Merge pull request #2132 from akohlmey/collected-bugfixes-and-updates (e641671d) · Commits · 郑智淋 / lammps

doc/src/Commands_all.rst

+1 −0

Original line number	Diff line number	Diff line
		@@ -94,6 +94,7 @@ An alphabetic list of all general LAMMPS commands.
		* :doc:`package <package>`
		* :doc:`pair_coeff <pair_coeff>`
		* :doc:`pair_modify <pair_modify>`
		* :doc:`pair_style <pair_style>`
		* :doc:`pair_write <pair_write>`
		* :doc:`partition <partition>`
		* :doc:`prd <prd>`

src/KIM/kim_init.cpp

+3 −2

Original line number	Diff line number	Diff line
		@@ -57,6 +57,8 @@
		------------------------------------------------------------------------- */

		#include "kim_init.h"
		#include "fix_store_kim.h"
		#include "kim_units.h"
		#include <cstring>
		#include <string>
		#include <sstream>
		@@ -71,8 +73,7 @@
		#include "input.h"
		#include "variable.h"
		#include "citeme.h"
		#include "fix_store_kim.h"
		#include "kim_units.h"
		#include "utils.h"

		extern "C" {
		#include "KIM_SimulatorHeaders.h"

src/USER-PLUMED/fix_plumed.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -82,6 +82,7 @@ FixPlumed::FixPlumed(LAMMPS lmp, int narg, char *arg) :
		error->all(FLERR,"Incompatible API version for PLUMED in fix plumed. "
		"Only Plumed 2.4.x, 2.5.x, and 2.6.x are tested and supported.");

		#if !defined(MPI_STUBS)
		// If the -partition option is activated then enable
		// inter-partition communication

		@@ -108,7 +109,6 @@ FixPlumed::FixPlumed(LAMMPS lmp, int narg, char *arg) :
		// whereas if partitions are not defined then world is equal to
		// MPI_COMM_WORLD.

		#if !defined(MPI_STUBS)
		// plumed does not know about LAMMPS using the MPI STUBS library and will
		// fail if this is called under these circumstances
		p->cmd("setMPIComm",&world);

