(c9495408) · Commits · 郑智淋 / lammps

src/MANYBODY/fix_qeq_comb.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -119,7 +119,7 @@ void FixQEQComb::init()
		nlevels_respa = ((Respa *) update->integrate)->nlevels;

		ngroup = group->count(igroup);
		if (ngroup == 0.0) error->all("Fix qeq/comb group has no atoms");
		if (ngroup == 0) error->all("Fix qeq/comb group has no atoms");
		}

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

src/MANYBODY/fix_qeq_comb.h

+2 −1

Original line number	Diff line number	Diff line
		@@ -22,6 +22,7 @@ FixStyle(qeq/comb,FixQEQComb)

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

		namespace LAMMPS_NS {

		@@ -40,7 +41,7 @@ class FixQEQComb : public Fix {
		int me,firstflag;
		double precision;
		int nlevels_respa;
		double ngroup;
		bigint ngroup;
		FILE *fp;

		class PairComb *comb;

src/SRD/fix_srd.cpp

+14 −14

Original line number	Diff line number	Diff line
		@@ -1075,7 +1075,7 @@ void FixSRD::vbin_unpack(double buf, BinAve vbin, int n, int *list)

		void FixSRD::collisions_single()
		{
		int i,j,k,m,type,nbig,ibin,ibounce,inside,collide_flag;
		int i,j,k,m,type,mbig,ibin,ibounce,inside,collide_flag;
		double dt,t_remain;
		double norm[3],xscoll[3],xbcoll[3],vsnew[3];
		Big *big;
		@@ -1107,11 +1107,11 @@ void FixSRD::collisions_single()
		dt = dt_big;

		while (collide_flag) {
		nbig = nbinbig[ibin];
		if (ibounce == 0) ncheck += nbig;
		mbig = nbinbig[ibin];
		if (ibounce == 0) ncheck += mbig;

		collide_flag = 0;
		for (m = 0; m < nbig; m++) {
		for (m = 0; m < mbig; m++) {
		k = binbig[ibin][m];
		big = &biglist[k];
		j = big->index;
		@@ -1236,7 +1236,7 @@ void FixSRD::collisions_single()

		void FixSRD::collisions_multi()
		{
		int i,j,k,m,type,nbig,ibin,ibounce,inside,jfirst,typefirst;
		int i,j,k,m,type,mbig,ibin,ibounce,inside,jfirst,typefirst;
		double dt,t_remain,t_first;
		double norm[3],xscoll[3],xbcoll[3],vsnew[3];
		double normfirst[3],xscollfirst[3],xbcollfirst[3];
		@@ -1268,11 +1268,11 @@ void FixSRD::collisions_multi()
		dt = dt_big;

		while (1) {
		nbig = nbinbig[ibin];
		if (ibounce == 0) ncheck += nbig;
		mbig = nbinbig[ibin];
		if (ibounce == 0) ncheck += mbig;

		t_first = 0.0;
		for (m = 0; m < nbig; m++) {
		for (m = 0; m < mbig; m++) {
		k = binbig[ibin][m];
		big = &biglist[k];
		j = big->index;
		@@ -2236,9 +2236,9 @@ void FixSRD::parameterize()

		// particle counts

		double nbig = 0.0;
		if (bigexist) nbig = group->count(biggroup);
		double nsrd = group->count(igroup);
		bigint mbig = 0;
		if (bigexist) mbig = group->count(biggroup);
		bigint nsrd = group->count(igroup);

		// mass_big = total mass of all big particles

		@@ -2293,7 +2293,7 @@ void FixSRD::parameterize()
		else
		ncell = volsrd / (binsize3x*binsize3y);

		srd_per_cell = nsrd / ncell;
		srd_per_cell = (double) nsrd / ncell;

