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Job f64a9228-e7dd-4835-a5a4-bea1ffcc0863

Job Information

Name
Al
MLP
MatterSim-v1.0.0-5M
Space group
Fm-3m (225)
Materials Project
Al
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-4101537
Created
20261014 14:20:25
Updated
20261015 15:12:18

Melting Temperature

uMLIP: 812 +/- 35 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit

Melting Thermodynamics

Method / sample set ΔH ΔS estimate
uMLIP (PBE sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
PBE
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
uMLIP (R2SCAN sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
R2SCAN
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)

ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.

ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.

Reported heat-capacity estimates

Sample set Cp,solid Cp,liquid
uMLIP (PBE sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)
uMLIP (R2SCAN sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)

Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.

uMLIP volumes at melting

Vsolid [ų/atom] Vliquid [ų/atom] ΔV [ų/atom]
17.6158 ± 0.121 18.5944 ± 0.254 0.978565 ± 0.247
SLUSCHI Output
Download SLUSCHI.out 
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 17
*** Generate a supercell from the current unitcell ***
The supercell is:
   3.2977719999999993        2.3318770000000000        17.135728999999998     
  -9.8933159999999951       -13.991261999999999        2.8559589999999986     
   14.015531000000005       -9.3275079999999999       -1.4279789999999997     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    17.605    17.372    16.896    92.389    90.000    93.058
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
   9.0421635048531599E-003  -3.0355794175281614E-002   4.7794232139135702E-002
   5.0236820526766961E-003  -4.7496552963069857E-002  -3.4709021398090859E-002
   5.5933797607345667E-002   1.2305435473616047E-002  -4.4747038085876526E-003
In SUPER-cell, number of atoms:  313 total:  313
POSCAR_STRCT atoms = 313
Accepted radius = 17 with 313 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/f64a9228-e7dd-4835-a5a4-bea1ffcc0863/Al/Dir_lammps
['Al']
elements: ['Al']
counts: [313]
solid atom IDs: 1:313
liquid atom IDs: 314:626
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/1, step_param=3000
Pressure trial 1: scale=1.0
Pressure = 38265.179
Pressure trial 2: scale=1.01
Pressure = 18181.46817
Pressure trial 3: scale=1.02
Pressure = 1987.44121
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/1, step_param=3000
Pressure trial 1: scale=1.02
Pressure = 31393.8699
Pressure trial 2: scale=1.03
Pressure = 13032.42935
Pressure trial 3: scale=1.04
Pressure = 3395.883104
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 1000 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 2 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 511.99808600000000 3504.2763597926846
500 1 0 1
1000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/1, step_param=3000
Pressure trial 1: scale=1.02
Pressure = 15574.59956
Pressure trial 2: scale=1.03
Pressure = 2788.320531
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 3 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 762.45089599999994 3482.9154358971209
500 1 0 1
750 1 0 1
1000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/1, step_param=3000
Pressure trial 1: scale=1.03
Pressure = 8989.98077
Pressure trial 2: scale=1.04
Pressure = -4028.65479
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'liquid': 2, 'solid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 762.45089599999994 3490.8417145196131
500 1 0 1
750 1 0 1
875 0 1 1
1000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
750, 750, 4
Adaptive temp step = 100
750 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/2, step_param=1100
Pressure trial 1: scale=1.03
Pressure = -7843.37896
Pressure trial 2: scale=1.0250000000000001
Pressure = -443.259859
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/3, step_param=1200
Pressure trial 1: scale=1.0250000000000001
Pressure = -607.856418
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/4, step_param=1300
Pressure trial 1: scale=1.0250000000000001
Pressure = 522.867163
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
875, 875, 4
Adaptive temp step = 100
875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/2, step_param=1100
Pressure trial 1: scale=1.04
Pressure = -12761.89279
Pressure trial 2: scale=1.0350000000000001
Pressure = -6941.257451
Pressure trial 3: scale=1.0300000000000002
Pressure = -24.805032
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/3, step_param=1200
Pressure trial 1: scale=1.0300000000000002
Pressure = -2196.967642
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/4, step_param=1300
Pressure trial 1: scale=1.0300000000000002
Pressure = 157.283585