src/USER-QTB/fix_qbmsst.cpp

+101 −109

Original line number	Diff line number	Diff line
		@@ -21,6 +21,7 @@
		#include <cmath>
		#include <cstring>
		#include <cstdlib>
		#include <string>
		#include "atom.h"
		#include "force.h"
		#include "update.h"
		@@ -34,6 +35,7 @@
		#include "kspace.h"
		#include "math_const.h"
		#include "utils.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;
		using namespace FixConst;
		@@ -98,58 +100,71 @@ FixQBMSST::FixQBMSST(LAMMPS lmp, int narg, char *arg) :
		while (iarg < narg) {
		if (strcmp(arg[iarg],"q") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command");
		qmass = atof(arg[iarg+1]); if (qmass < 0.0) error->all(FLERR,"Fix qbmsst qmass must be >= 0.0");
		qmass = force->numeric(FLERR,arg[iarg+1]);
		if (qmass < 0.0) error->all(FLERR,"Fix qbmsst qmass must be >= 0.0");
		iarg += 2;
		} else if (strcmp(arg[iarg],"mu") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command");
		mu = atof(arg[iarg+1]); if (mu < 0.0) error->all(FLERR,"Fix qbmsst mu must be >= 0.0");
		mu = force->numeric(FLERR,arg[iarg+1]);
		if (mu < 0.0) error->all(FLERR,"Fix qbmsst mu must be >= 0.0");
		iarg += 2;
		} else if (strcmp(arg[iarg],"p0") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command");
		p0 = atof(arg[iarg+1]); if (p0 < 0.0) error->all(FLERR,"Fix qbmsst p0 must be >= 0.0");
		p0 = force->numeric(FLERR,arg[iarg+1]);
		if (p0 < 0.0) error->all(FLERR,"Fix qbmsst p0 must be >= 0.0");
		p0_set = 1;
		iarg += 2;
		} else if (strcmp(arg[iarg],"v0") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command");
		v0 = atof(arg[iarg+1]); if (v0 < 0.0) error->all(FLERR,"Fix qbmsst v0 must be >= 0.0");
		v0 = force->numeric(FLERR,arg[iarg+1]);
		if (v0 < 0.0) error->all(FLERR,"Fix qbmsst v0 must be >= 0.0");
		v0_set = 1;
		iarg += 2;
		} else if (strcmp(arg[iarg],"e0") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command");
		e0 = atof(arg[iarg+1]);
		e0 = force->numeric(FLERR,arg[iarg+1]);
		e0_set = 1;
		iarg += 2;
		} else if (strcmp(arg[iarg],"tscale") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command");
		tscale = atof(arg[iarg+1]); if (tscale < 0.0 \|\| tscale > 1.0) error->all(FLERR,"Fix qbmsst tscale must satisfy 0 <= tscale < 1");
		tscale = force->numeric(FLERR,arg[iarg+1]);
		if (tscale < 0.0 \|\| tscale > 1.0) error->all(FLERR,"Fix qbmsst tscale must satisfy 0 <= tscale < 1");
		iarg += 2;
		} else if (strcmp(arg[iarg],"damp") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command");
		t_period = atof(arg[iarg+1]); if (t_period <= 0.0) error->all(FLERR,"Fix qbmsst damp must be > 0.0"); fric_coef = 1/t_period;
		t_period = force->numeric(FLERR,arg[iarg+1]);
		if (t_period <= 0.0) error->all(FLERR,"Fix qbmsst damp must be > 0.0");
		fric_coef = 1/t_period;
		iarg += 2;
		} else if (strcmp(arg[iarg],"seed") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command");
		seed = atof(arg[iarg+1]); if (seed <= 0) error->all(FLERR,"Fix qbmsst seed must be a positive integer");
		seed = force->inumeric(FLERR,arg[iarg+1]);
		if (seed <= 0) error->all(FLERR,"Fix qbmsst seed must be a positive integer");
		iarg += 2;
		} else if (strcmp(arg[iarg],"f_max") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command");
		f_max = atof(arg[iarg+1]); if (f_max <= 0) error->all(FLERR,"Fix qbmsst f_max must be > 0.0");
		f_max = force->numeric(FLERR,arg[iarg+1]);
		if (f_max <= 0) error->all(FLERR,"Fix qbmsst f_max must be > 0.0");
		iarg += 2;
		} else if (strcmp(arg[iarg],"N_f") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command");
		N_f = atof(arg[iarg+1]); if (N_f <= 0) error->all(FLERR,"Fix qbmsst N_f must be a positive integer");
		N_f = force->inumeric(FLERR,arg[iarg+1]);
		if (N_f <= 0) error->all(FLERR,"Fix qbmsst N_f must be a positive integer");
		iarg += 2;
		} else if (strcmp(arg[iarg],"eta") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command");
		eta = atof(arg[iarg+1]); if (eta <= 0) error->all(FLERR,"Fix qbmsst eta must be >= 0.0");
		eta = force->numeric(FLERR,arg[iarg+1]);
		if (eta <= 0) error->all(FLERR,"Fix qbmsst eta must be >= 0.0");
		iarg += 2;
		} else if (strcmp(arg[iarg],"beta") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command");
		beta = atof(arg[iarg+1]); if (beta <= 0) error->all(FLERR,"Fix qbmsst beta must be a positive integer");
		beta = force->inumeric(FLERR,arg[iarg+1]);
		if (beta <= 0) error->all(FLERR,"Fix qbmsst beta must be a positive integer");
		iarg += 2;
		} else if (strcmp(arg[iarg],"T_init") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command");
		t_init = atof(arg[iarg+1]); if (t_init <= 0) error->all(FLERR,"Fix qbmsst T_init must be >= 0.0");
		t_init = force->numeric(FLERR,arg[iarg+1]);
		if (t_init <= 0) error->all(FLERR,"Fix qbmsst T_init must be >= 0.0");
		iarg += 2;
		} else error->all(FLERR,"Illegal fix qbmsst command");
		}
		@@ -157,48 +172,32 @@ FixQBMSST::FixQBMSST(LAMMPS lmp, int narg, char *arg) :
		// check for periodicity in controlled dimensions
		if (domain->nonperiodic) error->all(FLERR,"Fix qbmsst requires a periodic box");

		maxexchange = 6*N_f+3;

