##################################################### #Trying to reproduce seg error ##################################################### import sys import espressomd import espressomd.magnetostatics as magnetostatics import numpy as np import random #Check relevant features print(espressomd.features()) required_features = ['EXCLUSIONS', 'FFTW', 'GSL', 'P3M','GAY_BERNE'] espressomd.assert_features(required_features) ##################################################### #Gay Berne Parameters and Density ##################################################### n_part = 50 #Zanoni Gay-Berne parameters sig_s = 1 sige_to_sig_s = 0.345 sige = 0.345 #print(sig_s) #Mu to nu mu = 1 nu = 3 #Epse and epss epse_to_epss = 5 epss = 1 epse = 5 r_cut_gb = 1.4 ############################### #System initialization ############################## system = espressomd.System(box_l=20*np.ones(3)) system.periodicity = [True, True, True] system.time_step = 0.001 system.cell_system.skin = 0.4 #Place particles for p in range(int(n_part)): pos1 = [random.random()*20,random.random()*20,random.random()*20] system.part.add(type=0, pos=pos1, rotation=[True,True,True], dip=[0,0,1]) print("Set particles") ############################################ #Warm-up & simulation ############################################ #Reset integrator system.integrator.set_vv() system.thermostat.set_langevin(kT=1, gamma=1, seed=42) #Define interactions system.non_bonded_inter[0,0].gay_berne.set_params(eps=epss,sig=sige,cut=r_cut_gb,k1=sige_to_sig_s,k2=epse_to_epss,mu=mu,nu=nu) p3m = magnetostatics.DipolarP3M(prefactor=1, mesh=32, accuracy=1E-3) system.integrator.run(0, recalc_forces=True) system.actors.add(p3m) #Warm-up system.force_cap = 100 for w in range(1000): system.integrator.run(1000) print(system.analysis.energy()) system.force_cap = 0 print(system.analysis.energy()) print("Survived!") exit()