← Back to all jobs

Job f402ca92-5e5e-4952-b783-768b6cad83dd

Job Information

Name
Al2Cu
MLP
Allegro-OAM-L
Space group
I4/mcm (140)
Materials Project
mp-998
Status
Completed
Worker
sc022-1815649
Created
20260616 05:56:57
Updated
20260622 14:34:18

Melting Temperature

uMLIP: 1062 +/- 34 K
PBE Correction: 1078 K
Expt Correction: 766 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit
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:
  -8.3362696100000004       -8.4821629000000005       0.14175593000000042     
   8.3362715900000008       -8.4821629000000005      -0.14175195000000063     
  -2.9014680000000001E-002   0.0000000000000000        9.7389452799999994     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.894    11.894     9.739    90.803    89.198    89.014
In UNIT-cell, number of atoms:    4    2 total:     6
Inverse Matrix is:
  -5.9981897842560465E-002   5.9981897842560465E-002   1.7461172854768268E-003
  -5.8947236174595651E-002  -5.8947222089109706E-002   2.4294894186091947E-008
  -1.7870062123345070E-004   1.7870062123345070E-004  0.10268572563889389     
In SUPER-cell, number of atoms:   64   32 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/f402ca92-5e5e-4952-b783-768b6cad83dd/Al4Cu2/Dir_lammps
['Al', 'Cu']
elements: ['Al', 'Cu']
counts: [64, 32]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 20402.799300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -4294.060320
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 24990.615700
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 2018.126611
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 38829.300000
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 18055.480860
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 2335.507030
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 23988.273930
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 9378.915740
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = -4859.424154
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/f402ca92-5e5e-4952-b783-768b6cad83dd/Al4Cu2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f402ca92-5e5e-4952-b783-768b6cad83dd/Al4Cu2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1007.98 K
Uncertainty = 7580.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7606.6794523995859
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 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
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 24147.187000
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 2843.030798
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f402ca92-5e5e-4952-b783-768b6cad83dd/Al4Cu2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f402ca92-5e5e-4952-b783-768b6cad83dd/Al4Cu2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1007.98 K
Uncertainty = 7616.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7629.9802736192805
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 12187.394980
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -7091.201470
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = 2290.083921
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f402ca92-5e5e-4952-b783-768b6cad83dd/Al4Cu2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f402ca92-5e5e-4952-b783-768b6cad83dd/Al4Cu2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        0 |        1 |        1
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1014.72 K
Uncertainty = 3495.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1014.7184720000000 3501.8662858192970
500 1 0 1
1000 1 0 1
1125 0 1 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3396.780980
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3943.843926
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 6398.768092
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -12779.722410
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -4277.388491
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 7251.278840
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -9651.692990
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -2052.553122
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -3501.929482
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -4028.462438
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f402ca92-5e5e-4952-b783-768b6cad83dd/Al4Cu2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f402ca92-5e5e-4952-b783-768b6cad83dd/Al4Cu2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        4 |        0 |        4
    1125 |        0 |        4 |        4
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1061.71 K
Uncertainty = 33.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1061.9479771194306 33.858137151885536
500 1 0 1
1000 4 0 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   1061.9479771194306        33.858137151885536     
 possibilities:
 current fit
           0   1061.9479771194306        33.858137151885536     
 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   
------  ----------------  ----------------  -----------  -------------------  ------------  ------------  ----------  ------------------  ------
1000/1  -3.868508         0.129173          1004.560823  15.883896            432.111911    -0.00000002   down        1.100e-07           P1 (1)
1000/2  -3.865890         0.130008          1011.053481  15.912575            -692.288413   -0.00000131   down        4.270e-08           P1 (1)
1000/3  -3.864740         0.129381          1006.176333  15.915330            -15.662022    -0.00000066   down        1.160e-06           P1 (1)
1000/4  -3.862351         0.128581          999.955094   15.894180            1141.483874   -0.00000145   down        7.100e-07           P1 (1)
1125/1  -3.774967         0.144214          1121.529855  16.555618            -4002.008404  0.00000528    up          1.890e-05           P1 (1)
1125/2  -3.775897         0.144985          1127.527596  16.455026            844.317623    0.00000428    up          1.170e-05           P1 (1)
1125/3  -3.793023         0.143863          1118.796035  16.330818            1242.225944   0.00000196    up          1.010e-05           P1 (1)
1125/4  -3.738750         0.142050          1104.697580  16.679346            1774.647512   0.00000897    up          1.640e-05           P1 (1)
1250/1  -3.696014         0.159748          1242.331850  17.086153            639.029998    0.00001165    up          5.460e-05           P1 (1)
1500/1  -3.634436         0.191605          1490.084055  17.850279            -6670.668422  0.00000648    up          1.110e-04           P1 (1)
2000/1  -3.559123         0.255370          1985.969625  18.602112            -3650.829527  0.00000503    up          1.750e-04           P1 (1)
500/1   -3.956203         0.063904          496.973644   15.313464            -1644.904852  0.00000019    up          1.070e-08           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/f402ca92-5e5e-4952-b783-768b6cad83dd/Al4Cu2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f402ca92-5e5e-4952-b783-768b6cad83dd/Al4Cu2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        4 |        0 |        4
    1125 |        0 |        4 |        4
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1061.98 K
Uncertainty = 33.85 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/f402ca92-5e5e-4952-b783-768b6cad83dd/Al4Cu2/Dir_lammps/cost_table.out
Collected 37 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 37
Total wall time                 = 11:26:11
Total seconds                  = 41171
Total GPU hours                = 11.44
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1061.9806725214798
STD_LMP = 33.846182969346785
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.86352932
  PBE_energy_eV_per_atom = -3.74077587
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.77045012
  PBE_energy_eV_per_atom = -3.64665594
DH_LMP_raw_PBE = 0.09307921 eV/atom
DH_LMP_PBE = 0.06758329 eV/atom
DH_PBE = 0.06862401 eV/atom
Cp_solid_PBE = 1.86373021e-04 eV/atom/K
Cp_liquid_PBE = 2.21561659e-04 eV/atom/K
Cp_avg_PBE = 2.03967340e-04 eV/atom/K
DeltaT_PBE = 125.00 K
DH_raw_PBE = 0.09411992 eV/atom
MT_PBE = 1078.33417012 K
Submitted POSCAR 
Al4 Cu2
1.0
   4.1608816300000004    0.0000000000000000    2.3638593499999998
   2.0804403200000001    4.2410814500000003    1.1819286800000000
  -0.0145073400000000    0.0000000000000000    4.8694726399999997
Al Cu
4 2
direct
   0.1586059100000000    0.5000000000000000    0.1827861700000000 Al
   0.3413940900000000    0.8172138300000000    0.5000000000000000 Al
   0.6586059100000000    0.1827861700000000    0.5000000000000000 Al
   0.8413940900000000    0.5000000000000000    0.8172138300000000 Al
   0.2500000000000000    0.0000000000000000    0.0000000000000000 Cu
   0.7500000000000000    0.0000000000000000    0.0000000000000000 Cu

Returned Output Files

No output files have been received yet.