		// comments
		if (comm->me == 0) {
		if (screen) {
		fprintf(screen,"QBMSST parameters:\n");
		if (direction == 0) fprintf(screen," Shock in x direction\n");
		else if (direction == 1) fprintf(screen," Shock in y direction\n");
		else if (direction == 2) fprintf(screen," Shock in z direction\n");

		fprintf(screen," Cell mass-like parameter qmass (units of mass^2/length^4) = %12.5e\n", qmass);
		fprintf(screen," Shock velocity = %12.5e\n", velocity);
		fprintf(screen," Artificial viscosity (units of mass/length/time) = %12.5e\n", mu);
		std::string msg = "QBMSST parameters:\n";

		if (p0_set)
		fprintf(screen," Initial pressure specified to be %12.5e\n", p0);
		else fprintf(screen," Initial pressure calculated on first step\n");
		if (v0_set)
		fprintf(screen," Initial volume specified to be %12.5e\n", v0);
		else fprintf(screen," Initial volume calculated on first step\n");
		if (e0_set)
		fprintf(screen," Initial energy specified to be %12.5e\n", e0);
		else fprintf(screen," Initial energy calculated on first step\n");
		}
		if (logfile) {
		fprintf(logfile,"QBMSST parameters:\n");
		if (direction == 0) fprintf(logfile," Shock in x direction\n");
		else if (direction == 1) fprintf(logfile," Shock in y direction\n");
		else if (direction == 2) fprintf(logfile," Shock in z direction\n");
		if (direction == 0) msg += " Shock in x direction\n";
		else if (direction == 1) msg += " Shock in y direction\n";
		else if (direction == 2) msg += " Shock in z direction\n";

		fprintf(logfile," Cell mass-like parameter qmass (units of mass^2/length^4) = %12.5e\n", qmass);
		fprintf(logfile," Shock velocity = %12.5e\n", velocity);
		fprintf(logfile," Artificial viscosity (units of mass/length/time) = %12.5e\n", mu);
		msg += fmt::format(" Cell mass-like parameter qmass "
		"(units of mass^2/length^4) = {:12.5e}\n", qmass);
		msg += fmt::format(" Shock velocity = {:12.5e}\n", velocity);
		msg += fmt::format(" Artificial viscosity (units of "
		"mass/length/time) = {:12.5e}\n", mu);

		if (p0_set)
		fprintf(logfile," Initial pressure specified to be %12.5e\n", p0);
		else fprintf(logfile," Initial pressure calculated on first step\n");
		msg += fmt::format(" Initial pressure specified to be {:12.5e}\n", p0);
		else msg += " Initial pressure calculated on first step\n";
		if (v0_set)
		fprintf(logfile," Initial volume specified to be %12.5e\n", v0);
		else fprintf(logfile," Initial volume calculated on first step\n");
		msg += fmt::format(" Initial volume specified to be {:12.5e}\n", v0);
		else msg += " Initial volume calculated on first step\n";
		if (e0_set)
		fprintf(logfile," Initial energy specified to be %12.5e\n", e0);
		else fprintf(logfile," Initial energy calculated on first step\n");
		}
		msg += fmt::format(" Initial energy specified to be {:12.5e}\n", e0);
		else msg += " Initial energy calculated on first step\n";
		utils::logmesg(lmp,msg);
		}

		// create a new compute temp style
		@@ -363,14 +362,17 @@ void FixQBMSST::init()

		//set up the h time step for updating the random force \delta{}h=\frac{\pi}{\Omega_{max}}
		if (int(1.0/(2f_maxdtv)) == 0) {
		if (comm->me == 0) printf ("Warning: Either f_max is too high or the time step is too big, setting f_max to be 1/timestep!\n");
		if (comm->me == 0) error->warning(FLERR,"Either f_max is too high or the time step "
		"is too big, setting f_max to be 1/timestep!\n");
		h_timestep=dtv;
		alpha=1;
		} else {
		alpha=int(1.0/(2f_maxdtv));
		h_timestep=alpha*dtv;
		}
		if (comm->me == 0) printf ("The effective maximum frequncy is now %f inverse time unit with alpha value as %d!\n", 0.5/h_timestep, alpha);
		if (comm->me == 0 && screen)
		fmt::print(screen,"The effective maximum frequency is now {} inverse time unit "
		"with alpha value as {}!\n", 0.5/h_timestep, alpha);

