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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12449 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-09-09 15:01:58 +00:00
parent e898a2c91b
commit ac246386d0
2 changed files with 21 additions and 17 deletions
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24
src/balance.cpp
View File

@ -1003,24 +1003,24 @@ void Balance::dumpout(bigint tstep, FILE *fp)
int m = 0; int m = 0;
for (int i = 0; i < nprocs; i++) { for (int i = 0; i < nprocs; i++) {
domain->lamda_box_corners(&boxall[i][0],&boxall[i][3]); domain->lamda_box_corners(&boxall[i][0],&boxall[i][3]);
fprintf(fp,"%d %d %g %g %g\n",m+1,1,bc[i][0],bc[i][1],0.0); fprintf(fp,"%d %d %g %g %g\n",m+1,1,bc[0][0],bc[0][1],0.0);
fprintf(fp,"%d %d %g %g %g\n",m+2,1,bc[i][3],bc[i][1],0.0); fprintf(fp,"%d %d %g %g %g\n",m+2,1,bc[1][0],bc[1][1],0.0);
fprintf(fp,"%d %d %g %g %g\n",m+3,1,bc[i][3],bc[i][4],0.0); fprintf(fp,"%d %d %g %g %g\n",m+3,1,bc[2][0],bc[2][1],0.0);
fprintf(fp,"%d %d %g %g %g\n",m+4,1,bc[i][0],bc[i][4],0.0); fprintf(fp,"%d %d %g %g %g\n",m+4,1,bc[3][0],bc[3][1],0.0);
m += 4; m += 4;
} }
} else { } else {
int m = 0; int m = 0;
for (int i = 0; i < nprocs; i++) { for (int i = 0; i < nprocs; i++) {
domain->lamda_box_corners(&boxall[i][0],&boxall[i][3]); domain->lamda_box_corners(&boxall[i][0],&boxall[i][3]);
fprintf(fp,"%d %d %g %g %g\n",m+1,1,bc[i][0],bc[i][1],bc[i][2]); fprintf(fp,"%d %d %g %g %g\n",m+1,1,bc[0][0],bc[0][1],bc[0][1]);
fprintf(fp,"%d %d %g %g %g\n",m+2,1,bc[i][3],bc[i][1],bc[i][2]); fprintf(fp,"%d %d %g %g %g\n",m+2,1,bc[1][0],bc[1][1],bc[1][1]);
fprintf(fp,"%d %d %g %g %g\n",m+3,1,bc[i][3],bc[i][4],bc[i][2]); fprintf(fp,"%d %d %g %g %g\n",m+3,1,bc[2][0],bc[2][1],bc[2][1]);
fprintf(fp,"%d %d %g %g %g\n",m+4,1,bc[i][0],bc[i][4],bc[i][2]); fprintf(fp,"%d %d %g %g %g\n",m+4,1,bc[3][0],bc[3][1],bc[3][1]);
fprintf(fp,"%d %d %g %g %g\n",m+5,1,bc[i][0],bc[i][1],bc[i][5]); fprintf(fp,"%d %d %g %g %g\n",m+5,1,bc[4][0],bc[4][1],bc[4][1]);
fprintf(fp,"%d %d %g %g %g\n",m+6,1,bc[i][3],bc[i][1],bc[i][5]); fprintf(fp,"%d %d %g %g %g\n",m+6,1,bc[5][0],bc[5][1],bc[5][1]);
fprintf(fp,"%d %d %g %g %g\n",m+7,1,bc[i][3],bc[i][4],bc[i][5]); fprintf(fp,"%d %d %g %g %g\n",m+7,1,bc[6][0],bc[6][1],bc[6][1]);
fprintf(fp,"%d %d %g %g %g\n",m+8,1,bc[i][0],bc[i][4],bc[i][5]); fprintf(fp,"%d %d %g %g %g\n",m+8,1,bc[7][0],bc[7][1],bc[7][1]);
m += 8; m += 8;
} }
} }

14
src/fix_move.cpp
View File

@ -242,11 +242,7 @@ FixMove::FixMove(LAMMPS *lmp, int narg, char **arg) :
atom->add_callback(0); atom->add_callback(0);
atom->add_callback(1); atom->add_callback(1);
maxatom = atom->nmax; displace = velocity = NULL;
if (displaceflag) memory->create(displace,maxatom,3,"move:displace");
else displace = NULL;
if (velocityflag) memory->create(velocity,maxatom,3,"move:velocity");
else velocity = NULL;
// xoriginal = initial unwrapped positions of atoms // xoriginal = initial unwrapped positions of atoms
@ -368,6 +364,14 @@ void FixMove::init()
if (vzvarstr && vzvarstyle == ATOM) velocityflag = 1; if (vzvarstr && vzvarstyle == ATOM) velocityflag = 1;
} }
maxatom = atom->nmax;
memory->destroy(displace);
memory->destroy(velocity);
if (displaceflag) memory->create(displace,maxatom,3,"move:displace");
else displace = NULL;
if (velocityflag) memory->create(velocity,maxatom,3,"move:velocity");
else velocity = NULL;
if (strstr(update->integrate_style,"respa")) if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels; nlevels_respa = ((Respa *) update->integrate)->nlevels;
} }