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Job 22f3dcf4-293a-496e-9d91-db156ca1235a

Job Information

Name
Cu
MLP
Allegro-OAM-L
Space group
Fm-3m (225)
Materials Project
Cu
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-3966059
Created
20261002 18:20:55
Updated
20261015 15:09:12

Melting Temperature

uMLIP: 1312 +/- 34 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]
12.877 ± 0.0728 13.7598 ± 0.101 0.88279 ± 0.104
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 = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
   4.3814397400000002        0.0000000000000000       -10.118499790000001     
   9.4931187700000006       -4.1308621199999997        3.7944374399999998     
  -3.6512014500000003       -10.327155299999999       -1.2648124999999997     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.026    11.026    11.026    88.492    91.508    88.492
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
   3.3162420292430300E-002   7.8029223686747626E-002  -3.1211689474699052E-002
  -1.3793796736934860E-003  -3.1725625182295970E-002  -8.4141836881366117E-002
  -8.4469127992753884E-002   3.3787651197101552E-002  -1.3515060478840622E-002
In SUPER-cell, number of atoms:  117 total:  117
POSCAR_STRCT atoms = 117
Accepted radius = 11 with 117 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/22f3dcf4-293a-496e-9d91-db156ca1235a/Cu/Dir_lammps
['Cu']
elements: ['Cu']
counts: [117]
solid atom IDs: 1:117
liquid atom IDs: 118:234
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=1000
Pressure trial 1: scale=1.0
Pressure = 33404.4749
Pressure trial 2: scale=1.01
Pressure = 286.22599
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=1000
Pressure trial 1: scale=1.01
Pressure = 59372.0063
Pressure trial 2: scale=1.02
Pressure = 30594.7574
Pressure trial 3: scale=1.03
Pressure = 3426.234013
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.03
Pressure = 33536.643
Pressure trial 2: scale=1.04
Pressure = 11654.8096
Pressure trial 3: scale=1.05
Pressure = -7559.497813
Pressure trial 4: scale=1.0450000000000002
Pressure = 2294.162346
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 1500 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 3 trajectories
Wrote phase_pred.csv: {'solid': 2, 'liquid': 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: 1017.1957800000000 5203.6363755839657
500 1 0 1
1000 1 0 1
1500 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/1, step_param=1000
Pressure trial 1: scale=1.03
Pressure = 19117.63244
Pressure trial 2: scale=1.04
Pressure = -5944.846896
Pressure trial 3: scale=1.0350000000000001
Pressure = 5041.9254
Pressure trial 4: scale=1.0375
Pressure = -975.309418
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1250 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 3, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1275.4312499999999 4943.9584439788832
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/1, step_param=1000
Pressure trial 1: scale=1.0375
Pressure = 4631.74413
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1375 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 3, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1274.8314000000003 4954.2139588999717
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 0 1 1
1500 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/2, step_param=1100
Pressure trial 1: scale=1.0375
Pressure = 767.51278
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1250 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/3, step_param=1200
Pressure trial 1: scale=1.0375
Pressure = 1502.496802
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1250 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/4, step_param=1300
Pressure trial 1: scale=1.0375
Pressure = 498.87206
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1250 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1375, 1375, 4
Adaptive temp step = 100
1375 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/2, step_param=1100
Pressure trial 1: scale=1.0375
Pressure = 7741.687217
Pressure trial 2: scale=1.0475
Pressure = -15582.85484
Pressure trial 3: scale=1.0425000000000002
Pressure = -3153.958148
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1375 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/3, step_param=1200
Pressure trial 1: scale=1.0425000000000002
Pressure = -1877.877071
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1375 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/4, step_param=1300
Pressure trial 1: scale=1.0425000000000002
Pressure = 110.8393
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1375 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 11 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1312.0802571462568 33.608716261021982
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 0 4 4
1500 0 1 1
 current fit
           1   1312.0802571462568        33.608716261021982     
 possibilities:
 current fit
           0   1312.0802571462568        33.608716261021982     
 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  -3.957868         0.128541          998.707414   12.499369            15699.775185  -0.00000807   down        1.31428532e-08           solid   solid       solid        0.00000000e+00   4.87674677e-08    Both original halves agree  11100         RESOLVED   
1250/1  -3.900720         0.161487          1254.678705  13.002214            -1218.884504  -0.00001226   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1250/2  -3.910864         0.162317          1261.128070  12.894673            3358.682050   -0.00000657   down        1.35248033e-08           solid   solid       solid        0.00000000e+00   4.12171761e-08    Both original halves agree  21200         RESOLVED   
1250/3  -3.916589         0.161622          1255.725560  12.759513            13146.382830  -0.00000520   down        0.00000000e+00           solid   solid       solid        1.37266885e-07   0.00000000e+00    Both original halves agree  11300         RESOLVED   
1250/4  -3.914920         0.160380          1246.076755  12.758637            13754.536800  -0.00000504   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11400         RESOLVED   
1375/1  -3.761568         0.178096          1383.720830  13.883926            -2801.464646  0.00000776    up          3.10680707e-05           liquid  liquid      liquid       3.20531678e-05   3.00829736e-05    Both original halves agree  11100         RESOLVED   
1375/2  -3.755961         0.176334          1370.031675  13.936421            -3977.723885  0.00000479    up          4.12266298e-05           liquid  liquid      liquid       4.74482297e-05   3.50050300e-05    Both original halves agree  11200         RESOLVED   
1375/3  -3.758931         0.177771          1381.199070  13.916362            -3603.548102  0.00000427    up          3.80422536e-05           liquid  liquid      liquid       4.93882406e-05   2.66962667e-05    Both original halves agree  11300         RESOLVED   
1375/4  -3.752467         0.177862          1381.903255  13.992444            -6783.099391  0.00000390    up          3.18867823e-05           liquid  liquid      liquid       2.93164078e-05   3.44571567e-05    Both original halves agree  11400         RESOLVED   
1500/1  -3.711977         0.190099          1476.980860  14.275012            -4976.312611  0.00000569    up          4.96051085e-05           liquid  liquid      liquid       4.05271396e-05   5.86830773e-05    Both original halves agree  11100         RESOLVED   
500/1   -4.028435         0.064788          503.374010   12.311021            -4005.387035  0.00000054    up          1.75484669e-08           solid   solid       solid        2.38501165e-08   1.12468173e-08    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 11 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /projects/bhin/hqj/sluschi_auto/22f3dcf4-293a-496e-9d91-db156ca1235a/Cu/Dir_lammps/cost_table.out
Collected 33 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 11
Total log files (incl. subruns)  = 33
Total wall time                 = 10:35:00
Total seconds                  = 38100
Total GPU hours                = 10.58
====================================
Submitted POSCAR 
Cu1
1.0
   2.1907198700000001    0.0000000000000000    1.2648124800000000
   0.7302402900000000    2.0654310599999999    1.2648124800000000
  -0.0000000000000000   -0.0000000000000000    2.5296249500000001
Cu
1
direct
  -0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Cu

Returned Output Files

No output files have been received yet.