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Job 0ba0313a-dfd0-4e3a-882c-df333955290a

Job Information

Name
Cu
MLP
SevenNet-Omni-i12
Space group
Space group: tol=0.02: P1 (1) tol=0.05: P1 (1) tol=0.1: P1 (1) tol=0.2: None tol=0.5: None tol=1.0: None Symmetrized lattice: [[1.17217419e+01 0.00000000e+00 0.00000000e+00] [7.36671162e-16 1.20307531e+01 0.00000000e+00] [1.47287022e-15 1.47287022e-15 2.40537960e+01]]
Materials Project
mp-30
Status
Failed
Worker
sc031-726093
Created
20260601 11:58:28
Updated
20260813 20:40:05

Melting Temperature

uMLIP: 1268 +/- 53 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)
=======================================================================================================
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
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/0ba0313a-dfd0-4e3a-882c-df333955290a/Cu/Dir_lammps
['Cu']
elements: ['Cu']
counts: [117]
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 = 32692.983500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -2244.677013
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 = 46581.029900
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 15445.147310
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = -11672.856760
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = 1259.496225
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 40156.203200
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = 13030.902110
New scale = 1.0450000000000002
==============================
Iteration 3
Current scale = 1.0450000000000002
Pressure = -7977.892750
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 4
Current scale = 1.0400000000000003
Pressure = 2374.657320
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 32944.638410
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 12645.099070
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = -6144.951736
Step reduced to 0.005
New scale = 1.0550000000000004
==============================
Iteration 4
Current scale = 1.0550000000000004
Pressure = 203.291810
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/0ba0313a-dfd0-4e3a-882c-df333955290a/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0ba0313a-dfd0-4e3a-882c-df333955290a/Cu/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 = 7587.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7598.8815325047326
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 24777.210920
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = 1081.585210
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0ba0313a-dfd0-4e3a-882c-df333955290a/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0ba0313a-dfd0-4e3a-882c-df333955290a/Cu/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        1 |        0 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1274.99 K
Uncertainty = 7347.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.9873009999999 7332.4727624285260
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0 1 1
2000 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
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -6789.099626
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 5997.877354
Step reduced to 0.0025
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = -337.600889
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0ba0313a-dfd0-4e3a-882c-df333955290a/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0ba0313a-dfd0-4e3a-882c-df333955290a/Cu/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        1 |        0 |        1
    1375 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1274.68 K
Uncertainty = 7357.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.6813775000001 7350.5121378254544
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 0 1 1
1500 0 1 1
2000 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
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 1069.420870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -242.667048
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -4071.378750
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 3075.024410
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 5336.040924
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = -16686.061870
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = -3520.531219
Converged!
Now running full trajectory...
/data/qhong7/qhong7/sluschi_auto/0ba0313a-dfd0-4e3a-882c-df333955290a/Cu/Dir_lammps
['Cu']
elements: ['Cu']
counts: [117]
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/0ba0313a-dfd0-4e3a-882c-df333955290a/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0ba0313a-dfd0-4e3a-882c-df333955290a/Cu/Dir_lammps/summary.out
Collected 10 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        3 |        1 |        4
    1375 |        0 |        2 |        2
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1262.04 K
Uncertainty = 3548.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1262.0366720000002 3536.8354384817499
500 1 0 1
1000 1 0 1
1250 3 1 4
1375 0 2 2
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 17970.271369
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -8418.194653
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 4717.005370
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -7128.166710
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 5750.962553
Step reduced to 0.0025
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = -58.981663
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 1610.753534
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 1
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/0ba0313a-dfd0-4e3a-882c-df333955290a/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0ba0313a-dfd0-4e3a-882c-df333955290a/Cu/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        1 |        0 |        1
    1250 |        3 |        1 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1268.12 K
Uncertainty = 52.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1268.4554348693459 52.852288199145313
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 3 1 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 4616.341642
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 = 1004.822749
Converged!
Now running full trajectory...

Error

Job lease expired while running. Marked failed and abandoned.
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.