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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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6
src/fix_tmd.cpp
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@ -21,6 +21,7 @@
#include "stdlib.h"
#include "string.h"
#include "fix_tmd.h"
#include "lmptype.h"
#include "atom.h"
#include "update.h"
#include "modify.h"
@ -284,8 +285,9 @@ void FixTMD::initial_integrate(int vflag)
work_lambda += lambda*(rho_target - rho_old);
if (!(update->ntimestep % nfileevery) &&
(previous_stat != update->ntimestep)) {
fprintf(fp,"%d %g %g %g %g %g %g %g\n",
update->ntimestep,rho_target,rho_old,
char fstr[64];
sprintf(fstr,"%s %%g %%g %%g %%g %%g %%g %%g\n",BIGINT_FORMAT);
fprintf(fp,fstr,update->ntimestep,rho_target,rho_old,
gamma_back,gamma_forward,lambda,work_lambda,work_analytical);
fflush(fp);
previous_stat = update->ntimestep;