From 0391c6ac0aa1b70fd37200f7e985484b78d8aa80 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sat, 25 May 2019 09:53:24 +0100
Subject: [PATCH] Fixed small bug in pesmd
---
src/cltools/pesmd.cpp | 10 +++++-----
1 file changed, 5 insertions(+), 5 deletions(-)
diff --git a/src/cltools/pesmd.cpp b/src/cltools/pesmd.cpp
index bc2d2341e..335700260 100644
--- a/src/cltools/pesmd.cpp
+++ b/src/cltools/pesmd.cpp
@@ -243,7 +243,7 @@ public:
double lrand=sqrt((1.-lscale*lscale)*temp);
for(unsigned j=0; j<nat; ++j) {
for(unsigned k=0; k<3; ++k) {
- if( 3*j+k>dim ) break;
+ if( 3*j+k>dim-1 ) break;
therm_eng=therm_eng+0.5*velocities[j][k]*velocities[j][k];
velocities[j][k]=lscale*velocities[j][k]+lrand*random.Gaussian();
therm_eng=therm_eng-0.5*velocities[j][k]*velocities[0][k];
@@ -253,7 +253,7 @@ public:
// First step of velocity verlet
for(unsigned j=0; j<nat; ++j) {
for(unsigned k=0; k<3; ++k) {
- if( 3*j+k>dim ) break;
+ if( 3*j+k>dim-1 ) break;
velocities[j][k] = velocities[j][k] + 0.5*tstep*forces[1+j][k];
positions[1+j][k] = positions[1+j][k] + tstep*velocities[j][k];
// Apply pbc
@@ -279,7 +279,7 @@ public:
// Second step of velocity verlet
for(unsigned j=0; j<nat; ++j) {
for(unsigned k=0; k<3; ++k) {
- if( 3*j+k>dim ) break;
+ if( 3*j+k>dim-1 ) break;
velocities[j][k] = velocities[j][k] + 0.5*tstep*forces[1+j][k];
}
}
@@ -289,7 +289,7 @@ public:
lrand=sqrt((1.-lscale*lscale)*temp);
for(unsigned j=0; j<nat; ++j) {
for(unsigned k=0; k<3; ++k) {
- if( 3*j+k>dim ) break;
+ if( 3*j+k>dim-1 ) break;
therm_eng=therm_eng+0.5*velocities[j][k]*velocities[j][k];
velocities[j][k]=lscale*velocities[j][k]+lrand*random.Gaussian();
therm_eng=therm_eng-0.5*velocities[j][k]*velocities[j][k];
@@ -299,7 +299,7 @@ public:
tke=0;
for(unsigned i=0; i<nat; ++i) {
for(unsigned j=0; j<3; ++j) {
- if( 3*i+j>dim ) break;
+ if( 3*i+j>dim-1 ) break;
tke += 0.5*velocities[i][j]*velocities[i][j];
}
}
--
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