bauer/lj_monte_carlo
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danijoo
2017-01-22 03:37:31 +01:00
parent cf1a901fcf
commit f75fb8ac54
1 changed files with 1 additions and 1 deletions
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src/main.rs
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@@ -151,7 +151,7 @@ fn main() {
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, e_shift, p_corr);
println_stderr!("Tailcorr: {:8.3}, Shift: {:8.3}, Pressurecorr: {:8.3}", e_corr, e_shift, p_corr);
let (mut energy, mut virial) = get_total_energy(&rx, &ry, &rz, num_particles, l_x, l_y, l_z, cutoff_squared, e_corr, e_shift);
let mut energy_sum = 0.0;