],file->nr,MPI_DOUBLE,0,world);
		}

		for (i = 0; i < file->nelements; i++)
		for (j = 0; j <= i; j++) {
		if (me == 0) grab(fp,file->nr,&file->w2r[i][j][1]);
		if (me == 0) grab(fp,filename,file->nr,&file->w2r[i][j][1]);
		MPI_Bcast(&file->w2r[i][j][1],file->nr,MPI_DOUBLE,0,world);
		}

		@@ -918,14 +919,14 @@ void PairADP::interpolate(int n, double delta, double f, double *spline)
		only called by proc 0
		------------------------------------------------------------------------- */

		void PairADP::grab(FILE fp, int n, double list)
		void PairADP::grab(FILE fp, char filename, int n, double *list)
		{
		char *ptr;
		char line[MAXLINE];

		int i = 0;
		while (i < n) {
		fgets(line,MAXLINE,fp);
		utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
		ptr = strtok(line," \t\n\r\f");
		list[i++] = atof(ptr);
		while ((ptr = strtok(NULL," \t\n\r\f"))) list[i++] = atof(ptr);

src/MANYBODY/pair_adp.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -82,7 +82,7 @@ class PairADP : public Pair {
		void allocate();
		void array2spline();
		void interpolate(int, double, double , double *);
		void grab(FILE , int, double );
		void grab(FILE , char , int, double *);

		void read_file(char *);
		void file2array();

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