%matplotlib inline
import json
import numpy as np
import operator
import os
import pandas
import pylab as plt
import random
from ase.data import reference_states, atomic_numbers
from sklearn.neighbors.kde import KernelDensity
from pyiron.project import Project
/scratch/janssen/pyiron_meltingpoint/.snakemake/conda/9e28c1ea/lib/python3.9/site-packages/sklearn/utils/deprecation.py:143: FutureWarning: The sklearn.neighbors.kde module is deprecated in version 0.22 and will be removed in version 0.24. The corresponding classes / functions should instead be imported from sklearn.neighbors. Anything that cannot be imported from sklearn.neighbors is now part of the private API. warnings.warn(message, FutureWarning)
import matplotlib as mpl
mpl.rc('font', family='Times New Roman')
plt.rcParams["mathtext.fontset"] = "stix"
from pyiron.thermodynamics.interfacemethod import freeze_one_half, remove_selective_dynamics, set_server, create_job_template, fix_iso, fix_z_dir, half_velocity, minimize_pos, minimize_vol, next_calc, npt_solid, npt_liquid, next_step_funct, round_temperature_next, strain_circle, analyse_minimized_structure, get_press, get_center_point, get_strain_lst, get_nve_job_name, plot_solid_liquid_ratio, ratio_selection, plot_equilibration, plot_melting_point_prediction, calc_temp_iteration, get_initial_melting_temperature_guess, validate_convergence, initialise_iterators, get_voronoi_volume, check_for_holes
pr = Project('melting')
input_file = os.path.join(pr.path, 'input.json')
output_file = os.path.join(pr.path, 'output.json')
# Parameters
input_file = "input.json"
output_file = "output.json"
pr.job_table()
if os.path.exists(input_file) and os.stat(input_file).st_size != 0:
with open(input_file, 'r') as f:
input_dict = json.load(f)
else:
input_dict = {
"config": [
"pair_style morse 9.97749\n",
"pair_coeff * * 0.4174 1.3885 2.845\n"
],
"species": ["Al"],
"element": "Al"
}
input_dict
{'config': ['pair_style sw \n', 'pair_coeff * * Si.sw Si\n'], 'filename': './examples/diaSi//Si.sw', 'species': ['Si'], 'element': 'Si', 'cpu_cores': 8}
pot_dict = input_dict.copy()
if 'model' not in pot_dict.keys():
pot_dict['model'] = 'Lammps'
if 'name' not in pot_dict.keys():
pot_dict['name'] = 'CustomPotential'
if 'filename' not in pot_dict.keys():
pot_path = []
else:
pot_path = [os.path.abspath(pot_dict['filename'])]
potential = pandas.DataFrame({'Config': [pot_dict['config']],
'Filename': [pot_path],
'Model': [pot_dict['model']],
'Name': [pot_dict['name']],
'Species': [pot_dict['species']]
})
project_parameter = {
'project': pr,
'run_time_steps': 50000,
'nvt_run_time_steps': 10000,
'nve_run_time_steps': 10000,
'temperature_left': 0,
'temperature_right': 1000,
'strain_run_time_steps': 1000,
'convergence_criterion': 1,
'potential': potential,
'cpu_cores': 1,
'job_type': pr.job_type.Lammps,
'enable_h5md': False,
'points': 21,
'boundary_value': 0.25,
'ratio_boundary': 0.25,
'timestep_lst': [2, 2, 1],
'fit_range_lst': [0.05, 0.01, 0.01],
'nve_run_time_steps_lst': [25000, 20000, 50000],
'number_of_atoms': 8000,
}
for k in input_dict.keys():
project_parameter[k] = input_dict[k]
if 'crystalstructure' not in project_parameter.keys():
project_parameter['crystalstructure'] = reference_states[atomic_numbers[project_parameter['element']]]['symmetry']
if 'seed' not in project_parameter.keys():
project_parameter['seed'] = random.randint(0,99999)
project_parameter['seed']
59849
# Values from a previous calculation can be inserted here to reproduce the results
step_dict = {}
if os.path.exists(output_file):
with open(output_file, 'r') as f:
step_dict_str = json.load(f)
for k,v in step_dict_str.items():
step_dict[int(k)] = v
step_dict
{}
step_count = 0
temperature_next = None
enable_iteration = True
convergence_goal_achieved = False
pr = project_parameter['project']
if 'lattice_constant' in project_parameter.keys():
basis = pr.create_structure(project_parameter['element'], project_parameter['crystalstructure'].lower(), project_parameter['lattice_constant'])
elif project_parameter['crystalstructure'] == 'hcp':
basis = pr.create_ase_bulk(project_parameter['element'], project_parameter['crystalstructure'].lower(), cubic=False)
else:
basis = pr.create_ase_bulk(project_parameter['element'], project_parameter['crystalstructure'].lower(), cubic=True)
basis_lst = [basis.repeat([i, i, i]) for i in range(5,30)]
basis = basis_lst[np.argmin([np.abs(len(b)-project_parameter['number_of_atoms']/2) for b in basis_lst])]
basis.analyse_ovito_cna_adaptive()
{'CommonNeighborAnalysis.counts.OTHER': 4096, 'CommonNeighborAnalysis.counts.FCC': 0, 'CommonNeighborAnalysis.counts.HCP': 0, 'CommonNeighborAnalysis.counts.BCC': 0, 'CommonNeighborAnalysis.counts.ICO': 0}
basis.plot3d()
NGLWidget()
# pr.remove_jobs(recursive=True)
timestep_iter, fit_range_iter, nve_run_time_steps_iter = initialise_iterators(project_parameter)
timestep = next(timestep_iter)
fit_range = next(fit_range_iter)
nve_run_time_steps = next(nve_run_time_steps_iter)
pr.job_table()
ham_minimize_pos= minimize_pos(
structure=basis,
project_parameter=project_parameter
)
/scratch/janssen/pyiron_meltingpoint/.snakemake/conda/9e28c1ea/lib/python3.9/site-packages/pyiron/lammps/interactive.py:245: UserWarning: e_tol is deprecated as of vers. 0.3.0. It is not guaranteed to be in service in vers. 0.4.0. Use ionic_energy_tolerance instead. warnings.warn( /scratch/janssen/pyiron_meltingpoint/.snakemake/conda/9e28c1ea/lib/python3.9/site-packages/pyiron/lammps/interactive.py:251: UserWarning: f_tol is deprecated as of vers. 0.3.0. It is not guaranteed to be in service in vers. 0.4.0. Use ionic_force_tolerance instead. warnings.warn(
The job minimize_pos was saved and received the ID: 1
ham_minimize_vol = minimize_vol(
structure=ham_minimize_pos.get_structure(),
project_parameter=project_parameter
)
/scratch/janssen/pyiron_meltingpoint/.snakemake/conda/9e28c1ea/lib/python3.9/site-packages/pyiron/lammps/interactive.py:245: UserWarning: e_tol is deprecated as of vers. 0.3.0. It is not guaranteed to be in service in vers. 0.4.0. Use ionic_energy_tolerance instead. warnings.warn( /scratch/janssen/pyiron_meltingpoint/.snakemake/conda/9e28c1ea/lib/python3.9/site-packages/pyiron/lammps/interactive.py:251: UserWarning: f_tol is deprecated as of vers. 0.3.0. It is not guaranteed to be in service in vers. 0.4.0. Use ionic_force_tolerance instead. warnings.warn(
The job minimize_vol was saved and received the ID: 2
temperature_next, structure_left = get_initial_melting_temperature_guess(
project_parameter=project_parameter,
ham_minimize_vol=ham_minimize_vol,
temperature_next=temperature_next
)
The job temp_heating_1000 was saved and received the ID: 3 The job temp_heating_2000 was saved and received the ID: 4 The job temp_heating_3000 was saved and received the ID: 5 The job temp_heating_4000 was saved and received the ID: 6 The job temp_heating_3500_0 was saved and received the ID: 7 The job temp_heating_3250_0 was saved and received the ID: 8 The job temp_heating_3125_0 was saved and received the ID: 9 The job temp_heating_3062_5 was saved and received the ID: 10 The job temp_heating_3031_25 was saved and received the ID: 11 The job temp_heating_3015_625 was saved and received the ID: 12 The job temp_heating_3023_4375 was saved and received the ID: 13
temperature_next # +/- 100K
3023
if step_count in step_dict.keys():
temperature_next = step_dict[step_count]['temperature_next']
else:
step_dict[step_count]= {'temperature_next': temperature_next}
step_dict
{0: {'temperature_next': 3023}}
temperature_next, temperature_mean, temperature_left, temperature_right, strain_result_lst, pressure_result_lst = calc_temp_iteration(
