From e8154be88c8fcd04a4e044dbedd6cd07e221b1fa Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 19 Mar 2014 18:27:22 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11644 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/MANYBODY/pair_airebo.cpp | 1 - src/MISC/fix_gld.cpp | 20 +++++++++++++++----- 2 files changed, 15 insertions(+), 6 deletions(-) diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index be96881bc5..033d3e36f1 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -25,7 +25,6 @@ #include "pair_airebo.h" #include "atom.h" #include "neighbor.h" -#include "neigh_request.h" #include "force.h" #include "comm.h" #include "neighbor.h" diff --git a/src/MISC/fix_gld.cpp b/src/MISC/fix_gld.cpp index ee489b0052..177b291934 100644 --- a/src/MISC/fix_gld.cpp +++ b/src/MISC/fix_gld.cpp @@ -224,6 +224,8 @@ void FixGLD::initial_integrate(int vflag) double fran[3], fsum[3], fsumall[3]; bigint count; + int icoeff; + // update v and x of atoms in group double **x = atom->x; double **v = atom->v; @@ -231,7 +233,7 @@ void FixGLD::initial_integrate(int vflag) double *rmass = atom->rmass; double *mass = atom->mass; int *type = atom->type; - int *mask = atom->mask; + int *mask = atom->mask; int nlocal = atom->nlocal; if (igroup == atom->firstgroup) nlocal = atom->nfirst; @@ -261,9 +263,10 @@ void FixGLD::initial_integrate(int vflag) x[i][2] += dtv * v[i][2]; // Advance S by dt + icoeff = 0; for (int k = 0; k < 3*prony_terms; k=k+3) { - double theta = exp(-dtv/prony_tau[k]); - double ck = prony_c[k]; + double theta = exp(-dtv/prony_tau[icoeff]); + double ck = prony_c[icoeff]; double vmult = (theta-1.)*ck/ftm2v; double rmult = sqrt(2.0*kT*ck/dtv)*(1.-theta)/ftm2v; @@ -295,6 +298,8 @@ void FixGLD::initial_integrate(int vflag) s_gld[i][k] += fran[0]; s_gld[i][k+1] += fran[1]; s_gld[i][k+2] += fran[2]; + + icoeff += 1; } } @@ -318,9 +323,10 @@ void FixGLD::initial_integrate(int vflag) x[i][2] += dtv * v[i][2]; // Advance S by dt + icoeff = 0; for (int k = 0; k < 3*prony_terms; k=k+3) { - double theta = exp(-dtv/prony_tau[k]); - double ck = prony_c[k]; + double theta = exp(-dtv/prony_tau[icoeff]); + double ck = prony_c[icoeff]; double vmult = (theta-1.)*ck/ftm2v; double rmult = sqrt(2.0*kT*ck/dtv)*(1.-theta)/ftm2v; @@ -352,6 +358,9 @@ void FixGLD::initial_integrate(int vflag) s_gld[i][k] += fran[0]; s_gld[i][k+1] += fran[1]; s_gld[i][k+2] += fran[2]; + + icoeff += 1; + } } } @@ -375,6 +384,7 @@ void FixGLD::initial_integrate(int vflag) } } } + } /* ----------------------------------------------------------------------