		//gfactor is the random force \sqrt{\frac{2\gamma{}m_{i}}{\alpha*\delta{}t}}, \sqrt{12} makes the random array variance equal to unit.
		for (int i = 1; i <= atom->ntypes; i++) {
		@@ -432,20 +434,16 @@ void FixQBMSST::setup(int /vflag/)
		if ( v0_set == 0 ) {
		v0 = compute_vol();
		v0_set = 1;
		if (comm->me == 0) {
		if ( screen ) fprintf(screen,"Fix QBMSST v0 = %12.5e\n", v0);
		if ( logfile ) fprintf(logfile,"Fix QBMSST v0 = %12.5e\n", v0);
		}
		if (comm->me == 0)
		utils::logmesg(lmp,fmt::format("Fix QBMSST v0 = {:12.5e}\n", v0));
		}

		if ( p0_set == 0 ) {
		p0 = p_current[direction];
		p0_set = 1;

		if ( comm->me == 0 ) {
		if ( screen ) fprintf(screen,"Fix QBMSST p0 = %12.5e\n", p0);
		if ( logfile ) fprintf(logfile,"Fix QBMSST p0 = %12.5e\n", p0);
		}
		if ( comm->me == 0 )
		utils::logmesg(lmp,fmt::format("Fix QBMSST p0 = {:12.5e}\n", p0));
		}

		if ( e0_set == 0 ) {
		@@ -453,11 +451,8 @@ void FixQBMSST::setup(int /vflag/)
		e0_set = 1;
		old_eavg = e0;

		if ( comm->me == 0 ) {
		if ( screen ) fprintf(screen,"Fix QBMSST e0 = to be %12.5e\n",e0);
		if ( logfile ) fprintf(logfile,"Fix QBMSST e0 = to be %12.5e\n",e0);
		}

		if ( comm->me == 0 )
		utils::logmesg(lmp,fmt::format("Fix QBMSST e0 = to be {:12.5e}\n",e0));
		}

		temperature->compute_vector();
		@@ -476,16 +471,10 @@ void FixQBMSST::setup(int /vflag/)
		omega[direction]=-1*sqrt(fac1);
		double fac2 = omega[direction]/v0;

		if ( comm->me == 0 && tscale != 1.0) {
		if ( screen )
		fprintf(screen,"Fix QBMSST initial strain rate of %12.5e established "
		"by reducing temperature by factor of %12.5e\n",
		fac2,tscale);
		if ( logfile )
		fprintf(logfile,"Fix QBMSST initial strain rate of %12.5e established "
		"by reducing temperature by factor of %12.5e\n",
		fac2,tscale);
		}
		if ( comm->me == 0 && tscale != 1.0)
		utils::logmesg(lmp,fmt::format("Fix QBMSST initial strain rate of {:12.5e} "
		"established by reducing temperature by "
		"factor of {:12.5e}\n",fac2,tscale));
		for (int i = 0; i < atom->nlocal; i++) {
		if (mask[i] & groupbit) {
		for (int k = 0; k < 3; k++ ) {
		@@ -531,8 +520,8 @@ void FixQBMSST::initial_integrate(int /vflag/)
		// decide if the qtb temperature need to be updated or not
		if (counter_l == 0) {
		t_current -= dtvfric_coefetabeta(old_eavg-e0)/(3ntotalboltz);
		if (t_current > 0.0) {
		old_eavg = 0;//clear old energy average
		if (t_current < 0.0) t_current=0;

		// load omega_H with calculated spectrum at a specific temperature (corrected spectrum), omega_H is the Fourier transformation of time_H
		for (int k = 0; k < 2*N_f; k++) {
		@@ -557,6 +546,7 @@ void FixQBMSST::initial_integrate(int /vflag/)
		time_H[n]/=(2.0*N_f);
		}
		}
		}