basis=ham_minimize_vol.get_structure().repeat([1,1,2]),
temperature_next=temperature_next,
project_parameter=project_parameter,
timestep = timestep,
nve_run_time_steps=nve_run_time_steps,
fit_range=fit_range,
center=None,
debug_plot=True)
The job ham_npt_solid_3023 was saved and received the ID: 14 The job ham_npt_liquid_high_4023 was saved and received the ID: 15 The job ham_npt_liquid_low_3023 was saved and received the ID: 16
2020-11-30 16:32:01,569 - pyiron_log - WARNING - Job 'ham_nve_0_95_3023_0' does not exist and cannot be loaded
The job ham_nvt_0_95_3023_0 was saved and received the ID: 17
2020-11-30 16:34:15,420 - pyiron_log - WARNING - Job 'ham_nve_0_955_3023_0' does not exist and cannot be loaded
The job ham_nvt_0_955_3023_0 was saved and received the ID: 18
2020-11-30 16:36:27,490 - pyiron_log - WARNING - Job 'ham_nve_0_96_3023_0' does not exist and cannot be loaded
The job ham_nvt_0_96_3023_0 was saved and received the ID: 19
2020-11-30 16:38:37,996 - pyiron_log - WARNING - Job 'ham_nve_0_965_3023_0' does not exist and cannot be loaded
The job ham_nvt_0_965_3023_0 was saved and received the ID: 20
2020-11-30 16:40:46,940 - pyiron_log - WARNING - Job 'ham_nve_0_97_3023_0' does not exist and cannot be loaded
The job ham_nvt_0_97_3023_0 was saved and received the ID: 21
2020-11-30 16:42:54,169 - pyiron_log - WARNING - Job 'ham_nve_0_975_3023_0' does not exist and cannot be loaded
The job ham_nvt_0_975_3023_0 was saved and received the ID: 22
2020-11-30 16:45:00,163 - pyiron_log - WARNING - Job 'ham_nve_0_98_3023_0' does not exist and cannot be loaded
The job ham_nvt_0_98_3023_0 was saved and received the ID: 23
2020-11-30 16:47:04,067 - pyiron_log - WARNING - Job 'ham_nve_0_985_3023_0' does not exist and cannot be loaded
The job ham_nvt_0_985_3023_0 was saved and received the ID: 24
2020-11-30 16:49:07,046 - pyiron_log - WARNING - Job 'ham_nve_0_99_3023_0' does not exist and cannot be loaded
The job ham_nvt_0_99_3023_0 was saved and received the ID: 25
2020-11-30 16:51:08,129 - pyiron_log - WARNING - Job 'ham_nve_0_995_3023_0' does not exist and cannot be loaded
The job ham_nvt_0_995_3023_0 was saved and received the ID: 26
2020-11-30 16:53:07,683 - pyiron_log - WARNING - Job 'ham_nve_1_0_3023_0' does not exist and cannot be loaded
The job ham_nvt_1_0_3023_0 was saved and received the ID: 27
2020-11-30 16:55:06,009 - pyiron_log - WARNING - Job 'ham_nve_1_005_3023_0' does not exist and cannot be loaded
The job ham_nvt_1_005_3023_0 was saved and received the ID: 28
2020-11-30 16:57:03,091 - pyiron_log - WARNING - Job 'ham_nve_1_01_3023_0' does not exist and cannot be loaded
The job ham_nvt_1_01_3023_0 was saved and received the ID: 29
2020-11-30 16:58:59,137 - pyiron_log - WARNING - Job 'ham_nve_1_015_3023_0' does not exist and cannot be loaded
The job ham_nvt_1_015_3023_0 was saved and received the ID: 30
2020-11-30 17:00:53,908 - pyiron_log - WARNING - Job 'ham_nve_1_02_3023_0' does not exist and cannot be loaded
The job ham_nvt_1_02_3023_0 was saved and received the ID: 31
2020-11-30 17:02:47,505 - pyiron_log - WARNING - Job 'ham_nve_1_025_3023_0' does not exist and cannot be loaded
The job ham_nvt_1_025_3023_0 was saved and received the ID: 32
2020-11-30 17:04:39,608 - pyiron_log - WARNING - Job 'ham_nve_1_03_3023_0' does not exist and cannot be loaded
The job ham_nvt_1_03_3023_0 was saved and received the ID: 33
2020-11-30 17:06:31,088 - pyiron_log - WARNING - Job 'ham_nve_1_035_3023_0' does not exist and cannot be loaded
The job ham_nvt_1_035_3023_0 was saved and received the ID: 34
2020-11-30 17:08:21,903 - pyiron_log - WARNING - Job 'ham_nve_1_04_3023_0' does not exist and cannot be loaded
The job ham_nvt_1_04_3023_0 was saved and received the ID: 35
2020-11-30 17:10:19,786 - pyiron_log - WARNING - Job 'ham_nve_1_045_3023_0' does not exist and cannot be loaded
The job ham_nvt_1_045_3023_0 was saved and received the ID: 36
2020-11-30 17:12:18,215 - pyiron_log - WARNING - Job 'ham_nve_1_05_3023_0' does not exist and cannot be loaded
The job ham_nvt_1_05_3023_0 was saved and received the ID: 37 The job ham_nve_0_95_3023_0 was saved and received the ID: 38 The job ham_nve_0_955_3023_0 was saved and received the ID: 39 The job ham_nve_0_96_3023_0 was saved and received the ID: 40 The job ham_nve_0_965_3023_0 was saved and received the ID: 41 The job ham_nve_0_97_3023_0 was saved and received the ID: 42 The job ham_nve_0_975_3023_0 was saved and received the ID: 43 The job ham_nve_0_98_3023_0 was saved and received the ID: 44 The job ham_nve_0_985_3023_0 was saved and received the ID: 45 The job ham_nve_0_99_3023_0 was saved and received the ID: 46 The job ham_nve_0_995_3023_0 was saved and received the ID: 47 The job ham_nve_1_0_3023_0 was saved and received the ID: 48 The job ham_nve_1_005_3023_0 was saved and received the ID: 49 The job ham_nve_1_01_3023_0 was saved and received the ID: 50 The job ham_nve_1_015_3023_0 was saved and received the ID: 51 The job ham_nve_1_02_3023_0 was saved and received the ID: 52 The job ham_nve_1_025_3023_0 was saved and received the ID: 53 The job ham_nve_1_03_3023_0 was saved and received the ID: 54 The job ham_nve_1_035_3023_0 was saved and received the ID: 55 The job ham_nve_1_04_3023_0 was saved and received the ID: 56 The job ham_nve_1_045_3023_0 was saved and received the ID: 57 The job ham_nve_1_05_3023_0 was saved and received the ID: 58
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
temperature_next, temperature_mean, temperature_left, temperature_right
(2720.7000000000003, 0.0, 0.0, 0.0)
output = validate_convergence(
pr=pr,
temperature_left=temperature_left,
temperature_next=temperature_next,
temperature_right=temperature_right,
enable_iteration=enable_iteration,
timestep_iter=timestep_iter,
timestep_lst=project_parameter['timestep_lst'],
timestep=timestep,
fit_range_iter=fit_range_iter,
fit_range_lst=project_parameter['fit_range_lst'],
fit_range=fit_range,
nve_run_time_steps_iter=nve_run_time_steps_iter,
nve_run_time_steps_lst=project_parameter['nve_run_time_steps_lst'],
nve_run_time_steps=nve_run_time_steps,
strain_result_lst=strain_result_lst,
pressure_result_lst=pressure_result_lst,
step_count=step_count,
step_dict=step_dict,
boundary_value=project_parameter['boundary_value'],
ratio_boundary=project_parameter['ratio_boundary'],
convergence_goal=project_parameter['convergence_criterion'],
output_file=output_file
)
convergence_goal_achieved, enable_iteration, step_count, step_dict, timestep, fit_range, nve_run_time_steps, boundary_value, ratio_boundary, temperature_next, center = output
step_dict[step_count]
{'timestep': 2, 'fit_range': 0.05, 'nve_run_time_steps': 25000, 'boundary_value': 0.25, 'ratio_boundary': 0.25, 'temperature_next': 2720.7000000000003, 'center': 1.0}
convergence_goal_achieved
False
temperature_estimate_lst, temperature_calculated_lst = [], []
while len(temperature_calculated_lst) < 3 or not convergence_goal_achieved and len(temperature_calculated_lst) < 10:
temperature_estimate_lst.append(temperature_next)
temperature_next, temperature_mean, temperature_left, temperature_right, strain_result_lst, pressure_result_lst = calc_temp_iteration(
basis=ham_minimize_vol.get_structure().repeat([1,1,2]),
temperature_next=temperature_next,
project_parameter=project_parameter,
timestep=timestep,
nve_run_time_steps=nve_run_time_steps,
fit_range=fit_range,
center=center,
debug_plot=True)
print(temperature_next, temperature_mean, temperature_left, temperature_right)
output = validate_convergence(pr=pr,
