From 83e1cf38d8b397a714bab0e4cd08395087fc1bfa Mon Sep 17 00:00:00 2001
From: brucefan1983 <brucenju@gmail.com>
Date: Tue, 9 Jul 2024 15:32:22 +0800
Subject: [PATCH] better position of velocity correction

---
 src/main_gpumd/run.cu | 18 +++++++++---------
 1 file changed, 9 insertions(+), 9 deletions(-)

diff --git a/src/main_gpumd/run.cu b/src/main_gpumd/run.cu
index 5666ce820..78647ac4e 100644
--- a/src/main_gpumd/run.cu
+++ b/src/main_gpumd/run.cu
@@ -218,6 +218,15 @@ void Run::perform_a_run()
 
   for (int step = 0; step < number_of_steps; ++step) {
 
+    velocity.correct_velocity(
+      step,
+      group,
+      atom.cpu_mass,
+      atom.position_per_atom,
+      atom.cpu_position_per_atom,
+      atom.cpu_velocity_per_atom,
+      atom.velocity_per_atom);
+
     calculate_time_step(
       max_distance_per_step, atom.velocity_per_atom, initial_time_step, time_step);
     global_time += time_step;
@@ -280,15 +289,6 @@ void Run::perform_a_run()
       atom,
       force);
 
-    velocity.correct_velocity(
-      step,
-      group,
-      atom.cpu_mass,
-      atom.position_per_atom,
-      atom.cpu_position_per_atom,
-      atom.cpu_velocity_per_atom,
-      atom.velocity_per_atom);
-
     int base = (10 <= number_of_steps) ? (number_of_steps / 10) : 1;
     if (0 == (step + 1) % base) {
       printf("    %d steps completed.\n", step + 1);