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Job cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1

Job Information

Name
AlNi3
MLP
Allegro-OAM-L
Space group
Pm-3m (221)
Materials Project
mp-2593
Status
Completed
Worker
sol-login04-1527339
Created
20260521 15:23:57
Updated
20260622 14:34:05

Melting Temperature

uMLIP: 2197 +/- 108 K
PBE Correction: 1949 K
Expt Correction: 1620 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)
=======================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
   7.0458692000000003        7.0462305799999996        7.0462285800000002     
  -10.568803800000001        3.5231152899999998        7.0462285800000002     
   3.5229346000000001       -10.569345869999999        7.0462285800000002     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.204    13.182    13.182    98.212    90.001    89.997
In UNIT-cell, number of atoms:    1    3 total:     4
Inverse Matrix is:
   4.7309043621379360E-002  -5.9136304526724200E-002   1.1827260905344840E-002
   4.7306617282645527E-002   1.1826654320661380E-002  -5.9133271603306913E-002
   4.7306630710145563E-002   4.7306630710145556E-002   4.7306630710145563E-002
In SUPER-cell, number of atoms:   48  144 total:  192
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps
['Al', 'Ni']
elements: ['Al', 'Ni']
counts: [48, 144]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 15949.541500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -27109.870700
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -6271.945184
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 15949.541300
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 4565.913050
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 1
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 36823.742900
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -8424.784250
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 13166.637520
Step reduced to 0.0025
New scale = 1.0100000000000002
==============================
Iteration 4
Current scale = 1.0100000000000002
Pressure = 2005.615280
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 1
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 37197.708000
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -3727.223278
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 1
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 39809.673100
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 7779.337160
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = -19147.742960
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = -6183.203836
New scale = 1.0300000000000005
==============================
Iteration 5
Current scale = 1.0300000000000005
Pressure = 7720.570400
Step reduced to 0.0025
New scale = 1.0325000000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2044.93 K
Uncertainty = 6642.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6620.3174699304063
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 63344.337400
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 34596.995600
New scale = 1.0525000000000004
==============================
Iteration 3
Current scale = 1.0525000000000004
Pressure = 8731.228300
New scale = 1.0625000000000004
==============================
Iteration 4
Current scale = 1.0625000000000004
Pressure = -13105.891010
Step reduced to 0.005
New scale = 1.0575000000000006
==============================
Iteration 5
Current scale = 1.0575000000000006
Pressure = -5049.442177
New scale = 1.0525000000000007
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2050.41 K
Uncertainty = 10801.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10817.201178471631
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 32507.864890
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 5788.525677
New scale = 1.0525000000000004
==============================
Iteration 3
Current scale = 1.0525000000000004
Pressure = -18261.335490
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 4
Current scale = 1.0475000000000005
Pressure = -7992.678370
New scale = 1.0425000000000006
==============================
Iteration 5
Current scale = 1.0425000000000006
Pressure = 5918.848242
Step reduced to 0.0025
New scale = 1.0450000000000006
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2049.89 K
Uncertainty = 10872.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10875.354393736650
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 3455.753810
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 1602.068961
Converged!
Now running full trajectory...
/data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps
['Al', 'Ni']
elements: ['Al', 'Ni']
counts: [48, 144]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        2 |        0 |        2
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2034.07 K
Uncertainty = 10749.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2034.0722972999999 10712.937452067721
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 2 0 2
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 815.847343
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 3763.884420
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -6215.177878
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 2
Current scale = 1.0400000000000007
Pressure = 7715.462170
Step reduced to 0.0025
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = 651.823607
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 5053.701991
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = -20570.635910
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 3
Current scale = 1.0475000000000008
Pressure = -13649.151260
New scale = 1.0425000000000009
==============================
Iteration 4
Current scale = 1.0425000000000009
Pressure = -683.147916
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = 4084.041440
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2197.30 K
Uncertainty = 108.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2197.2599127566464 107.56517257241249
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
 current fit
           1   2197.2599127566464        107.56517257241249     
 possibilities:
 current fit
           0   2197.2599127566464        107.56517257241249     
 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  -5.563931         0.129993          1008.293257  11.786306            1233.992149    -0.00000045   down        2.390e-08           P1 (1)
1500/1  -5.482049         0.194422          1508.042845  12.109748            -559.049694    -0.00000007   down        1.920e-07           P1 (1)
2000/1  -5.372572         0.256299          1987.995440  12.525512            -391.959383    -0.00000241   down        4.650e-08           P1 (1)
2000/2  -5.361938         0.260224          2018.439005  12.573512            -671.722785    -0.00000075   down        1.480e-06           P1 (1)
2000/3  -5.371618         0.260111          2017.556625  12.539565            -1989.215867   -0.00000332   down        1.230e-07           P1 (1)
2000/4  -5.384889         0.258597          2005.814100  12.465408            3029.103871    -0.00000160   down        4.010e-07           P1 (1)
2400/1  -5.060882         0.308389          2392.031680  13.992710            -10281.158485  0.00001152    up          1.020e-04           P1 (1)
2400/2  -5.054758         0.308201          2390.573425  14.037536            -10541.272910  0.00001322    up          8.130e-05           P1 (1)
2400/3  -5.056135         0.305886          2372.613070  14.025370            -8973.396290   0.00001304    up          8.290e-05           P1 (1)
2400/4  -5.063473         0.307689          2386.600310  14.002027            -10932.292700  0.00001094    up          1.180e-04           P1 (1)
2800/1  -4.981569         0.361992          2807.806445  14.436833            -7547.029004   0.00001275    up          1.500e-04           P1 (1)
500/1   -5.634580         0.064267          498.492736   11.545098            -1579.006813   0.00000036    up          8.430e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2197.24 K
Uncertainty = 107.25 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/cf5040dc-c7c0-48d3-96ad-5f2f84e7eca1/AlNi3/Dir_lammps/cost_table.out
Collected 49 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 49
Total wall time                 = 45:07:46
Total seconds                  = 162466
Total GPU hours                = 45.13
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2197.2378163736525
STD_LMP = 107.25255028321003
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.37465046
  PBE_energy_eV_per_atom = -5.18769329
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.05539674
  PBE_energy_eV_per_atom = -4.89555540
DH_LMP_raw_PBE = 0.31925371 eV/atom
DH_LMP_PBE = 0.23984723 eV/atom
DH_PBE = 0.21273140 eV/atom
Cp_solid_PBE = 1.72147331e-04 eV/atom/K
Cp_liquid_PBE = 2.24885091e-04 eV/atom/K
Cp_avg_PBE = 1.98516211e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.29213789 eV/atom
MT_PBE = 1948.83004552 K
Submitted POSCAR 
Al1 Ni3
1.0
   3.5229346000000001    0.0000000000000000   -0.0000000000000000
   0.0000000000000000    3.5231152899999998    0.0000000000000000
   0.0000000000000000    0.0000000000000000    3.5231142900000001
Al Ni
1 3
direct
   0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Al
   0.0000000000000000    0.5000000000000000    0.5000000000000000 Ni
   0.5000000000000000    0.0000000000000000    0.5000000000000000 Ni
   0.5000000000000000    0.5000000000000000    0.0000000000000000 Ni

Returned Output Files

No output files have been received yet.