temperature_left=temperature_left,
temperature_next=temperature_next,
temperature_right=temperature_right,
enable_iteration=enable_iteration,
timestep_iter=timestep_iter,
timestep_lst=project_parameter['timestep_lst'],
timestep=timestep,
fit_range_iter=fit_range_iter,
fit_range_lst=project_parameter['fit_range_lst'],
fit_range=fit_range,
nve_run_time_steps_iter=nve_run_time_steps_iter,
nve_run_time_steps_lst=project_parameter['nve_run_time_steps_lst'],
nve_run_time_steps=nve_run_time_steps,
strain_result_lst=strain_result_lst,
pressure_result_lst=pressure_result_lst,
step_count=step_count,
step_dict=step_dict,
boundary_value=project_parameter['boundary_value'],
ratio_boundary=project_parameter['ratio_boundary'],
convergence_goal=project_parameter['convergence_criterion'],
output_file=output_file)
convergence_goal_achieved, enable_iteration, step_count, step_dict, timestep, fit_range, nve_run_time_steps, boundary_value, ratio_boundary, temperature_next, center = output
print(step_dict[step_count])
temperature_calculated_lst.append(temperature_next)
The job ham_npt_solid_2720_7 was saved and received the ID: 59 The job ham_npt_liquid_high_3720_7 was saved and received the ID: 60 The job ham_npt_liquid_low_2720_7 was saved and received the ID: 61
2020-11-30 19:31:55,465 - pyiron_log - WARNING - Job 'ham_nve_0_95_2720_7_0' does not exist and cannot be loaded
The job ham_nvt_0_95_2720_7_0 was saved and received the ID: 62
2020-11-30 19:34:13,967 - pyiron_log - WARNING - Job 'ham_nve_0_955_2720_7_0' does not exist and cannot be loaded
The job ham_nvt_0_955_2720_7_0 was saved and received the ID: 63
2020-11-30 19:36:30,395 - pyiron_log - WARNING - Job 'ham_nve_0_96_2720_7_0' does not exist and cannot be loaded
The job ham_nvt_0_96_2720_7_0 was saved and received the ID: 64
2020-11-30 19:38:44,449 - pyiron_log - WARNING - Job 'ham_nve_0_965_2720_7_0' does not exist and cannot be loaded
The job ham_nvt_0_965_2720_7_0 was saved and received the ID: 65
2020-11-30 19:40:57,094 - pyiron_log - WARNING - Job 'ham_nve_0_97_2720_7_0' does not exist and cannot be loaded
The job ham_nvt_0_97_2720_7_0 was saved and received the ID: 66
2020-11-30 19:43:07,824 - pyiron_log - WARNING - Job 'ham_nve_0_975_2720_7_0' does not exist and cannot be loaded
The job ham_nvt_0_975_2720_7_0 was saved and received the ID: 67
2020-11-30 19:45:16,844 - pyiron_log - WARNING - Job 'ham_nve_0_98_2720_7_0' does not exist and cannot be loaded
The job ham_nvt_0_98_2720_7_0 was saved and received the ID: 68
2020-11-30 19:47:24,147 - pyiron_log - WARNING - Job 'ham_nve_0_985_2720_7_0' does not exist and cannot be loaded
The job ham_nvt_0_985_2720_7_0 was saved and received the ID: 69
2020-11-30 19:49:29,442 - pyiron_log - WARNING - Job 'ham_nve_0_99_2720_7_0' does not exist and cannot be loaded
The job ham_nvt_0_99_2720_7_0 was saved and received the ID: 70
2020-11-30 19:51:33,179 - pyiron_log - WARNING - Job 'ham_nve_0_995_2720_7_0' does not exist and cannot be loaded
The job ham_nvt_0_995_2720_7_0 was saved and received the ID: 71
2020-11-30 19:53:35,586 - pyiron_log - WARNING - Job 'ham_nve_1_0_2720_7_0' does not exist and cannot be loaded
The job ham_nvt_1_0_2720_7_0 was saved and received the ID: 72
2020-11-30 19:55:36,326 - pyiron_log - WARNING - Job 'ham_nve_1_005_2720_7_0' does not exist and cannot be loaded
The job ham_nvt_1_005_2720_7_0 was saved and received the ID: 73
2020-11-30 19:57:36,372 - pyiron_log - WARNING - Job 'ham_nve_1_01_2720_7_0' does not exist and cannot be loaded
The job ham_nvt_1_01_2720_7_0 was saved and received the ID: 74
2020-11-30 19:59:34,160 - pyiron_log - WARNING - Job 'ham_nve_1_015_2720_7_0' does not exist and cannot be loaded
The job ham_nvt_1_015_2720_7_0 was saved and received the ID: 75
2020-11-30 20:01:30,767 - pyiron_log - WARNING - Job 'ham_nve_1_02_2720_7_0' does not exist and cannot be loaded
The job ham_nvt_1_02_2720_7_0 was saved and received the ID: 76
2020-11-30 20:03:26,238 - pyiron_log - WARNING - Job 'ham_nve_1_025_2720_7_0' does not exist and cannot be loaded
The job ham_nvt_1_025_2720_7_0 was saved and received the ID: 77
2020-11-30 20:05:20,942 - pyiron_log - WARNING - Job 'ham_nve_1_03_2720_7_0' does not exist and cannot be loaded
The job ham_nvt_1_03_2720_7_0 was saved and received the ID: 78
2020-11-30 20:07:13,889 - pyiron_log - WARNING - Job 'ham_nve_1_035_2720_7_0' does not exist and cannot be loaded
The job ham_nvt_1_035_2720_7_0 was saved and received the ID: 79
2020-11-30 20:09:05,951 - pyiron_log - WARNING - Job 'ham_nve_1_04_2720_7_0' does not exist and cannot be loaded
The job ham_nvt_1_04_2720_7_0 was saved and received the ID: 80
2020-11-30 20:10:56,749 - pyiron_log - WARNING - Job 'ham_nve_1_045_2720_7_0' does not exist and cannot be loaded
The job ham_nvt_1_045_2720_7_0 was saved and received the ID: 81
2020-11-30 20:12:53,236 - pyiron_log - WARNING - Job 'ham_nve_1_05_2720_7_0' does not exist and cannot be loaded
The job ham_nvt_1_05_2720_7_0 was saved and received the ID: 82 The job ham_nve_0_95_2720_7_0 was saved and received the ID: 83 The job ham_nve_0_955_2720_7_0 was saved and received the ID: 84 The job ham_nve_0_96_2720_7_0 was saved and received the ID: 85 The job ham_nve_0_965_2720_7_0 was saved and received the ID: 86 The job ham_nve_0_97_2720_7_0 was saved and received the ID: 87 The job ham_nve_0_975_2720_7_0 was saved and received the ID: 88 The job ham_nve_0_98_2720_7_0 was saved and received the ID: 89 The job ham_nve_0_985_2720_7_0 was saved and received the ID: 90 The job ham_nve_0_99_2720_7_0 was saved and received the ID: 91 The job ham_nve_0_995_2720_7_0 was saved and received the ID: 92 The job ham_nve_1_0_2720_7_0 was saved and received the ID: 93 The job ham_nve_1_005_2720_7_0 was saved and received the ID: 94 The job ham_nve_1_01_2720_7_0 was saved and received the ID: 95 The job ham_nve_1_015_2720_7_0 was saved and received the ID: 96 The job ham_nve_1_02_2720_7_0 was saved and received the ID: 97 The job ham_nve_1_025_2720_7_0 was saved and received the ID: 98 The job ham_nve_1_03_2720_7_0 was saved and received the ID: 99 The job ham_nve_1_035_2720_7_0 was saved and received the ID: 100 The job ham_nve_1_04_2720_7_0 was saved and received the ID: 101 The job ham_nve_1_045_2720_7_0 was saved and received the ID: 102 The job ham_nve_1_05_2720_7_0 was saved and received the ID: 103
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
2448.63 0.0 0.0 0.0 {'timestep': 2, 'fit_range': 0.05, 'nve_run_time_steps': 25000, 'boundary_value': 0.25, 'ratio_boundary': 0.25, 'temperature_next': 2448.63, 'center': 1.0} The job ham_npt_solid_2448_63 was saved and received the ID: 104 The job ham_npt_liquid_high_3448_63 was saved and received the ID: 105 The job ham_npt_liquid_low_2448_63 was saved and received the ID: 106
2020-11-30 22:34:37,809 - pyiron_log - WARNING - Job 'ham_nve_0_95_2448_63_0' does not exist and cannot be loaded
The job ham_nvt_0_95_2448_63_0 was saved and received the ID: 107
2020-11-30 22:37:00,726 - pyiron_log - WARNING - Job 'ham_nve_0_955_2448_63_0' does not exist and cannot be loaded
The job ham_nvt_0_955_2448_63_0 was saved and received the ID: 108
2020-11-30 22:39:21,279 - pyiron_log - WARNING - Job 'ham_nve_0_96_2448_63_0' does not exist and cannot be loaded
The job ham_nvt_0_96_2448_63_0 was saved and received the ID: 109
2020-11-30 22:41:40,301 - pyiron_log - WARNING - Job 'ham_nve_0_965_2448_63_0' does not exist and cannot be loaded
The job ham_nvt_0_965_2448_63_0 was saved and received the ID: 110
2020-11-30 22:43:57,271 - pyiron_log - WARNING - Job 'ham_nve_0_97_2448_63_0' does not exist and cannot be loaded