		//update the colored random force every alpha MD steps
		if (counter_mu == 0) {
		@@ -1170,11 +1160,12 @@ void FixQBMSST::copy_arrays(int i, int j, int /delflag/)
		------------------------------------------------------------------------- */
		int FixQBMSST::pack_exchange(int i, double *buf)
		{
		for (int m = 0; m < 2*N_f; m++) buf[m] = random_array_0[i][m];
		for (int m = 0; m < 2N_f; m++) buf[m+2N_f] = random_array_1[i][m];
		for (int m = 0; m < 2N_f; m++) buf[m+4N_f] = random_array_2[i][m];
		for (int m = 0; m < 3; m++) buf[m+6*N_f] = fran[i][m];
		return 6*N_f+3;
		int n = 0;
		for (int m = 0; m < 2*N_f; m++) buf[n++] = random_array_0[i][m];
		for (int m = 0; m < 2*N_f; m++) buf[n++] = random_array_1[i][m];
		for (int m = 0; m < 2*N_f; m++) buf[n++] = random_array_2[i][m];
		for (int m = 0; m < 3; m++) buf[n++] = fran[i][m];
		return n;
		}

		/* ----------------------------------------------------------------------
		@@ -1182,9 +1173,10 @@ int FixQBMSST::pack_exchange(int i, double *buf)
		------------------------------------------------------------------------- */
		int FixQBMSST::unpack_exchange(int nlocal, double *buf)
		{
		for (int m = 0; m < 2*N_f; m++) random_array_0[nlocal][m] = buf[m];
		for (int m = 0; m < 2N_f; m++) random_array_1[nlocal][m] = buf[m+2N_f];
		for (int m = 0; m < 2N_f; m++) random_array_2[nlocal][m] = buf[m+4N_f];
		for (int m = 0; m < 3; m++) fran[nlocal][m] = buf[m+6*N_f];
		return 6*N_f+3;
		int n = 0;
		for (int m = 0; m < 2*N_f; m++) random_array_0[nlocal][m] = buf[n++];
		for (int m = 0; m < 2*N_f; m++) random_array_1[nlocal][m] = buf[n++];
		for (int m = 0; m < 2*N_f; m++) random_array_2[nlocal][m] = buf[n++];
		for (int m = 0; m < 3; m++) fran[nlocal][m] = buf[n++];
		return n;
		}

src/USER-QTB/fix_qtb.cpp

+31 −21

Original line number	Diff line number	Diff line
		@@ -32,6 +32,8 @@
		#include "math_const.h"
		#include "memory.h"
		#include "error.h"
		#include "utils.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;
		using namespace FixConst;
		@@ -62,27 +64,34 @@ FixQTB::FixQTB(LAMMPS lmp, int narg, char *arg) :
		while (iarg < narg) {
		if (strcmp(arg[iarg],"temp") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix qtb command");
		t_target = atof(arg[iarg+1]); if (t_target < 0.0) error->all(FLERR,"Fix qtb temp must be >= 0.0");
		t_target = force->numeric(FLERR,arg[iarg+1]);
		if (t_target < 0.0) error->all(FLERR,"Fix qtb temp must be >= 0.0");
		iarg += 2;
		} else if (strcmp(arg[iarg],"damp") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix qtb command");
		t_period = atof(arg[iarg+1]); if (t_period <= 0.0) error->all(FLERR,"Fix qtb damp must be > 0.0"); fric_coef = 1/t_period;
		t_period = force->numeric(FLERR,arg[iarg+1]);
		if (t_period <= 0.0) error->all(FLERR,"Fix qtb damp must be > 0.0"); fric_coef = 1/t_period;
		iarg += 2;
		} else if (strcmp(arg[iarg],"seed") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix qtb command");
		seed = atof(arg[iarg+1]); if (seed <= 0) error->all(FLERR,"Illegal fix qtb command");
		seed = force->inumeric(FLERR,arg[iarg+1]);
		if (seed <= 0) error->all(FLERR,"Illegal fix qtb command");
		iarg += 2;
		} else if (strcmp(arg[iarg],"f_max") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix qtb command");
		f_max = atof(arg[iarg+1]); if (f_max <= 0) error->all(FLERR,"Illegal fix qtb command");
		f_max = force->numeric(FLERR,arg[iarg+1]);
		if (f_max <= 0) error->all(FLERR,"Illegal fix qtb command");
		iarg += 2;
		} else if (strcmp(arg[iarg],"N_f") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix qtb command");
		N_f = atof(arg[iarg+1]); if (N_f <= 0) error->all(FLERR,"Illegal fix qtb command");
		N_f = force->inumeric(FLERR,arg[iarg+1]);
		if (N_f <= 0) error->all(FLERR,"Illegal fix qtb command");
		iarg += 2;
		} else error->all(FLERR,"Illegal fix qtb command");
		}

		maxexchange = 6*N_f+3;

