bauer/lj_monte_carlo
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fixed mc

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This commit is contained in:
Daniel Bauer
2017-02-04 01:27:17 +01:00
parent d991ded220
commit 1976ff1730
1 changed files with 10 additions and 10 deletions
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20
src/main.rs
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@@ -197,7 +197,7 @@ fn main() {
virial_sum += virial;
// reset average sums for sampling
if step == eq_steps-1 {
if step == eq_steps {
println_stderr!("");
println_stderr!("################################################################");
println_stderr!("########################## Sampling ##########################");
@@ -211,6 +211,15 @@ fn main() {
// Everything below here is not part of the metropolis sampling (extras)
// print some output during equilibration
if step < eq_steps && step_counter % EQUILIBRATION_OUTPUT_INTERVAL == 0 && step != 0 {
let tries_per_step : f64 = step_counter as f64 /accept_counter as f64;
let acceptance_rate = 1.0/tries_per_step * 100.0;
let avg_energy = energy_sum / step_counter as f64;
let avg_virial = virial_sum / step_counter as f64;
println_stderr!("Eq {:<10} Energy: {:<30.3} Virial: {:<30.3} Accept.: {:<4.1}% dr: {:.3}", step, avg_energy, avg_virial, acceptance_rate, displacement);
}
// displacement scaling during equilibration for good acceptance ratios
if SCALE && step < eq_steps && step % SCALE_INTERVAL == 0 {
let tries_per_step : f64 = step_counter as f64 /accept_counter as f64;
@@ -227,15 +236,6 @@ fn main() {
energy_sum = 0.0;
}
// print some output during equilibration
if step < eq_steps && step_counter % EQUILIBRATION_OUTPUT_INTERVAL == 0 && step != 0 {
let tries_per_step : f64 = step_counter as f64 /accept_counter as f64;
let acceptance_rate = 1.0/tries_per_step * 100.0;
let avg_energy = energy_sum / step_counter as f64;
let avg_virial = virial_sum / step_counter as f64;
println_stderr!("Eq {:<10} Energy: {:<30.3} Virial: {:<30.3} Accept.: {:<4.1}% dr: {:.3}", step+1, avg_energy, avg_virial, acceptance_rate, displacement);
}
// print some output during sampling
if step > eq_steps && step_counter % SAMPLING_OUTPUT_INTERVAL == 0 {
println_stderr!("Step {:<10} Energy: {:<30.3}", step_counter, energy);