From ac246386d0dd57b8f2f8d337435131ae5bb5ae52 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 9 Sep 2014 15:01:58 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12449 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/balance.cpp | 24 ++++++++++++------------ src/fix_move.cpp | 14 +++++++++----- 2 files changed, 21 insertions(+), 17 deletions(-) diff --git a/src/balance.cpp b/src/balance.cpp index 246edc2849..76789211d7 100644 --- a/src/balance.cpp +++ b/src/balance.cpp @@ -1003,24 +1003,24 @@ void Balance::dumpout(bigint tstep, FILE *fp) int m = 0; for (int i = 0; i < nprocs; i++) { 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+2,1,bc[i][3],bc[i][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+4,1,bc[i][0],bc[i][4],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[1][0],bc[1][1],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[3][0],bc[3][1],0.0); m += 4; } } else { int m = 0; for (int i = 0; i < nprocs; i++) { 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+2,1,bc[i][3],bc[i][1],bc[i][2]); - 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+4,1,bc[i][0],bc[i][4],bc[i][2]); - 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+6,1,bc[i][3],bc[i][1],bc[i][5]); - 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+8,1,bc[i][0],bc[i][4],bc[i][5]); + 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[1][0],bc[1][1],bc[1][1]); + 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[3][0],bc[3][1],bc[3][1]); + 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[5][0],bc[5][1],bc[5][1]); + 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[7][0],bc[7][1],bc[7][1]); m += 8; } } diff --git a/src/fix_move.cpp b/src/fix_move.cpp index acc6031246..88aa0e1849 100644 --- a/src/fix_move.cpp +++ b/src/fix_move.cpp @@ -242,11 +242,7 @@ FixMove::FixMove(LAMMPS *lmp, int narg, char **arg) : atom->add_callback(0); atom->add_callback(1); - maxatom = atom->nmax; - if (displaceflag) memory->create(displace,maxatom,3,"move:displace"); - else displace = NULL; - if (velocityflag) memory->create(velocity,maxatom,3,"move:velocity"); - else velocity = NULL; + displace = velocity = NULL; // xoriginal = initial unwrapped positions of atoms @@ -368,6 +364,14 @@ void FixMove::init() 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")) nlevels_respa = ((Respa *) update->integrate)->nlevels; }