The job ham_nvt_0_97_2448_63_0 was saved and received the ID: 111
2020-11-30 22:46:12,876 - pyiron_log - WARNING - Job 'ham_nve_0_975_2448_63_0' does not exist and cannot be loaded
The job ham_nvt_0_975_2448_63_0 was saved and received the ID: 112
2020-11-30 22:48:26,163 - pyiron_log - WARNING - Job 'ham_nve_0_98_2448_63_0' does not exist and cannot be loaded
The job ham_nvt_0_98_2448_63_0 was saved and received the ID: 113
2020-11-30 22:50:37,445 - pyiron_log - WARNING - Job 'ham_nve_0_985_2448_63_0' does not exist and cannot be loaded
The job ham_nvt_0_985_2448_63_0 was saved and received the ID: 114
2020-11-30 22:52:46,980 - pyiron_log - WARNING - Job 'ham_nve_0_99_2448_63_0' does not exist and cannot be loaded
The job ham_nvt_0_99_2448_63_0 was saved and received the ID: 115
2020-11-30 22:54:54,751 - pyiron_log - WARNING - Job 'ham_nve_0_995_2448_63_0' does not exist and cannot be loaded
The job ham_nvt_0_995_2448_63_0 was saved and received the ID: 116
2020-11-30 22:57:00,389 - pyiron_log - WARNING - Job 'ham_nve_1_0_2448_63_0' does not exist and cannot be loaded
The job ham_nvt_1_0_2448_63_0 was saved and received the ID: 117
2020-11-30 22:59:05,442 - pyiron_log - WARNING - Job 'ham_nve_1_005_2448_63_0' does not exist and cannot be loaded
The job ham_nvt_1_005_2448_63_0 was saved and received the ID: 118
2020-11-30 23:01:08,287 - pyiron_log - WARNING - Job 'ham_nve_1_01_2448_63_0' does not exist and cannot be loaded
The job ham_nvt_1_01_2448_63_0 was saved and received the ID: 119
2020-11-30 23:03:09,095 - pyiron_log - WARNING - Job 'ham_nve_1_015_2448_63_0' does not exist and cannot be loaded
The job ham_nvt_1_015_2448_63_0 was saved and received the ID: 120
2020-11-30 23:05:08,789 - pyiron_log - WARNING - Job 'ham_nve_1_02_2448_63_0' does not exist and cannot be loaded
The job ham_nvt_1_02_2448_63_0 was saved and received the ID: 121
2020-11-30 23:07:06,942 - pyiron_log - WARNING - Job 'ham_nve_1_025_2448_63_0' does not exist and cannot be loaded
The job ham_nvt_1_025_2448_63_0 was saved and received the ID: 122
2020-11-30 23:09:03,580 - pyiron_log - WARNING - Job 'ham_nve_1_03_2448_63_0' does not exist and cannot be loaded
The job ham_nvt_1_03_2448_63_0 was saved and received the ID: 123
2020-11-30 23:10:58,869 - pyiron_log - WARNING - Job 'ham_nve_1_035_2448_63_0' does not exist and cannot be loaded
The job ham_nvt_1_035_2448_63_0 was saved and received the ID: 124
2020-11-30 23:12:53,141 - pyiron_log - WARNING - Job 'ham_nve_1_04_2448_63_0' does not exist and cannot be loaded
The job ham_nvt_1_04_2448_63_0 was saved and received the ID: 125
2020-11-30 23:14:51,319 - pyiron_log - WARNING - Job 'ham_nve_1_045_2448_63_0' does not exist and cannot be loaded
The job ham_nvt_1_045_2448_63_0 was saved and received the ID: 126
2020-11-30 23:16:43,223 - pyiron_log - WARNING - Job 'ham_nve_1_05_2448_63_0' does not exist and cannot be loaded
The job ham_nvt_1_05_2448_63_0 was saved and received the ID: 127 The job ham_nve_0_95_2448_63_0 was saved and received the ID: 128 The job ham_nve_0_955_2448_63_0 was saved and received the ID: 129 The job ham_nve_0_96_2448_63_0 was saved and received the ID: 130 The job ham_nve_0_965_2448_63_0 was saved and received the ID: 131 The job ham_nve_0_97_2448_63_0 was saved and received the ID: 132 The job ham_nve_0_975_2448_63_0 was saved and received the ID: 133 The job ham_nve_0_98_2448_63_0 was saved and received the ID: 134 The job ham_nve_0_985_2448_63_0 was saved and received the ID: 135 The job ham_nve_0_99_2448_63_0 was saved and received the ID: 136 The job ham_nve_0_995_2448_63_0 was saved and received the ID: 137 The job ham_nve_1_0_2448_63_0 was saved and received the ID: 138 The job ham_nve_1_005_2448_63_0 was saved and received the ID: 139 The job ham_nve_1_01_2448_63_0 was saved and received the ID: 140 The job ham_nve_1_015_2448_63_0 was saved and received the ID: 141 The job ham_nve_1_02_2448_63_0 was saved and received the ID: 142 The job ham_nve_1_025_2448_63_0 was saved and received the ID: 143 The job ham_nve_1_03_2448_63_0 was saved and received the ID: 144 The job ham_nve_1_035_2448_63_0 was saved and received the ID: 145 The job ham_nve_1_04_2448_63_0 was saved and received the ID: 146 The job ham_nve_1_045_2448_63_0 was saved and received the ID: 147 The job ham_nve_1_05_2448_63_0 was saved and received the ID: 148
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
2203.7670000000003 0.0 0.0 0.0 {'timestep': 2, 'fit_range': 0.05, 'nve_run_time_steps': 25000, 'boundary_value': 0.25, 'ratio_boundary': 0.25, 'temperature_next': 2203.7670000000003, 'center': 1.0} The job ham_npt_solid_2203_77 was saved and received the ID: 149 The job ham_npt_liquid_high_3203_77 was saved and received the ID: 150 The job ham_npt_liquid_low_2203_77 was saved and received the ID: 151
2020-12-01 01:33:24,606 - pyiron_log - WARNING - Job 'ham_nve_0_95_2203_77_0' does not exist and cannot be loaded
The job ham_nvt_0_95_2203_77_0 was saved and received the ID: 152
2020-12-01 01:35:31,579 - pyiron_log - WARNING - Job 'ham_nve_0_955_2203_77_0' does not exist and cannot be loaded
The job ham_nvt_0_955_2203_77_0 was saved and received the ID: 153
2020-12-01 01:37:37,249 - pyiron_log - WARNING - Job 'ham_nve_0_96_2203_77_0' does not exist and cannot be loaded
The job ham_nvt_0_96_2203_77_0 was saved and received the ID: 154
2020-12-01 01:39:40,320 - pyiron_log - WARNING - Job 'ham_nve_0_965_2203_77_0' does not exist and cannot be loaded
The job ham_nvt_0_965_2203_77_0 was saved and received the ID: 155
2020-12-01 01:41:42,411 - pyiron_log - WARNING - Job 'ham_nve_0_97_2203_77_0' does not exist and cannot be loaded
The job ham_nvt_0_97_2203_77_0 was saved and received the ID: 156
2020-12-01 01:43:42,977 - pyiron_log - WARNING - Job 'ham_nve_0_975_2203_77_0' does not exist and cannot be loaded
The job ham_nvt_0_975_2203_77_0 was saved and received the ID: 157
2020-12-01 01:45:40,566 - pyiron_log - WARNING - Job 'ham_nve_0_98_2203_77_0' does not exist and cannot be loaded
The job ham_nvt_0_98_2203_77_0 was saved and received the ID: 158
2020-12-01 01:47:38,179 - pyiron_log - WARNING - Job 'ham_nve_0_985_2203_77_0' does not exist and cannot be loaded
The job ham_nvt_0_985_2203_77_0 was saved and received the ID: 159
2020-12-01 01:49:32,687 - pyiron_log - WARNING - Job 'ham_nve_0_99_2203_77_0' does not exist and cannot be loaded
The job ham_nvt_0_99_2203_77_0 was saved and received the ID: 160
2020-12-01 01:51:25,353 - pyiron_log - WARNING - Job 'ham_nve_0_995_2203_77_0' does not exist and cannot be loaded
The job ham_nvt_0_995_2203_77_0 was saved and received the ID: 161
2020-12-01 01:53:16,488 - pyiron_log - WARNING - Job 'ham_nve_1_0_2203_77_0' does not exist and cannot be loaded
The job ham_nvt_1_0_2203_77_0 was saved and received the ID: 162
2020-12-01 01:55:04,094 - pyiron_log - WARNING - Job 'ham_nve_1_005_2203_77_0' does not exist and cannot be loaded
The job ham_nvt_1_005_2203_77_0 was saved and received the ID: 163
2020-12-01 01:56:51,718 - pyiron_log - WARNING - Job 'ham_nve_1_01_2203_77_0' does not exist and cannot be loaded
The job ham_nvt_1_01_2203_77_0 was saved and received the ID: 164
2020-12-01 01:58:42,406 - pyiron_log - WARNING - Job 'ham_nve_1_015_2203_77_0' does not exist and cannot be loaded
The job ham_nvt_1_015_2203_77_0 was saved and received the ID: 165
2020-12-01 02:00:27,378 - pyiron_log - WARNING - Job 'ham_nve_1_02_2203_77_0' does not exist and cannot be loaded
The job ham_nvt_1_02_2203_77_0 was saved and received the ID: 166
