Commit 0e054893 authored by Rudolf Weeber's avatar Rudolf Weeber

Benchmark: Corrections to benchmark scripts

parent c27e9b0c
Pipeline #4771 failed with stages
in 6 minutes and 48 seconds
......@@ -85,7 +85,7 @@ system = espressomd.System(box_l=3 * (box_l,))
#############################################################
system.random_number_generator_state = list(range(
n_proc * (system._get_PRNG_state_size() + 1)))
np.random.seed(1)
#np.random.seed(1)
# Integration parameters
#############################################################
system.time_step = 0.01
......@@ -121,7 +121,7 @@ system.integrator.set_steepest_descent(
max_displacement=0.01)
# warmup
while system.analysis.energy()["total"] > 10 * n_part:
while system.analysis.energy()["total"] > 3 * n_part:
print("minimization: {:.1f}".format(system.analysis.energy()["total"]))
system.integrator.run(10)
print()
......@@ -132,9 +132,10 @@ system.thermostat.set_langevin(kT=1.0, gamma=1.0)
# tune skin
print("Tune skin: {}".format(system.cell_system.tune_skin(
min_skin=0.2, max_skin=1, tol=0.05, int_steps=100)))
system.integrator.run(min(30 * measurement_steps, 60000))
system.integrator.run(min(5 * measurement_steps, 60000))
print("Tune skin: {}".format(system.cell_system.tune_skin(
min_skin=0.2, max_skin=1, tol=0.05, int_steps=100)))
system.integrator.run(min(10 * measurement_steps, 60000))
print(system.non_bonded_inter[0, 0].lennard_jones)
......
......@@ -98,11 +98,10 @@ system.cell_system.set_domain_decomposition(use_verlet_lists=True)
#############################################################
system.random_number_generator_state = list(range(
n_proc * (system._get_PRNG_state_size() + 1)))
np.random.seed(1)
# Integration parameters
#############################################################
system.time_step = 0.01
system.cell_system.skin = 1.2
system.cell_system.skin = .4
system.thermostat.turn_off()
......@@ -145,16 +144,21 @@ system.minimize_energy.minimize()
energy = system.analysis.energy()
print("After Minimization: E_total = {}".format(energy["total"]))
system.integrator.set_vv()
system.thermostat.set_langevin(kT=1.0, gamma=1.0)
system.integrator.run(min(3 * measurement_steps, 1000))
print("Tune skin: {}".format(system.cell_system.tune_skin(
min_skin=1.0, max_skin=1.6, tol=0.05, int_steps=100)))
min_skin=0.4, max_skin=1.6, tol=0.05, int_steps=100)))
system.integrator.run(min(3 * measurement_steps, 3000))
print("Tune p3m")
p3m = electrostatics.P3M(prefactor=args.bjerrum_length, accuracy=1e-4)
system.actors.add(p3m)
system.integrator.run(min(3 * measurement_steps, 6000))
system.integrator.run(min(3 * measurement_steps, 3000))
print("Tune skin: {}".format(system.cell_system.tune_skin(
min_skin=1.0, max_skin=1.6, tol=0.05, int_steps=100)))
system.thermostat.set_langevin(kT=1.0, gamma=1.0)
if not args.visualizer:
......
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