From 696c7d873ec59496652ace0dc78a0427206e397d Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sat, 25 May 2019 09:58:04 +0100
Subject: [PATCH] Fixed small bug in pesmd
---
src/cltools/pesmd.cpp | 12 ++++++------
1 file changed, 6 insertions(+), 6 deletions(-)
diff --git a/src/cltools/pesmd.cpp b/src/cltools/pesmd.cpp
index 9c2bbb205..a7ef9b917 100644
--- a/src/cltools/pesmd.cpp
+++ b/src/cltools/pesmd.cpp
@@ -212,7 +212,7 @@ public:
double tke=0;
for(int i=0; i<nat; ++i) {
for(int 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];
}
}
@@ -241,7 +241,7 @@ public:
double lrand=sqrt((1.-lscale*lscale)*temp);
for(int j=0; j<nat; ++j) {
for(int 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];
@@ -251,7 +251,7 @@ public:
// First step of velocity verlet
for(int j=0; j<nat; ++j) {
for(int 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];
}
@@ -274,7 +274,7 @@ public:
// Second step of velocity verlet
for(int j=0; j<nat; ++j) {
for(int 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];
}
}
@@ -284,7 +284,7 @@ public:
lrand=sqrt((1.-lscale*lscale)*temp);
for(int j=0; j<nat; ++j) {
for(int 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];
@@ -294,7 +294,7 @@ public:
tke=0;
for(int i=0; i<nat; ++i) {
for(int 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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