2020-12-01 02:02:22,565 - pyiron_log - WARNING - Job 'ham_nve_1_025_2203_77_0' does not exist and cannot be loaded
The job ham_nvt_1_025_2203_77_0 was saved and received the ID: 167
2020-12-01 02:04:15,862 - pyiron_log - WARNING - Job 'ham_nve_1_03_2203_77_0' does not exist and cannot be loaded
The job ham_nvt_1_03_2203_77_0 was saved and received the ID: 168
2020-12-01 02:06:11,108 - pyiron_log - WARNING - Job 'ham_nve_1_035_2203_77_0' does not exist and cannot be loaded
The job ham_nvt_1_035_2203_77_0 was saved and received the ID: 169
2020-12-01 02:08:02,288 - pyiron_log - WARNING - Job 'ham_nve_1_04_2203_77_0' does not exist and cannot be loaded
The job ham_nvt_1_04_2203_77_0 was saved and received the ID: 170
2020-12-01 02:09:57,964 - pyiron_log - WARNING - Job 'ham_nve_1_045_2203_77_0' does not exist and cannot be loaded
The job ham_nvt_1_045_2203_77_0 was saved and received the ID: 171
2020-12-01 02:11:54,502 - pyiron_log - WARNING - Job 'ham_nve_1_05_2203_77_0' does not exist and cannot be loaded
The job ham_nvt_1_05_2203_77_0 was saved and received the ID: 172 The job ham_nve_0_95_2203_77_0 was saved and received the ID: 173 The job ham_nve_0_955_2203_77_0 was saved and received the ID: 174 The job ham_nve_0_96_2203_77_0 was saved and received the ID: 175 The job ham_nve_0_965_2203_77_0 was saved and received the ID: 176 The job ham_nve_0_97_2203_77_0 was saved and received the ID: 177 The job ham_nve_0_975_2203_77_0 was saved and received the ID: 178 The job ham_nve_0_98_2203_77_0 was saved and received the ID: 179 The job ham_nve_0_985_2203_77_0 was saved and received the ID: 180 The job ham_nve_0_99_2203_77_0 was saved and received the ID: 181 The job ham_nve_0_995_2203_77_0 was saved and received the ID: 182 The job ham_nve_1_0_2203_77_0 was saved and received the ID: 183 The job ham_nve_1_005_2203_77_0 was saved and received the ID: 184 The job ham_nve_1_01_2203_77_0 was saved and received the ID: 185 The job ham_nve_1_015_2203_77_0 was saved and received the ID: 186 The job ham_nve_1_02_2203_77_0 was saved and received the ID: 187 The job ham_nve_1_025_2203_77_0 was saved and received the ID: 188 The job ham_nve_1_03_2203_77_0 was saved and received the ID: 189 The job ham_nve_1_035_2203_77_0 was saved and received the ID: 190 The job ham_nve_1_04_2203_77_0 was saved and received the ID: 191 The job ham_nve_1_045_2203_77_0 was saved and received the ID: 192 The job ham_nve_1_05_2203_77_0 was saved and received the ID: 193
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
1983.393 0.0 0.0 0.0 {'timestep': 2, 'fit_range': 0.05, 'nve_run_time_steps': 25000, 'boundary_value': 0.25, 'ratio_boundary': 0.25, 'temperature_next': 1983.393, 'center': 1.0} The job ham_npt_solid_1983_39 was saved and received the ID: 194 The job ham_npt_liquid_high_2983_3900000000003 was saved and received the ID: 195 The job ham_npt_liquid_low_1983_39 was saved and received the ID: 196
2020-12-01 04:26:29,254 - pyiron_log - WARNING - Job 'ham_nve_0_95_1983_39_0' does not exist and cannot be loaded
The job ham_nvt_0_95_1983_39_0 was saved and received the ID: 197
2020-12-01 04:28:40,047 - pyiron_log - WARNING - Job 'ham_nve_0_955_1983_39_0' does not exist and cannot be loaded
The job ham_nvt_0_955_1983_39_0 was saved and received the ID: 198
2020-12-01 04:30:48,810 - pyiron_log - WARNING - Job 'ham_nve_0_96_1983_39_0' does not exist and cannot be loaded
The job ham_nvt_0_96_1983_39_0 was saved and received the ID: 199
2020-12-01 04:32:55,989 - pyiron_log - WARNING - Job 'ham_nve_0_965_1983_39_0' does not exist and cannot be loaded
The job ham_nvt_0_965_1983_39_0 was saved and received the ID: 200
2020-12-01 04:35:01,627 - pyiron_log - WARNING - Job 'ham_nve_0_97_1983_39_0' does not exist and cannot be loaded
The job ham_nvt_0_97_1983_39_0 was saved and received the ID: 201
2020-12-01 04:37:04,405 - pyiron_log - WARNING - Job 'ham_nve_0_975_1983_39_0' does not exist and cannot be loaded
The job ham_nvt_0_975_1983_39_0 was saved and received the ID: 202
2020-12-01 04:39:04,458 - pyiron_log - WARNING - Job 'ham_nve_0_98_1983_39_0' does not exist and cannot be loaded
The job ham_nvt_0_98_1983_39_0 was saved and received the ID: 203
2020-12-01 04:41:03,263 - pyiron_log - WARNING - Job 'ham_nve_0_985_1983_39_0' does not exist and cannot be loaded
The job ham_nvt_0_985_1983_39_0 was saved and received the ID: 204
2020-12-01 04:43:00,509 - pyiron_log - WARNING - Job 'ham_nve_0_99_1983_39_0' does not exist and cannot be loaded
The job ham_nvt_0_99_1983_39_0 was saved and received the ID: 205
2020-12-01 04:44:55,249 - pyiron_log - WARNING - Job 'ham_nve_0_995_1983_39_0' does not exist and cannot be loaded
The job ham_nvt_0_995_1983_39_0 was saved and received the ID: 206
2020-12-01 04:46:47,685 - pyiron_log - WARNING - Job 'ham_nve_1_0_1983_39_0' does not exist and cannot be loaded
The job ham_nvt_1_0_1983_39_0 was saved and received the ID: 207
2020-12-01 04:48:38,005 - pyiron_log - WARNING - Job 'ham_nve_1_005_1983_39_0' does not exist and cannot be loaded
The job ham_nvt_1_005_1983_39_0 was saved and received the ID: 208
2020-12-01 04:50:25,043 - pyiron_log - WARNING - Job 'ham_nve_1_01_1983_39_0' does not exist and cannot be loaded
The job ham_nvt_1_01_1983_39_0 was saved and received the ID: 209
2020-12-01 04:52:09,798 - pyiron_log - WARNING - Job 'ham_nve_1_015_1983_39_0' does not exist and cannot be loaded
The job ham_nvt_1_015_1983_39_0 was saved and received the ID: 210
2020-12-01 04:53:53,286 - pyiron_log - WARNING - Job 'ham_nve_1_02_1983_39_0' does not exist and cannot be loaded
The job ham_nvt_1_02_1983_39_0 was saved and received the ID: 211
2020-12-01 04:55:35,199 - pyiron_log - WARNING - Job 'ham_nve_1_025_1983_39_0' does not exist and cannot be loaded
The job ham_nvt_1_025_1983_39_0 was saved and received the ID: 212
2020-12-01 04:57:21,737 - pyiron_log - WARNING - Job 'ham_nve_1_03_1983_39_0' does not exist and cannot be loaded
The job ham_nvt_1_03_1983_39_0 was saved and received the ID: 213
2020-12-01 04:59:10,451 - pyiron_log - WARNING - Job 'ham_nve_1_035_1983_39_0' does not exist and cannot be loaded
The job ham_nvt_1_035_1983_39_0 was saved and received the ID: 214
2020-12-01 05:01:01,598 - pyiron_log - WARNING - Job 'ham_nve_1_04_1983_39_0' does not exist and cannot be loaded
The job ham_nvt_1_04_1983_39_0 was saved and received the ID: 215
2020-12-01 05:02:51,721 - pyiron_log - WARNING - Job 'ham_nve_1_045_1983_39_0' does not exist and cannot be loaded
The job ham_nvt_1_045_1983_39_0 was saved and received the ID: 216
2020-12-01 05:04:40,107 - pyiron_log - WARNING - Job 'ham_nve_1_05_1983_39_0' does not exist and cannot be loaded
The job ham_nvt_1_05_1983_39_0 was saved and received the ID: 217 The job ham_nve_0_95_1983_39_0 was saved and received the ID: 218 The job ham_nve_0_955_1983_39_0 was saved and received the ID: 219 The job ham_nve_0_96_1983_39_0 was saved and received the ID: 220 The job ham_nve_0_965_1983_39_0 was saved and received the ID: 221 The job ham_nve_0_97_1983_39_0 was saved and received the ID: 222 The job ham_nve_0_975_1983_39_0 was saved and received the ID: 223 The job ham_nve_0_98_1983_39_0 was saved and received the ID: 224 The job ham_nve_0_985_1983_39_0 was saved and received the ID: 225 The job ham_nve_0_99_1983_39_0 was saved and received the ID: 226 The job ham_nve_0_995_1983_39_0 was saved and received the ID: 227 The job ham_nve_1_0_1983_39_0 was saved and received the ID: 228 The job ham_nve_1_005_1983_39_0 was saved and received the ID: 229 The job ham_nve_1_01_1983_39_0 was saved and received the ID: 230 The job ham_nve_1_015_1983_39_0 was saved and received the ID: 231 The job ham_nve_1_02_1983_39_0 was saved and received the ID: 232 The job ham_nve_1_025_1983_39_0 was saved and received the ID: 233 The job ham_nve_1_03_1983_39_0 was saved and received the ID: 234 The job ham_nve_1_035_1983_39_0 was saved and received the ID: 235 The job ham_nve_1_04_1983_39_0 was saved and received the ID: 236 The job ham_nve_1_045_1983_39_0 was saved and received the ID: 237 The job ham_nve_1_05_1983_39_0 was saved and received the ID: 238