		// kinematic viscosity of SRD fluid
		// output in cm^2/sec units, converted by xxt2kmu
		@@ -2317,7 +2317,7 @@ void FixSRD::parameterize()
		if (me == 0) {
		if (screen) {
		fprintf(screen,"SRD info:\n");
		fprintf(screen," SRD/big particles = %g %g\n",nsrd,nbig);
		fprintf(screen," SRD/big particles = %lu %lu\n",nsrd,mbig);
		fprintf(screen," big particle diameter max/min = %g %g\n",
		maxbigdiam,minbigdiam);
		fprintf(screen," SRD temperature & lamda = %g %g\n",
		@@ -2332,7 +2332,7 @@ void FixSRD::parameterize()
		}
		if (logfile) {
		fprintf(logfile,"SRD info:\n");
		fprintf(logfile," SRD/big particles = %g %g\n",nsrd,nbig);
		fprintf(logfile," SRD/big particles = %lu %lu\n",nsrd,mbig);
		fprintf(logfile," big particle diameter max/min = %g %g\n",
		maxbigdiam,minbigdiam);
		fprintf(logfile," SRD temperature & lamda = %g %g\n",

src/USER-IMD/fix_imd.cpp

+7 −8

Original line number	Diff line number	Diff line
		@@ -230,7 +230,7 @@ FixIMD::FixIMD(LAMMPS lmp, int narg, char *arg) :

		imd_port = atoi(arg[3]);
		if (imd_port < 1024)
		error->all("Illegal fix imd parameter. port < 1024.");
		error->all("Illegal fix imd parameter: port < 1024");

		/* default values for optional flags */
		unwrap_flag = 0;
		@@ -259,7 +259,7 @@ FixIMD::FixIMD(LAMMPS lmp, int narg, char *arg) :
		} else if (0 == strcmp(arg[argsdone], "trate")) {
		imd_trate = atoi(arg[argsdone+1]);
		} else {
		error->all("Unknown fix imd parameter.");
		error->all("Unknown fix imd parameter");
		}
		++argsdone; ++argsdone;
		}
		@@ -268,12 +268,11 @@ FixIMD::FixIMD(LAMMPS lmp, int narg, char *arg) :
		if (imd_trate < 1)
		error->all("Illegal fix imd parameter. trate < 1.");

		if (igroup == group->find("all")) {
		num_coords = static_cast<int> (atom->natoms);
		} else {
		num_coords = static_cast<int> (group->count(igroup));
		if (num_coords <= 0) error->all("Invalid number of group atoms for 'fix imd'");
		}
		bigint n;
		if (igroup == group->find("all")) n = atom->natoms;
		else n = group->count(igroup);
		if (n > MAXINT32) error->all("Too many atoms for fix imd");
		num_coords = static_cast<int> (n);

		MPI_Comm_rank(world,&me);

src/compute_reduce.cpp

+10 −8

Original line number	Diff line number	Diff line
		@@ -14,6 +14,7 @@
		#include "string.h"
		#include "stdlib.h"
		#include "compute_reduce.h"
		#include "lmptype.h"
		#include "atom.h"
		#include "update.h"
		#include "domain.h"
		@@ -589,7 +590,7 @@ double ComputeReduce::compute_one(int m, int flag)

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

		double ComputeReduce::count(int m)
		bigint ComputeReduce::count(int m)
		{
		int vidx = value2index[m];
		int aidx = argindex[m];
		@@ -601,9 +602,9 @@ double ComputeReduce::count(int m)
		if (flavor[m] == PERATOM) {
		return group->count(igroup);
		} else if (flavor[m] == LOCAL) {
		double ncount = compute->size_local_rows;
		double ncountall;
		MPI_Allreduce(&ncount,&ncountall,1,MPI_DOUBLE,MPI_SUM,world);
		bigint ncount = compute->size_local_rows;
		bigint ncountall;
		MPI_Allreduce(&ncount,&ncountall,1,MPI_UNSIGNED_LONG,MPI_SUM,world);
		return ncountall;
		}
		} else if (which[m] == FIX) {
		@@ -611,15 +612,16 @@ double ComputeReduce::count(int m)
		if (flavor[m] == PERATOM) {
		return group->count(igroup);
		} else if (flavor[m] == LOCAL) {
		double ncount = fix->size_local_rows;
		double ncountall;
		MPI_Allreduce(&ncount,&ncountall,1,MPI_DOUBLE,MPI_SUM,world);
		bigint ncount = fix->size_local_rows;
		bigint ncountall;
		MPI_Allreduce(&ncount,&ncountall,1,MPI_UNSIGNED_LONG,MPI_SUM,world);
		return ncountall;
		}
		} else if (which[m] == VARIABLE)
		return group->count(igroup);

		return 0.0;
		bigint dummy = 0;
		return dummy;
		}

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

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