From f029a9b19e2541c64248227accff0f7003f5f7c3 Mon Sep 17 00:00:00 2001 From: Simon Gravelle Date: Thu, 2 Jan 2025 23:55:30 +0100 Subject: [PATCH] benchmarked MC code --- integration_tests/test_monte_carlo_move.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/integration_tests/test_monte_carlo_move.py b/integration_tests/test_monte_carlo_move.py index 0548b37..74c58f8 100644 --- a/integration_tests/test_monte_carlo_move.py +++ b/integration_tests/test_monte_carlo_move.py @@ -25,12 +25,12 @@ def setUp(self): L = 20 * ureg.angstrom # Define box size rc = 2.5 * sig_1 # Define cut_off T = 300 * ureg.kelvin # Pick the desired temperature - displace_mc = sig_1/2 # choose the displace_mc + displace_mc = sig_1/4 # choose the displace_mc # Initialize the MonteCarlo object self.mc = MonteCarlo( ureg = ureg, - maximum_steps = 10000, + maximum_steps = 50000, thermo_period = 1000, dumping_period = 1000, number_atoms = [nmb_1],