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
1785.0510000000002 0.0 0.0 0.0 {'timestep': 2, 'fit_range': 0.05, 'nve_run_time_steps': 25000, 'boundary_value': 0.25, 'ratio_boundary': 0.25, 'temperature_next': 1785.0510000000002, 'center': 1.01}
/scratch/janssen/pyiron_meltingpoint/.snakemake/conda/9e28c1ea/lib/python3.9/site-packages/pyiron/thermodynamics/interfacemethod.py:1209: RankWarning: Polyfit may be poorly conditioned center = np.abs(get_center_point(
The job ham_npt_solid_1785_05 was saved and received the ID: 239 The job ham_npt_liquid_high_2785_05 was saved and received the ID: 240 The job ham_npt_liquid_low_1785_05 was saved and received the ID: 241
2020-12-01 07:13:23,185 - pyiron_log - WARNING - Job 'ham_nve_0_96_1785_05_0' does not exist and cannot be loaded
The job ham_nvt_0_96_1785_05_0 was saved and received the ID: 242
2020-12-01 07:15:34,141 - pyiron_log - WARNING - Job 'ham_nve_0_965_1785_05_0' does not exist and cannot be loaded
The job ham_nvt_0_965_1785_05_0 was saved and received the ID: 243
2020-12-01 07:17:40,678 - pyiron_log - WARNING - Job 'ham_nve_0_97_1785_05_0' does not exist and cannot be loaded
The job ham_nvt_0_97_1785_05_0 was saved and received the ID: 244
2020-12-01 07:19:45,107 - pyiron_log - WARNING - Job 'ham_nve_0_975_1785_05_0' does not exist and cannot be loaded
The job ham_nvt_0_975_1785_05_0 was saved and received the ID: 245
2020-12-01 07:21:47,819 - pyiron_log - WARNING - Job 'ham_nve_0_98_1785_05_0' does not exist and cannot be loaded
The job ham_nvt_0_98_1785_05_0 was saved and received the ID: 246
2020-12-01 07:23:46,973 - pyiron_log - WARNING - Job 'ham_nve_0_985_1785_05_0' does not exist and cannot be loaded
The job ham_nvt_0_985_1785_05_0 was saved and received the ID: 247
2020-12-01 07:25:43,202 - pyiron_log - WARNING - Job 'ham_nve_0_99_1785_05_0' does not exist and cannot be loaded
The job ham_nvt_0_99_1785_05_0 was saved and received the ID: 248
2020-12-01 07:27:39,083 - pyiron_log - WARNING - Job 'ham_nve_0_995_1785_05_0' does not exist and cannot be loaded
The job ham_nvt_0_995_1785_05_0 was saved and received the ID: 249
2020-12-01 07:29:30,411 - pyiron_log - WARNING - Job 'ham_nve_1_0_1785_05_0' does not exist and cannot be loaded
The job ham_nvt_1_0_1785_05_0 was saved and received the ID: 250
2020-12-01 07:31:20,418 - pyiron_log - WARNING - Job 'ham_nve_1_005_1785_05_0' does not exist and cannot be loaded
The job ham_nvt_1_005_1785_05_0 was saved and received the ID: 251
2020-12-01 07:33:06,847 - pyiron_log - WARNING - Job 'ham_nve_1_01_1785_05_0' does not exist and cannot be loaded
The job ham_nvt_1_01_1785_05_0 was saved and received the ID: 252
2020-12-01 07:34:52,111 - pyiron_log - WARNING - Job 'ham_nve_1_015_1785_05_0' does not exist and cannot be loaded
The job ham_nvt_1_015_1785_05_0 was saved and received the ID: 253
2020-12-01 07:36:34,082 - pyiron_log - WARNING - Job 'ham_nve_1_02_1785_05_0' does not exist and cannot be loaded
The job ham_nvt_1_02_1785_05_0 was saved and received the ID: 254
2020-12-01 07:38:14,364 - pyiron_log - WARNING - Job 'ham_nve_1_025_1785_05_0' does not exist and cannot be loaded
The job ham_nvt_1_025_1785_05_0 was saved and received the ID: 255
2020-12-01 07:39:56,559 - pyiron_log - WARNING - Job 'ham_nve_1_03_1785_05_0' does not exist and cannot be loaded
The job ham_nvt_1_03_1785_05_0 was saved and received the ID: 256
2020-12-01 07:41:32,224 - pyiron_log - WARNING - Job 'ham_nve_1_035_1785_05_0' does not exist and cannot be loaded
The job ham_nvt_1_035_1785_05_0 was saved and received the ID: 257
2020-12-01 07:43:19,319 - pyiron_log - WARNING - Job 'ham_nve_1_04_1785_05_0' does not exist and cannot be loaded
The job ham_nvt_1_04_1785_05_0 was saved and received the ID: 258
2020-12-01 07:45:02,914 - pyiron_log - WARNING - Job 'ham_nve_1_045_1785_05_0' does not exist and cannot be loaded
The job ham_nvt_1_045_1785_05_0 was saved and received the ID: 259
2020-12-01 07:46:55,442 - pyiron_log - WARNING - Job 'ham_nve_1_05_1785_05_0' does not exist and cannot be loaded
The job ham_nvt_1_05_1785_05_0 was saved and received the ID: 260
2020-12-01 07:48:42,385 - pyiron_log - WARNING - Job 'ham_nve_1_055_1785_05_0' does not exist and cannot be loaded
The job ham_nvt_1_055_1785_05_0 was saved and received the ID: 261
2020-12-01 07:50:30,046 - pyiron_log - WARNING - Job 'ham_nve_1_06_1785_05_0' does not exist and cannot be loaded
The job ham_nvt_1_06_1785_05_0 was saved and received the ID: 262 The job ham_nve_0_96_1785_05_0 was saved and received the ID: 263 The job ham_nve_0_965_1785_05_0 was saved and received the ID: 264 The job ham_nve_0_97_1785_05_0 was saved and received the ID: 265 The job ham_nve_0_975_1785_05_0 was saved and received the ID: 266 The job ham_nve_0_98_1785_05_0 was saved and received the ID: 267 The job ham_nve_0_985_1785_05_0 was saved and received the ID: 268 The job ham_nve_0_99_1785_05_0 was saved and received the ID: 269 The job ham_nve_0_995_1785_05_0 was saved and received the ID: 270 The job ham_nve_1_0_1785_05_0 was saved and received the ID: 271 The job ham_nve_1_005_1785_05_0 was saved and received the ID: 272 The job ham_nve_1_01_1785_05_0 was saved and received the ID: 273 The job ham_nve_1_015_1785_05_0 was saved and received the ID: 274 The job ham_nve_1_02_1785_05_0 was saved and received the ID: 275 The job ham_nve_1_025_1785_05_0 was saved and received the ID: 276 The job ham_nve_1_03_1785_05_0 was saved and received the ID: 277 The job ham_nve_1_035_1785_05_0 was saved and received the ID: 278 The job ham_nve_1_04_1785_05_0 was saved and received the ID: 279 The job ham_nve_1_045_1785_05_0 was saved and received the ID: 280 The job ham_nve_1_05_1785_05_0 was saved and received the ID: 281 The job ham_nve_1_055_1785_05_0 was saved and received the ID: 282 The job ham_nve_1_06_1785_05_0 was saved and received the ID: 283
1690.0303418641538 1689.1821265315666 1690.0303418641538 1761.0131005221056 1729.163792888002 1792.862408156209 {'timestep': 2, 'fit_range': 0.05, 'nve_run_time_steps': 25000, 'boundary_value': 0.25, 'ratio_boundary': 0.25, 'temperature_next': 1690.0303418641538, 'center': 0.95} The job ham_npt_solid_1690_03 was saved and received the ID: 284 The job ham_npt_liquid_high_2690_0299999999997 was saved and received the ID: 285 The job ham_npt_liquid_low_1690_03 was saved and received the ID: 286
2020-12-01 09:56:25,210 - pyiron_log - WARNING - Job 'ham_nve_0_9_1690_03_0' does not exist and cannot be loaded
The job ham_nvt_0_9_1690_03_0 was saved and received the ID: 287
2020-12-01 09:59:00,974 - pyiron_log - WARNING - Job 'ham_nve_0_905_1690_03_0' does not exist and cannot be loaded
The job ham_nvt_0_905_1690_03_0 was saved and received the ID: 288
2020-12-01 10:01:35,045 - pyiron_log - WARNING - Job 'ham_nve_0_91_1690_03_0' does not exist and cannot be loaded
The job ham_nvt_0_91_1690_03_0 was saved and received the ID: 289
2020-12-01 10:04:06,505 - pyiron_log - WARNING - Job 'ham_nve_0_915_1690_03_0' does not exist and cannot be loaded
The job ham_nvt_0_915_1690_03_0 was saved and received the ID: 290
