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Job eaa86b75-db46-4358-969c-b3871a0b2556

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 14:20:11
Updated
20261015 16:32:57

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]
17.4593 ± 0.137 18.7153 ± 0.182 1.25592 ± 0.2
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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
   0.0000000000000000        0.0000000000000000       -14.279774999999999     
  -6.2172489379008766E-015   13.991261999999999       -2.0000000002795559E-006
   14.839974000000002        0.0000000000000000       -2.9999999995311555E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.280    13.991    14.840    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
  -1.4156853898824726E-008   0.0000000000000000        6.7385562804894397E-002
  -1.0010407154720620E-008   7.1473180903909889E-002   2.9943890606764600E-017
  -7.0029114604396786E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:  180 total:  180
POSCAR_STRCT atoms = 180
Accepted radius = 14 with 180 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/eaa86b75-db46-4358-969c-b3871a0b2556/Al/Dir_lammps
['Al']
elements: ['Al']
counts: [180]
solid atom IDs: 1:180
liquid atom IDs: 181:360
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 = 37684.4824
Pressure trial 2: scale=1.01
Pressure = 19228.47481
Pressure trial 3: scale=1.02
Pressure = 546.08328
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 = 29100.3835
Pressure trial 2: scale=1.03
Pressure = 18429.2391
Pressure trial 3: scale=1.04
Pressure = 1120.169639
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 3501.4505320407238
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 = 16953.21403
Pressure trial 2: scale=1.03
Pressure = 881.318878
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 3480.3954068214393
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 = 5237.867145
Pressure trial 2: scale=1.04
Pressure = -4762.17601
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 3491.2273237030131
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=3100
Pressure trial 1: scale=1.03
Pressure = 2799.647524
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=3200
Pressure trial 1: scale=1.03
Pressure = 2880.64157
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=3300
Pressure trial 1: scale=1.03
Pressure = 1631.495158
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=3100
Pressure trial 1: scale=1.04
Pressure = -3766.16468
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=3200
Pressure trial 1: scale=1.04
Pressure = -12744.55958
Pressure trial 2: scale=1.0350000000000001
Pressure = -6573.75867
Pressure trial 3: scale=1.0300000000000002
Pressure = 749.321349
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=3300
Pressure trial 1: scale=1.0300000000000002
Pressure = 904.472614
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: 811.72614406853529 34.189481758992962
500 1 0 1
750 4 0 4
875 0 4 4
1000 0 1 1
 current fit
           1   811.72614406853529        34.189481758992962     
 possibilities:
 current fit
           0   811.72614406853529        34.189481758992962     
 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  -3.472080         0.127759          991.141535  19.487077            -3240.340640  0.00000234    up          9.05839909e-05      P1 (1)  liquid  liquid      liquid       8.21301403e-05   9.90378415e-05    Both original halves agree  13100         RESOLVED   
500/1   -3.667064         0.063722          494.344870  17.062312            -525.657078   -0.00000514   down        0.00000000e+00              solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  13100         RESOLVED   
750/1   -3.622223         0.097657          757.613674  17.511038            -1724.664912  -0.00001048   down        0.00000000e+00              solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  13100         RESOLVED   
750/2   -3.632828         0.097107          753.347924  17.138511            9936.127760   -0.00001199   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  13200         RESOLVED   
750/3   -3.623656         0.096455          748.289384  17.561832            -4579.440580  -0.00000442   down        2.97473289e-08      P1 (1)  solid   solid       solid        6.07301166e-09   5.34216462e-08    Both original halves agree  23300         RESOLVED   
750/4   -3.621751         0.096839          751.263278  17.311513            7518.751145   -0.00000955   down        6.07376247e-07      P1 (1)  solid   solid       solid        3.59451417e-07   8.55301076e-07    Both original halves agree  13400         RESOLVED   
875/1   -3.509085         0.112711          874.401640  18.813823            2763.544356   0.00000196    up          3.95943095e-05      P1 (1)  liquid  liquid      liquid       4.61594500e-05   3.30291690e-05    Both original halves agree  13100         RESOLVED   
875/2   -3.503212         0.112554          873.177389  18.969185            -540.495189   0.00000114    up          3.45447430e-05      P1 (1)  liquid  liquid      liquid       3.46279678e-05   3.44615182e-05    Both original halves agree  13200         RESOLVED   
875/3   -3.501107         0.112405          872.027666  18.987238            -140.104534   0.00000266    up          4.76939286e-05      P1 (1)  liquid  liquid      liquid       5.42271817e-05   4.11606754e-05    Both original halves agree  23300         RESOLVED   
875/4   -3.497970         0.112272          870.990893  19.128336            -2961.089860  0.00000286    up          4.95571219e-05      P1 (1)  liquid  liquid      liquid       5.28939673e-05   4.62202764e-05    Both original halves agree  23400         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/eaa86b75-db46-4358-969c-b3871a0b2556/Al/Dir_lammps/cost_table.out
Collected 28 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 10
Total log files (incl. subruns)  = 28
Total wall time                 = 2:28:06
Total seconds                  = 8886
Total GPU hours                = 2.47
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 1
MT_LMP = 811.7261440685353
STD_LMP = 34.18948175899296
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.62968333
  PBE_energy_eV_per_atom = -3.62957096
  N_solid_PBE = 1
  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 = 1
MT_LMP = 811.7261440685353
STD_LMP = 34.18948175899296
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.62968333
  R2SCAN_energy_eV_per_atom = -6.59148033
  N_solid_R2SCAN = 1
  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.