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Job 3f349842-e36d-44f0-92b1-5ec38a25c060

Job Information

Name
Cs
MLP
mace-mpa-0-medium
Space group
Im-3m (229)
Materials Project
mp-1
Status
Failed
Worker
sol-login04-223128
Created
20260512 18:20:26
Updated
20260622 19:33:20

Melting Temperature

uMLIP: 53 +/- 41 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.
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:
  -2.5543810800000002        13.272953950000002        9.0310973299999997     
  -12.771905030000001        4.4243180800000008       -9.0310994700000009     
  -10.217524100000000       -8.8486360700000013        9.0311037499999998     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    16.256    16.256    16.256    87.878    92.123    87.878
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
  -9.3210489839218400E-003  -4.6605275988984569E-002  -3.7284211544112378E-002
   4.8433623778873773E-002   1.6144529308622080E-002  -3.2289067691102000E-002
   3.6909493785856499E-002  -3.6909493618778960E-002   3.6909493035153833E-002
In SUPER-cell, number of atoms:   35 total:   35
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/3f349842-e36d-44f0-92b1-5ec38a25c060/Cs/Dir_lammps
['Cs']
elements: ['Cs']
counts: [35]
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 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3701.931080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4504.865890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 5783.655730
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 5538.788000
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 5296.729060
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 5056.488390
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 4688.149480
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 6851.279250
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 6515.940710
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 6181.171590
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 5853.300910
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 5459.653750
New scale = 1.05
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2288.4785265270330
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 400.0 K
400, 400, 1
Adaptive temp step = 100
Start running job (temp, id) 400 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3358.808860
Converged!
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 1466.2508154931629
400 0 1 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 300.0 K
300, 300, 1
Adaptive temp step = 100
Start running job (temp, id) 300 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3080.957030
Converged!
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 1040.2881155022301
300 0 1 1
400 0 1 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 200.0 K
200, 200, 1
Adaptive temp step = 100
Start running job (temp, id) 200 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2572.841560
Converged!
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 586.24139895771725
200 0 1 1
300 0 1 1
400 0 1 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 100.0 K
100, 100, 1
Adaptive temp step = 100
Start running job (temp, id) 100 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2217.014100
Converged!
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 52.624845240000028 40.397601013969236
100 0 1 1
200 0 1 1
300 0 1 1
400 0 1 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 0.0 K
0, 0, 1
Adaptive temp step = 100
Start running job (temp, id) 0 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 
New scale = 
==============================
Iteration 2
Current scale = 
Pressure = 
New scale = 
==============================
Iteration 3
Current scale = 
Pressure = 
New scale = 
==============================
Iteration 4
Current scale = 
Pressure = 
New scale = 
==============================
Iteration 5
Current scale = 
Pressure = 
New scale = 
Now running full trajectory...
Completed!
==============================

Error

Job lease expired while running. Marked failed and abandoned.
Submitted POSCAR 
Cs1
1.0
   5.1087620400000002    0.0000000100000000   -1.8062207500000000
  -2.5543810100000002    4.4243180200000003   -1.8062207500000000
  -0.0000000300000000   -0.0000000400000000    5.4186601100000003
Cs
1
direct
  -0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Cs

Returned Output Files

No output files have been received yet.