2020-12-01 10:06:38,050 - pyiron_log - WARNING - Job 'ham_nve_0_92_1690_03_0' does not exist and cannot be loaded
The job ham_nvt_0_92_1690_03_0 was saved and received the ID: 291
2020-12-01 10:09:06,993 - pyiron_log - WARNING - Job 'ham_nve_0_925_1690_03_0' does not exist and cannot be loaded
The job ham_nvt_0_925_1690_03_0 was saved and received the ID: 292
2020-12-01 10:11:33,375 - pyiron_log - WARNING - Job 'ham_nve_0_93_1690_03_0' does not exist and cannot be loaded
The job ham_nvt_0_93_1690_03_0 was saved and received the ID: 293
2020-12-01 10:13:55,553 - pyiron_log - WARNING - Job 'ham_nve_0_935_1690_03_0' does not exist and cannot be loaded
The job ham_nvt_0_935_1690_03_0 was saved and received the ID: 294
2020-12-01 10:16:18,279 - pyiron_log - WARNING - Job 'ham_nve_0_94_1690_03_0' does not exist and cannot be loaded
The job ham_nvt_0_94_1690_03_0 was saved and received the ID: 295
2020-12-01 10:18:37,136 - pyiron_log - WARNING - Job 'ham_nve_0_945_1690_03_0' does not exist and cannot be loaded
The job ham_nvt_0_945_1690_03_0 was saved and received the ID: 296
2020-12-01 10:20:54,281 - pyiron_log - WARNING - Job 'ham_nve_0_95_1690_03_0' does not exist and cannot be loaded
The job ham_nvt_0_95_1690_03_0 was saved and received the ID: 297
2020-12-01 10:23:09,153 - pyiron_log - WARNING - Job 'ham_nve_0_955_1690_03_0' does not exist and cannot be loaded
The job ham_nvt_0_955_1690_03_0 was saved and received the ID: 298
2020-12-01 10:25:21,297 - pyiron_log - WARNING - Job 'ham_nve_0_96_1690_03_0' does not exist and cannot be loaded
The job ham_nvt_0_96_1690_03_0 was saved and received the ID: 299
2020-12-01 10:27:30,994 - pyiron_log - WARNING - Job 'ham_nve_0_965_1690_03_0' does not exist and cannot be loaded
The job ham_nvt_0_965_1690_03_0 was saved and received the ID: 300
2020-12-01 10:29:38,748 - pyiron_log - WARNING - Job 'ham_nve_0_97_1690_03_0' does not exist and cannot be loaded
The job ham_nvt_0_97_1690_03_0 was saved and received the ID: 301
2020-12-01 10:31:43,552 - pyiron_log - WARNING - Job 'ham_nve_0_975_1690_03_0' does not exist and cannot be loaded
The job ham_nvt_0_975_1690_03_0 was saved and received the ID: 302
2020-12-01 10:33:45,912 - pyiron_log - WARNING - Job 'ham_nve_0_98_1690_03_0' does not exist and cannot be loaded
The job ham_nvt_0_98_1690_03_0 was saved and received the ID: 303
2020-12-01 10:35:44,229 - pyiron_log - WARNING - Job 'ham_nve_0_985_1690_03_0' does not exist and cannot be loaded
The job ham_nvt_0_985_1690_03_0 was saved and received the ID: 304
2020-12-01 10:37:40,408 - pyiron_log - WARNING - Job 'ham_nve_0_99_1690_03_0' does not exist and cannot be loaded
The job ham_nvt_0_99_1690_03_0 was saved and received the ID: 305
2020-12-01 10:39:33,844 - pyiron_log - WARNING - Job 'ham_nve_0_995_1690_03_0' does not exist and cannot be loaded
The job ham_nvt_0_995_1690_03_0 was saved and received the ID: 306
2020-12-01 10:41:24,272 - pyiron_log - WARNING - Job 'ham_nve_1_0_1690_03_0' does not exist and cannot be loaded
The job ham_nvt_1_0_1690_03_0 was saved and received the ID: 307 The job ham_nve_0_9_1690_03_0 was saved and received the ID: 308 The job ham_nve_0_905_1690_03_0 was saved and received the ID: 309 The job ham_nve_0_91_1690_03_0 was saved and received the ID: 310 The job ham_nve_0_915_1690_03_0 was saved and received the ID: 311 The job ham_nve_0_92_1690_03_0 was saved and received the ID: 312 The job ham_nve_0_925_1690_03_0 was saved and received the ID: 313 The job ham_nve_0_93_1690_03_0 was saved and received the ID: 314 The job ham_nve_0_935_1690_03_0 was saved and received the ID: 315 The job ham_nve_0_94_1690_03_0 was saved and received the ID: 316 The job ham_nve_0_945_1690_03_0 was saved and received the ID: 317 The job ham_nve_0_95_1690_03_0 was saved and received the ID: 318 The job ham_nve_0_955_1690_03_0 was saved and received the ID: 319 The job ham_nve_0_96_1690_03_0 was saved and received the ID: 320 The job ham_nve_0_965_1690_03_0 was saved and received the ID: 321 The job ham_nve_0_97_1690_03_0 was saved and received the ID: 322 The job ham_nve_0_975_1690_03_0 was saved and received the ID: 323 The job ham_nve_0_98_1690_03_0 was saved and received the ID: 324 The job ham_nve_0_985_1690_03_0 was saved and received the ID: 325 The job ham_nve_0_99_1690_03_0 was saved and received the ID: 326 The job ham_nve_0_995_1690_03_0 was saved and received the ID: 327 The job ham_nve_1_0_1690_03_0 was saved and received the ID: 328
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
No handles with labels found to put in legend.
1671.504843569491 1671.4766102230356 1671.504843569491 1677.8900442609145 1645.2671663188785 1710.5129222029504 {'timestep': 2, 'fit_range': 0.01, 'nve_run_time_steps': 20000, 'boundary_value': 0.25, 'ratio_boundary': 0.25, 'temperature_next': 1671.504843569491, 'center': 0.97} The job ham_npt_solid_1671_5 was saved and received the ID: 329 The job ham_npt_liquid_high_2671_5 was saved and received the ID: 330 The job ham_npt_liquid_low_1671_5 was saved and received the ID: 331
2020-12-01 13:03:04,631 - pyiron_log - WARNING - Job 'ham_nve_0_96_1671_5_1' does not exist and cannot be loaded
The job ham_nvt_0_96_1671_5_1 was saved and received the ID: 332
2020-12-01 13:05:15,107 - pyiron_log - WARNING - Job 'ham_nve_0_961_1671_5_1' does not exist and cannot be loaded
The job ham_nvt_0_961_1671_5_1 was saved and received the ID: 333
2020-12-01 13:07:24,969 - pyiron_log - WARNING - Job 'ham_nve_0_962_1671_5_1' does not exist and cannot be loaded
The job ham_nvt_0_962_1671_5_1 was saved and received the ID: 334
2020-12-01 13:09:34,081 - pyiron_log - WARNING - Job 'ham_nve_0_963_1671_5_1' does not exist and cannot be loaded
The job ham_nvt_0_963_1671_5_1 was saved and received the ID: 335
2020-12-01 13:11:43,078 - pyiron_log - WARNING - Job 'ham_nve_0_964_1671_5_1' does not exist and cannot be loaded
The job ham_nvt_0_964_1671_5_1 was saved and received the ID: 336
2020-12-01 13:13:51,072 - pyiron_log - WARNING - Job 'ham_nve_0_965_1671_5_1' does not exist and cannot be loaded
The job ham_nvt_0_965_1671_5_1 was saved and received the ID: 337
2020-12-01 13:15:58,234 - pyiron_log - WARNING - Job 'ham_nve_0_966_1671_5_1' does not exist and cannot be loaded
The job ham_nvt_0_966_1671_5_1 was saved and received the ID: 338
2020-12-01 13:18:05,331 - pyiron_log - WARNING - Job 'ham_nve_0_967_1671_5_1' does not exist and cannot be loaded
The job ham_nvt_0_967_1671_5_1 was saved and received the ID: 339
2020-12-01 13:20:11,984 - pyiron_log - WARNING - Job 'ham_nve_0_968_1671_5_1' does not exist and cannot be loaded
The job ham_nvt_0_968_1671_5_1 was saved and received the ID: 340
2020-12-01 13:22:16,080 - pyiron_log - WARNING - Job 'ham_nve_0_969_1671_5_1' does not exist and cannot be loaded
The job ham_nvt_0_969_1671_5_1 was saved and received the ID: 341
2020-12-01 13:24:21,643 - pyiron_log - WARNING - Job 'ham_nve_0_97_1671_5_1' does not exist and cannot be loaded
The job ham_nvt_0_97_1671_5_1 was saved and received the ID: 342
2020-12-01 13:26:25,822 - pyiron_log - WARNING - Job 'ham_nve_0_971_1671_5_1' does not exist and cannot be loaded
The job ham_nvt_0_971_1671_5_1 was saved and received the ID: 343
2020-12-01 13:28:30,509 - pyiron_log - WARNING - Job 'ham_nve_0_972_1671_5_1' does not exist and cannot be loaded
The job ham_nvt_0_972_1671_5_1 was saved and received the ID: 344
2020-12-01 13:30:34,728 - pyiron_log - WARNING - Job 'ham_nve_0_973_1671_5_1' does not exist and cannot be loaded
The job ham_nvt_0_973_1671_5_1 was saved and received the ID: 345
