bauer/lj_monte_carlo
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support of differnt box dimensions

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danijoo
2017-01-21 14:36:54 +01:00
parent ff4e56ad8b
commit bc455738f4
2 changed files with 14 additions and 17 deletions
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15
src/main.rs
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@@ -24,8 +24,8 @@ macro_rules! println_stderr(
fn main() {
// define all the stuff
let sample_steps = 1000000;
let minim_steps = 1000000;
let minim_steps = 1000000;
let sample_steps = 100000;
let num_particles: usize = 512;
let density = 0.7;
@@ -45,9 +45,8 @@ fn main() {
// initialize stuff
let beta = 1.0/temperature;
let volume = (num_particles as f64)/ density;
let l_x = volume.cbrt();
let l_y = l_x;
let l_z = l_x;
let length = volume.cbrt();
let (l_x, l_y, l_z) = (length, length, length);
let cutoff_squared = cutoff * cutoff;
let mut rng = rand::thread_rng();
@@ -67,7 +66,7 @@ fn main() {
let p_corr = if TAILCORR { 16.0/3.0*std::f64::consts::PI*density.powi(2)*LJ_EPS*LJ_SIG.powi(3)*((2.0/3.0*(LJ_SIG/cutoff).powi(9)) - (LJ_SIG/cutoff).powi(3)) } else { 0.0 };
println_stderr!("Particles: {}, Density: {}, Temperature: {}", num_particles, density, temperature);
println_stderr!("System volume: {:8.3}, Dimensions {:.3}/{:.3}/{:.3}", volume, l_x, l_y, l_z,);
println_stderr!("System volume: {:8.3}, Dimensions {:.3}/{:.3}/{:.3}", volume, l_x, l_y, l_z);
println_stderr!("Minimization steps: {}, Sampling steps: {}", minim_steps, sample_steps);
println_stderr!("LJ params eps: {}, sigma: {}, cutoff: {}", LJ_EPS, LJ_SIG, cutoff);
println_stderr!("Tailcorr: {:8.3}, Shift: {:8.3}, Pressurecprr: {:8.3}", e_corr, SHIFT, p_corr);
@@ -135,7 +134,7 @@ fn main() {
virial_sum += virial;
if step_counter % 5000 == 0 && step < minim_steps {
if step_counter % 5000 == 0 {
println!("Minim {}\tEnergy: {:.3}\tVirial: {:.3}\tAcceptance:{:.1}\tDisplacement: {:.3}", step_counter, energy, virial, 666, displacement);
}
@@ -152,7 +151,7 @@ fn main() {
let final_energy = energy_sum/step_counter as f64;
let particle_energy = final_energy / num_particles as f64;
let final_virial = virial_sum / 3.0 / step_counter as f64 / num_particles as f64 / volume;
let final_virial = virial_sum / 3.0 / step_counter as f64 / volume;
let pressure = virial_sum / 3.0 / step_counter as f64 / volume + density * temperature + p_corr;
println!("Steps: {}", step_counter );
println!("Avg Energy: {:.3}", final_energy);