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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5520 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-01-11 00:41:00 +00:00
parent 4bc2d6f332
commit 82ec94916d
79 changed files with 458 additions and 315 deletions
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5
src/fix_ttm.cpp
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@ -21,6 +21,7 @@
#include "string.h"
#include "stdlib.h"
#include "fix_ttm.h"
#include "lmptype.h"
#include "atom.h"
#include "force.h"
#include "update.h"
@ -525,7 +526,7 @@ void FixTTM::end_of_step()
total_nnodes,MPI_DOUBLE,MPI_SUM,world);
if (me == 0) {
fprintf(fp,"%d ",update->ntimestep);
fprintf(fp,BIGINT_FORMAT,update->ntimestep);
double T_a;
for (int ixnode = 0; ixnode < nxnodes; ixnode++)
@ -535,7 +536,7 @@ void FixTTM::end_of_step()
if (nsum_all[ixnode][iynode][iznode] > 0)
T_a = sum_mass_vsq_all[ixnode][iynode][iznode]/
(3.0*force->boltz*nsum_all[ixnode][iynode][iznode]/force->mvv2e);
fprintf(fp,"%f ",T_a);
fprintf(fp," %f",T_a);
}
fprintf(fp,"\t");