2020-12-01 13:32:37,668 - pyiron_log - WARNING - Job 'ham_nve_0_974_1671_5_1' does not exist and cannot be loaded
The job ham_nvt_0_974_1671_5_1 was saved and received the ID: 346
2020-12-01 13:34:40,177 - pyiron_log - WARNING - Job 'ham_nve_0_975_1671_5_1' does not exist and cannot be loaded
The job ham_nvt_0_975_1671_5_1 was saved and received the ID: 347
2020-12-01 13:36:43,017 - pyiron_log - WARNING - Job 'ham_nve_0_976_1671_5_1' does not exist and cannot be loaded
The job ham_nvt_0_976_1671_5_1 was saved and received the ID: 348
2020-12-01 13:38:44,446 - pyiron_log - WARNING - Job 'ham_nve_0_977_1671_5_1' does not exist and cannot be loaded
The job ham_nvt_0_977_1671_5_1 was saved and received the ID: 349
2020-12-01 13:40:46,134 - pyiron_log - WARNING - Job 'ham_nve_0_978_1671_5_1' does not exist and cannot be loaded
The job ham_nvt_0_978_1671_5_1 was saved and received the ID: 350
2020-12-01 13:42:46,696 - pyiron_log - WARNING - Job 'ham_nve_0_979_1671_5_1' does not exist and cannot be loaded
The job ham_nvt_0_979_1671_5_1 was saved and received the ID: 351
2020-12-01 13:44:46,959 - pyiron_log - WARNING - Job 'ham_nve_0_98_1671_5_1' does not exist and cannot be loaded
The job ham_nvt_0_98_1671_5_1 was saved and received the ID: 352 The job ham_nve_0_96_1671_5_1 was saved and received the ID: 353 The job ham_nve_0_961_1671_5_1 was saved and received the ID: 354 The job ham_nve_0_962_1671_5_1 was saved and received the ID: 355 The job ham_nve_0_963_1671_5_1 was saved and received the ID: 356 The job ham_nve_0_964_1671_5_1 was saved and received the ID: 357 The job ham_nve_0_965_1671_5_1 was saved and received the ID: 358 The job ham_nve_0_966_1671_5_1 was saved and received the ID: 359 The job ham_nve_0_967_1671_5_1 was saved and received the ID: 360 The job ham_nve_0_968_1671_5_1 was saved and received the ID: 361 The job ham_nve_0_969_1671_5_1 was saved and received the ID: 362 The job ham_nve_0_97_1671_5_1 was saved and received the ID: 363 The job ham_nve_0_971_1671_5_1 was saved and received the ID: 364 The job ham_nve_0_972_1671_5_1 was saved and received the ID: 365 The job ham_nve_0_973_1671_5_1 was saved and received the ID: 366 The job ham_nve_0_974_1671_5_1 was saved and received the ID: 367 The job ham_nve_0_975_1671_5_1 was saved and received the ID: 368 The job ham_nve_0_976_1671_5_1 was saved and received the ID: 369 The job ham_nve_0_977_1671_5_1 was saved and received the ID: 370 The job ham_nve_0_978_1671_5_1 was saved and received the ID: 371 The job ham_nve_0_979_1671_5_1 was saved and received the ID: 372 The job ham_nve_0_98_1671_5_1 was saved and received the ID: 373
1671.425886176618 1671.3792065025261 1671.425886176618 1672.0488039173392 1657.5477026342335 1686.5499052004452 {'timestep': 1, 'fit_range': 0.01, 'nve_run_time_steps': 50000, 'boundary_value': 0.25, 'ratio_boundary': 0.25, 'temperature_next': 1671.425886176618, 'center': 0.97}
if not os.path.exists(output_file):
with open(output_file, 'w') as f:
json.dump(step_dict, f)
step_dict
{0: {'temperature_next': 3023}, 1: {'timestep': 2, 'fit_range': 0.05, 'nve_run_time_steps': 25000, 'boundary_value': 0.25, 'ratio_boundary': 0.25, 'temperature_next': 2720.7000000000003, 'center': 1.0}, 2: {'timestep': 2, 'fit_range': 0.05, 'nve_run_time_steps': 25000, 'boundary_value': 0.25, 'ratio_boundary': 0.25, 'temperature_next': 2448.63, 'center': 1.0}, 3: {'timestep': 2, 'fit_range': 0.05, 'nve_run_time_steps': 25000, 'boundary_value': 0.25, 'ratio_boundary': 0.25, 'temperature_next': 2203.7670000000003, 'center': 1.0}, 4: {'timestep': 2, 'fit_range': 0.05, 'nve_run_time_steps': 25000, 'boundary_value': 0.25, 'ratio_boundary': 0.25, 'temperature_next': 1983.393, 'center': 1.0}, 5: {'timestep': 2, 'fit_range': 0.05, 'nve_run_time_steps': 25000, 'boundary_value': 0.25, 'ratio_boundary': 0.25, 'temperature_next': 1785.0510000000002, 'center': 1.01}, 6: {'timestep': 2, 'fit_range': 0.05, 'nve_run_time_steps': 25000, 'boundary_value': 0.25, 'ratio_boundary': 0.25, 'temperature_next': 1690.0303418641538, 'center': 0.95}, 7: {'timestep': 2, 'fit_range': 0.01, 'nve_run_time_steps': 20000, 'boundary_value': 0.25, 'ratio_boundary': 0.25, 'temperature_next': 1671.504843569491, 'center': 0.97}, 8: {'timestep': 1, 'fit_range': 0.01, 'nve_run_time_steps': 50000, 'boundary_value': 0.25, 'ratio_boundary': 0.25, 'temperature_next': 1671.425886176618, 'center': 0.97}}
#plot the convergence of loop calculations
first_key = list(step_dict.keys())[-1]
second_key = 'temperature_next'
allt = [step_dict[key][second_key] for key in list(step_dict.keys())]
plt.plot(np.arange(1, len(allt)), allt[0:-1], 'ro-', label=r"$T^e$")
plt.plot(np.arange(1, len(allt)), allt[1:], 'bo-', label=r"$T^p$")
plt.legend(fontsize=14)
plt.tick_params(axis='both', labelsize=14)
plt.xlabel('Number of loops', fontsize=14)
plt.ylabel('Temperature (K)', fontsize=14)
plt.show()
df = pr.job_table()
df
id | status | chemicalformula | job | subjob | projectpath | project | timestart | timestop | totalcputime | computer | hamilton | hamversion | parentid | masterid | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0 | 1 | finished | Si4096 | minimize_pos | /minimize_pos | /scratch/janssen/pyiron_meltingpoint/ | melting/ | 2020-11-30 16:00:24.250393 | 2020-11-30 16:00:25.044963 | 0.0 | pyiron@cmpc05#8 | Lammps | 0.1 | NaN | None |
1 | 2 | finished | Si4096 | minimize_vol | /minimize_vol | /scratch/janssen/pyiron_meltingpoint/ | melting/ | 2020-11-30 16:00:26.383604 | 2020-11-30 16:00:27.135256 | 0.0 | pyiron@cmpc05#8 | Lammps | 0.1 | NaN | None |
2 | 3 | finished | Si4096 | temp_heating_1000 | /temp_heating_1000 | /scratch/janssen/pyiron_meltingpoint/ | melting/ | 2020-11-30 16:00:31.075160 | 2020-11-30 16:00:35.252920 | 4.0 | pyiron@cmpc05#8 | Lammps | 0.1 | NaN | None |
3 | 4 | finished | Si4096 | temp_heating_2000 | /temp_heating_2000 | /scratch/janssen/pyiron_meltingpoint/ | melting/ | 2020-11-30 16:00:38.049877 | 2020-11-30 16:00:42.336678 | 4.0 | pyiron@cmpc05#8 | Lammps | 0.1 | NaN | None |
4 | 5 | finished | Si4096 | temp_heating_3000 | /temp_heating_3000 | /scratch/janssen/pyiron_meltingpoint/ | melting/ | 2020-11-30 16:00:44.916369 | 2020-11-30 16:00:49.519669 | 4.0 | pyiron@cmpc05#8 | Lammps | 0.1 | NaN | None |
... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... |
368 | 369 | finished | Si8192 | ham_nve_0_976_1671_5_1 | /ham_nve_0_976_1671_5_1 | /scratch/janssen/pyiron_meltingpoint/ | melting/ | 2020-12-01 14:53:24.172836 | 2020-12-01 14:57:20.305620 | 236.0 | pyiron@cmpc05#8 | Lammps | 0.1 | 348.0 | None |
369 | 370 | finished | Si8192 | ham_nve_0_977_1671_5_1 | /ham_nve_0_977_1671_5_1 | /scratch/janssen/pyiron_meltingpoint/ | melting/ | 2020-12-01 14:57:23.467289 | 2020-12-01 15:01:18.793262 | 235.0 | pyiron@cmpc05#8 | Lammps | 0.1 | 349.0 | None |
370 | 371 | finished | Si8192 | ham_nve_0_978_1671_5_1 | /ham_nve_0_978_1671_5_1 | /scratch/janssen/pyiron_meltingpoint/ | melting/ | 2020-12-01 15:01:21.834280 | 2020-12-01 15:05:12.166577 | 230.0 | pyiron@cmpc05#8 | Lammps | 0.1 | 350.0 | None |
371 | 372 | finished | Si8192 | ham_nve_0_979_1671_5_1 | /ham_nve_0_979_1671_5_1 | /scratch/janssen/pyiron_meltingpoint/ | melting/ | 2020-12-01 15:05:15.240650 | 2020-12-01 15:09:07.446172 | 232.0 | pyiron@cmpc05#8 | Lammps | 0.1 | 351.0 | None |
372 | 373 | finished | Si8192 | ham_nve_0_98_1671_5_1 | /ham_nve_0_98_1671_5_1 | /scratch/janssen/pyiron_meltingpoint/ | melting/ | 2020-12-01 15:09:10.441013 | 2020-12-01 15:12:58.965800 | 228.0 | pyiron@cmpc05#8 | Lammps | 0.1 | 352.0 | None |
373 rows × 15 columns