From 4e247c3b8cc18f589956c646344de1eb7b53c37a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 28 Aug 2015 23:36:43 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13951
f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/USER-OMP/thr_data.cpp | 21 +++++++++++----------
src/USER-OMP/thr_omp.cpp | 12 ++++++++++++
src/fix_temp_berendsen.cpp | 4 ++++
src/fix_temp_csld.cpp | 4 ++++
src/fix_temp_csvr.cpp | 5 +++++
src/fix_temp_rescale.cpp | 7 +++++++
src/pair.h | 2 +-
7 files changed, 44 insertions(+), 11 deletions(-)
diff --git a/src/USER-OMP/thr_data.cpp b/src/USER-OMP/thr_data.cpp
index de09dadc58..21b3279e21 100644
--- a/src/USER-OMP/thr_data.cpp
+++ b/src/USER-OMP/thr_data.cpp
@@ -116,9 +116,10 @@ void ThrData::init_force(int nall, double **f, double **torque,
void ThrData::init_eam(int nall, double *rho)
{
- _rho = rho + _tid*nall;
- if (nall > 0)
+ if (nall >= 0 && rho) {
+ _rho = rho + _tid*nall;
memset(_rho, 0, nall*sizeof(double));
+ }
}
/* ---------------------------------------------------------------------- */
@@ -127,9 +128,9 @@ void ThrData::init_adp(int nall, double *rho, double **mu, double **lambda)
{
init_eam(nall, rho);
- _mu = mu + _tid*nall;
- _lambda = lambda + _tid*nall;
- if (nall > 0) {
+ if (nall >= 0 && mu && lambda) {
+ _mu = mu + _tid*nall;
+ _lambda = lambda + _tid*nall;
memset(&(_mu[0][0]), 0, nall*3*sizeof(double));
memset(&(_lambda[0][0]), 0, nall*6*sizeof(double));
}
@@ -141,9 +142,9 @@ void ThrData::init_cdeam(int nall, double *rho, double *rhoB, double *D_values)
{
init_eam(nall, rho);
- _rhoB = rhoB + _tid*nall;
- _D_values = D_values + _tid*nall;
- if (nall > 0) {
+ if (nall >= 0 && rhoB && D_values) {
+ _rhoB = rhoB + _tid*nall;
+ _D_values = D_values + _tid*nall;
memset(_rhoB, 0, nall*sizeof(double));
memset(_D_values, 0, nall*sizeof(double));
}
@@ -155,8 +156,8 @@ void ThrData::init_eim(int nall, double *rho, double *fp)
{
init_eam(nall, rho);
- _fp = fp + _tid*nall;
- if (nall > 0)
+ if (nall >= 0 && fp)
+ _fp = fp + _tid*nall;
memset(_fp,0,nall*sizeof(double));
}
diff --git a/src/USER-OMP/thr_omp.cpp b/src/USER-OMP/thr_omp.cpp
index 4462f70bf1..ed3e82f539 100644
--- a/src/USER-OMP/thr_omp.cpp
+++ b/src/USER-OMP/thr_omp.cpp
@@ -513,6 +513,18 @@ void ThrOMP::ev_tally_thr(Pair * const pair, const int i, const int j, const int
v_tally_thr(pair, i, j, nlocal, newton_pair, v, thr);
}
+
+ if (pair->num_tally_compute > 0) {
+ // ev_tally callbacks are not thread safe and thus have to be protected
+#if defined(_OPENMP)
+#pragma omp critical
+#endif
+ for (int k=0; k < pair->num_tally_compute; ++k) {
+ Compute *c = pair->list_tally_compute[k];
+ c->pair_tally_callback(i, j, nlocal, newton_pair,
+ evdwl, ecoul, fpair, delx, dely, delz);
+ }
+ }
}
/* ----------------------------------------------------------------------
diff --git a/src/fix_temp_berendsen.cpp b/src/fix_temp_berendsen.cpp
index dc91056227..e4b2452455 100644
--- a/src/fix_temp_berendsen.cpp
+++ b/src/fix_temp_berendsen.cpp
@@ -138,6 +138,10 @@ void FixTempBerendsen::end_of_step()
double t_current = temperature->compute_scalar();
double tdof = temperature->dof;
+ // there is nothing to do, if there are no degrees of freedom
+
+ if (tdof < 1) return;
+
if (t_current == 0.0)
error->all(FLERR,
"Computed temperature for fix temp/berendsen cannot be 0.0");
diff --git a/src/fix_temp_csld.cpp b/src/fix_temp_csld.cpp
index e394f06e58..28235b00fc 100644
--- a/src/fix_temp_csld.cpp
+++ b/src/fix_temp_csld.cpp
@@ -183,6 +183,10 @@ void FixTempCSLD::end_of_step()
double t_current = temperature->compute_scalar();
double ekin_old = t_current * 0.5 * temperature->dof * force->boltz;
+ // there is nothing to do, if there are no degrees of freedom
+
+ if (temperature->dof < 1) return;
+
double * const * const v = atom->v;
const int * const mask = atom->mask;
const int * const type = atom->type;
diff --git a/src/fix_temp_csvr.cpp b/src/fix_temp_csvr.cpp
index deaa8f91ec..6171e688c0 100644
--- a/src/fix_temp_csvr.cpp
+++ b/src/fix_temp_csvr.cpp
@@ -244,7 +244,12 @@ void FixTempCSVR::end_of_step()
const double ekin_old = t_current * efactor;
const double ekin_new = t_target * efactor;
+ // there is nothing to do, if there are no degrees of freedom
+
+ if (temperature->dof < 1) return;
+
// compute velocity scaling factor on root node and broadcast
+
double lamda;
if (comm->me == 0) {
lamda = resamplekin(ekin_old, ekin_new);
diff --git a/src/fix_temp_rescale.cpp b/src/fix_temp_rescale.cpp
index 23c26aa02c..b84bab20c7 100644
--- a/src/fix_temp_rescale.cpp
+++ b/src/fix_temp_rescale.cpp
@@ -133,6 +133,13 @@ void FixTempRescale::init()
void FixTempRescale::end_of_step()
{
double t_current = temperature->compute_scalar();
+
+ // there is nothing to do, if there are no degrees of freedom
+
+ if (temperature->dof < 1) return;
+
+ // protect against division by zero.
+
if (t_current == 0.0)
error->all(FLERR,"Computed temperature for fix temp/rescale cannot be 0.0");
diff --git a/src/pair.h b/src/pair.h
index 3d73fc1a93..d1a41fbee6 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -188,7 +188,7 @@ class Pair : protected Pointers {
// management of callbacks to be run from ev_tally()
- private:
+ protected:
int num_tally_compute;
class Compute **list_tally_compute;
public:
--
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