		// allocate qtb
		gfactor1 = NULL;
		gfactor3 = NULL;
		@@ -105,10 +114,6 @@ FixQTB::FixQTB(LAMMPS lmp, int narg, char *arg) :
		// allocate random-arrays and fran
		grow_arrays(atom->nmax);
		atom->add_callback(0);
		// memory->create(random_array_0,atom->nmax+300,2*N_f,"qtb:random_array_0");
		// memory->create(random_array_1,atom->nmax+300,2*N_f,"qtb:random_array_1");
		// memory->create(random_array_2,atom->nmax+300,2*N_f,"qtb:random_array_2");
		// memory->create(fran,atom->nmax+300,3,"qtb:fran");

		// allocate omega_H and time_H
		memory->create(omega_H,2*N_f,"qtb:omega_H");
		@@ -160,14 +165,17 @@ void FixQTB::init()

		//set up the h time step for updating the random force \delta{}h=\frac{\pi}{\Omega_{max}}
		if (int(1.0/(2f_maxdtv)) == 0) {
		if (comm->me == 0) printf ("Warning: Either f_max is too high or the time step is too big, setting f_max to be 1/timestep!\n");
		if (comm->me == 0) error->warning(FLERR,"Either f_max is too high or the time step "
		"is too big, setting f_max to be 1/timestep!\n");
		h_timestep=dtv;
		alpha=1;
		} else {
		alpha=int(1.0/(2f_maxdtv));
		h_timestep=alpha*dtv;
		}
		if (comm->me == 0) printf ("The effective maximum frequncy is now %f inverse time unit with alpha value as %d!\n", 0.5/h_timestep, alpha);
		if (comm->me == 0 && screen)
		fmt::print(screen,"The effective maximum frequency is now {} inverse time unit "
		"with alpha value as {}!\n", 0.5/h_timestep, alpha);

		// set force prefactors
		if (!atom->rmass) {
		@@ -404,11 +412,12 @@ void FixQTB::copy_arrays(int i, int j, int /delflag/)
		------------------------------------------------------------------------- */
		int FixQTB::pack_exchange(int i, double *buf)
		{
		for (int m = 0; m < 2*N_f; m++) buf[m] = random_array_0[i][m];
		for (int m = 0; m < 2N_f; m++) buf[m+2N_f] = random_array_1[i][m];
		for (int m = 0; m < 2N_f; m++) buf[m+4N_f] = random_array_2[i][m];
		for (int m = 0; m < 3; m++) buf[m+6*N_f] = fran[i][m];
		return 6*N_f+3;
		int n = 0;
		for (int m = 0; m < 2*N_f; m++) buf[n++] = random_array_0[i][m];
		for (int m = 0; m < 2*N_f; m++) buf[n++] = random_array_1[i][m];
		for (int m = 0; m < 2*N_f; m++) buf[n++] = random_array_2[i][m];
		for (int m = 0; m < 3; m++) buf[n++] = fran[i][m];
		return n;
		}

		/* ----------------------------------------------------------------------
		@@ -416,9 +425,10 @@ int FixQTB::pack_exchange(int i, double *buf)
		------------------------------------------------------------------------- */
		int FixQTB::unpack_exchange(int nlocal, double *buf)
		{
		for (int m = 0; m < 2*N_f; m++) random_array_0[nlocal][m] = buf[m];
		for (int m = 0; m < 2N_f; m++) random_array_1[nlocal][m] = buf[m+2N_f];
		for (int m = 0; m < 2N_f; m++) random_array_2[nlocal][m] = buf[m+4N_f];
		for (int m = 0; m < 3; m++) fran[nlocal][m] = buf[m+6*N_f];
		return 6*N_f+3;
		int n = 0;
		for (int m = 0; m < 2*N_f; m++) random_array_0[nlocal][m] = buf[n++];
		for (int m = 0; m < 2*N_f; m++) random_array_1[nlocal][m] = buf[n++];
		for (int m = 0; m < 2*N_f; m++) random_array_2[nlocal][m] = buf[n++];
		for (int m = 0; m < 3; m++) fran[nlocal][m] = buf[n++];
		return n;
		}

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