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Job c8debff6-5395-44a8-9436-12708f460bef

Job Information

Name
Al
MLP
MatterSim-v1.0.0-5M
Space group
C2/m (12)
Materials Project
Al
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-4101537
Created
20261014 14:20:38
Updated
20261015 15:11:35

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]
17.7414 ± 0.052 18.8977 ± 0.116 1.15627 ± 0.0956
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 = 20
*** Generate a supercell from the current unitcell ***
The supercell is:
  -6.2172489379008766E-015   13.991261999999999       -14.279776999999997     
  -6.2172489379008766E-015   13.991261999999999        14.279772999999999     
   19.786632000000001        0.0000000000000000       -3.9999999987827550E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    19.992    19.992    19.787    90.000    90.000    91.169
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
  -7.0784269483645467E-009   7.0784269483645467E-009   5.0539172103670794E-002
   3.5736585446751373E-002   3.5736595457158522E-002   2.2457917955073452E-017
  -3.5014557302198393E-002   3.5014557302198393E-002   0.0000000000000000     
In SUPER-cell, number of atoms:  468 total:  468
POSCAR_STRCT atoms = 468
Accepted radius = 20 with 468 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/c8debff6-5395-44a8-9436-12708f460bef/Al/Dir_lammps
['Al']
elements: ['Al']
counts: [468]
solid atom IDs: 1:468
liquid atom IDs: 469:936
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 = 25601.5476
Pressure trial 2: scale=1.01
Pressure = 7256.051904
Pressure trial 3: scale=1.02
Pressure = -6780.98173
Pressure trial 4: scale=1.0150000000000001
Pressure = -815.6709
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=1.0150000000000001
Pressure = 26841.1412
Pressure trial 2: scale=1.0250000000000001
Pressure = 9972.79264
Pressure trial 3: scale=1.0350000000000001
Pressure = -1204.439309
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 3488.0275012558609
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=1.0150000000000001
Pressure = 14275.48869
Pressure trial 2: scale=1.0250000000000001
Pressure = -1417.305554
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 3479.7910434557898
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=1000
Pressure trial 1: scale=1.0250000000000001
Pressure = -2143.884246
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 3481.7346701693868
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=1.0250000000000001
Pressure = -8197.18974
Pressure trial 2: scale=1.0200000000000002
Pressure = -2018.941719
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=1.0200000000000002
Pressure = -1519.854928
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=1.0200000000000002
Pressure = -2069.87762
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=1.0250000000000001
Pressure = -2684.601636
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=1.0250000000000001
Pressure = -2869.564687
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=1.0250000000000001
Pressure = -1918.416979
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: 811.76387369998758 34.109167440517425
500 1 0 1
750 4 0 4
875 0 4 4
1000 0 1 1
 current fit
           1   811.76387369998758        34.109167440517425     
 possibilities:
 current fit
           0   811.76387369998758        34.109167440517425     
 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  -3.478674         0.128184          992.737256  19.287519            -235.661667   0.00000262    up          5.82733451e-05      P1 (1)  liquid  liquid      liquid       5.00050467e-05   6.65416434e-05    Both original halves agree  13100         RESOLVED   
500/1   -3.651857         0.064305          498.017525  17.281574            -625.649418   -0.00000485   down        1.06844674e-07              solid   solid       solid        0.00000000e+00   2.74787886e-07    Both original halves agree  13100         RESOLVED   
750/1   -3.610576         0.097046          751.587122  17.629794            704.457309    -0.00000240   down        1.20883653e-06      P1 (1)  solid   solid       solid        0.00000000e+00   2.46222332e-06    Both original halves agree  23100         RESOLVED   
750/2   -3.609679         0.097211          752.864955  17.647942            607.112421    -0.00000065   down        1.22337177e-06      P1 (1)  solid   solid       solid        0.00000000e+00   2.45552262e-06    Both original halves agree  31200         RESOLVED   
750/3   -3.610731         0.097214          752.887281  17.646227            189.689216    -0.00000145   down        3.11445911e-07      P1 (1)  solid   solid       solid        0.00000000e+00   6.77479135e-07    Both original halves agree  21300         RESOLVED   
750/4   -3.610158         0.096956          750.884008  17.677257            -772.169139   -0.00000171   down        1.44932481e-06      P1 (1)  solid   solid       solid        0.00000000e+00   2.92487199e-06    Both original halves agree  21400         RESOLVED   
875/1   -3.505698         0.112186          868.835802  18.880205            1263.902692   0.00000077    up          3.11673535e-05      P1 (1)  liquid  liquid      liquid       1.85987370e-05   4.37359701e-05    Both original halves agree  41100         RESOLVED   
875/2   -3.498221         0.113380          878.087605  19.095474            -1920.875172  0.00000213    up          5.09244357e-05      P1 (1)  liquid  liquid      liquid       5.36225704e-05   4.82263010e-05    Both original halves agree  31200         RESOLVED   
875/3   -3.499826         0.112873          874.154398  19.043469            -1624.240978  0.00000084    up          4.74042820e-05      P1 (1)  liquid  liquid      liquid       4.12434554e-05   5.35651085e-05    Both original halves agree  61300         RESOLVED   
875/4   -3.498669         0.112386          870.383820  19.095395            -2496.302865  0.00000122    up          3.99862718e-05      P1 (1)  liquid  liquid      liquid       3.22030213e-05   4.77695223e-05    Both original halves agree  41400         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/c8debff6-5395-44a8-9436-12708f460bef/Al/Dir_lammps/cost_table.out
Collected 27 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 10
Total log files (incl. subruns)  = 27
Total wall time                 = 7:19:11
Total seconds                  = 26351
Total GPU hours                = 7.32
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = Unknown
N rows with PBE energy = 0
MT_LMP = 811.7638736999876
STD_LMP = 34.109167440517425
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 = 811.7638736999876
STD_LMP = 34.109167440517425
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.