From fdd2b430d63f5e1c757bac254b4ace9c747f2989 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 3 Jan 2008 00:30:07 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1277
f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/fix_nve_limit.cpp | 21 +++++++++++++++++++++
src/fix_nve_limit.h | 3 ++-
src/neighbor.cpp | 2 +-
3 files changed, 24 insertions(+), 2 deletions(-)
diff --git a/src/fix_nve_limit.cpp b/src/fix_nve_limit.cpp
index 25b3b3c4c7..6195c4f944 100644
--- a/src/fix_nve_limit.cpp
+++ b/src/fix_nve_limit.cpp
@@ -31,6 +31,10 @@ FixNVELimit::FixNVELimit(LAMMPS *lmp, int narg, char **arg) :
{
if (narg != 4) error->all("Illegal fix nve/limit command");
+ scalar_flag = 1;
+ scalar_vector_freq = 1;
+ extscalar = 1;
+
xlimit = atof(arg[3]);
}
@@ -53,6 +57,7 @@ void FixNVELimit::init()
dtv = update->dt;
dtf = 0.5 * update->dt * force->ftm2v;
vlimitsq = (xlimit/dtv) * (xlimit/dtv);
+ ncount = 0;
if (strcmp(update->integrate_style,"respa") == 0)
step_respa = ((Respa *) update->integrate)->step;
@@ -85,6 +90,7 @@ void FixNVELimit::initial_integrate()
vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2];
if (vsq > vlimitsq) {
+ ncount++;
scale = sqrt(vlimitsq/vsq);
v[i][0] *= scale;
v[i][1] *= scale;
@@ -107,6 +113,7 @@ void FixNVELimit::initial_integrate()
vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2];
if (vsq > vlimitsq) {
+ ncount++;
scale = sqrt(vlimitsq/vsq);
v[i][0] *= scale;
v[i][1] *= scale;
@@ -145,6 +152,7 @@ void FixNVELimit::final_integrate()
vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2];
if (vsq > vlimitsq) {
+ ncount++;
scale = sqrt(vlimitsq/vsq);
v[i][0] *= scale;
v[i][1] *= scale;
@@ -163,6 +171,7 @@ void FixNVELimit::final_integrate()
vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2];
if (vsq > vlimitsq) {
+ ncount++;
scale = sqrt(vlimitsq/vsq);
v[i][0] *= scale;
v[i][1] *= scale;
@@ -202,3 +211,15 @@ void FixNVELimit::reset_dt()
dtf = 0.5 * update->dt * force->ftm2v;
vlimitsq = (xlimit/dtv) * (xlimit/dtv);
}
+
+/* ----------------------------------------------------------------------
+ energy of indenter interaction
+------------------------------------------------------------------------- */
+
+double FixNVELimit::compute_scalar()
+{
+ double one = ncount;
+ double all;
+ MPI_Allreduce(&one,&all,1,MPI_DOUBLE,MPI_SUM,world);
+ return all;
+}
diff --git a/src/fix_nve_limit.h b/src/fix_nve_limit.h
index 2c1d61dd8b..a0c804ebf8 100644
--- a/src/fix_nve_limit.h
+++ b/src/fix_nve_limit.h
@@ -28,11 +28,12 @@ class FixNVELimit : public Fix {
void initial_integrate_respa(int, int);
void final_integrate_respa(int);
void reset_dt();
+ double compute_scalar();
private:
double dtv,dtf;
double *step_respa;
- int mass_require;
+ int mass_require,ncount;
double xlimit,vlimitsq;
};
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index f0013714ea..9904e73bda 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -434,7 +434,7 @@ void Neighbor::init()
}
// detect lists that are connected to other lists
- // if-the-else sequence is important
+ // if-then-else sequence is important
// since don't want to re-process skip or copy lists further down
// skip: point this list at request->otherlist, copy skip info from request
// copy: point this list at request->otherlist
--
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