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 10 trajectories
Wrote phase_pred.csv: {'liquid': 5, 'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 811.61717479273329 34.031716046402060
500 1 0 1
750 4 0 4
875 0 4 4
1000 0 1 1
 current fit
           1   811.61717479273329        34.031716046402060     
 possibilities:
 current fit
           0   811.61717479273329        34.031716046402060     
 possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder  poteng [eV/atom]  kineng [eV/atom]  temp [K]    volume [Ang^3/atom]  press [bar]   energy_slope  energy_dir  diffusion [cm^2/s]  spg     phase   left_phase  right_phase  left_D [cm^2/s]  right_D [cm^2/s]  phase_reason                last_md_step  phase_check
1000/1  -3.473584         0.128110          992.686360  19.449503            -2686.969754  0.00000332    up          8.21106347e-05      P1 (1)  liquid  liquid      liquid       7.10105321e-05   9.32107372e-05    Both original halves agree  13100         RESOLVED   
500/1   -3.662778         0.064526          499.994927  17.069258            1313.075515   -0.00000576   down        7.45843036e-08      P1 (1)  solid   solid       solid        0.00000000e+00   3.36111661e-07    Both original halves agree  13100         RESOLVED   
750/1   -3.609745         0.096058          744.322538  17.550029            1295.926425   -0.00000264   down        5.62448384e-07      P1 (1)  solid   solid       solid        1.62518019e-07   9.62378749e-07    Both original halves agree  23100         RESOLVED   
750/2   -3.620010         0.097596          756.245410  17.492944            365.742546    -0.00000932   down        1.41014891e-08      P1 (1)  solid   solid       solid        2.38782395e-07   0.00000000e+00    Both original halves agree  11200         RESOLVED   
750/3   -3.629735         0.097921          758.763221  17.305390            4145.846665   -0.00000915   down        1.18169791e-08      P1 (1)  solid   solid       solid        0.00000000e+00   1.07316447e-07    Both original halves agree  11300         RESOLVED   
750/4   -3.616245         0.098468          763.001321  17.682553            -6214.680830  -0.00000885   down        1.12643147e-07      P1 (1)  solid   solid       solid        1.76694913e-07   4.85913813e-08    Both original halves agree  11400         RESOLVED   
875/1   -3.522123         0.112620          872.656723  18.572383            4318.464930   0.00000058    up          2.62139281e-05      P1 (1)  liquid  liquid      liquid       1.13347284e-05   4.10931278e-05    Both original halves agree  23100         RESOLVED   
875/2   -3.498724         0.112386          870.844757  19.094895            -2528.737910  0.00000183    up          5.87573144e-05      P1 (1)  liquid  liquid      liquid       5.56169094e-05   6.18977194e-05    Both original halves agree  31200         RESOLVED   
875/3   -3.505283         0.112589          872.417368  18.894169            1574.900461   0.00000197    up          4.07316297e-05      P1 (1)  liquid  liquid      liquid       3.83837732e-05   4.30794862e-05    Both original halves agree  21300         RESOLVED   
875/4   -3.502418         0.111659          865.212749  18.966879            -201.439645   0.00000309    up          4.88638760e-05      P1 (1)  liquid  liquid      liquid       4.34342274e-05   5.42935246e-05    Both original halves agree  21400         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 10 trajectories
Wrote phase_pred.csv: {'liquid': 5, 'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /projects/bhin/hqj/sluschi_auto/f64a9228-e7dd-4835-a5a4-bea1ffcc0863/Al/Dir_lammps/cost_table.out
Collected 29 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 10
Total log files (incl. subruns)  = 29
Total wall time                 = 3:51:20
Total seconds                  = 13880
Total GPU hours                = 3.86
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = Unknown
N rows with PBE energy = 0
MT_LMP = 811.6171747927333
STD_LMP = 34.03171604640206
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_solid_PBE = 0
  SEM_lammps_solid_PBE = N/A
  SEM_PBE_solid = N/A
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_liquid_PBE = 0
  SEM_lammps_liquid_PBE = N/A
  SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 811.6171747927333
STD_LMP = 34.03171604640206
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_solid_R2SCAN = 0
  SEM_lammps_solid_R2SCAN = N/A
  SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_liquid_R2SCAN = 0
  SEM_lammps_liquid_R2SCAN = N/A
  SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
Submitted POSCAR 
Al1
1.0
   2.4733290000000001    0.0000000000000000    1.4279770000000001
   0.8244429999999990    2.3318770000000000    1.4279770000000001
   0.0000000000000000    0.0000000000000000    2.8559549999999998
Al
1
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Al

Returned Output Files

No output files have been received yet.