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Job bad9507b-375f-4535-b716-68f6b73aa0c9

Job Information

Name
W
MLP
Allegro-OAM-L
Space group
Space group: tol=0.02: P1 (1) tol=0.05: P1 (1) tol=0.1: P1 (1) tol=0.2: P1 (1) tol=0.5: None tol=1.0: None Symmetrized lattice: [[1.33386212e+01 0.00000000e+00 0.00000000e+00] [8.16755289e-16 1.33386261e+01 0.00000000e+00] [1.63351088e-15 1.63351088e-15 2.66772571e+01]]
Materials Project
mp-91
Status
Completed
Worker
sol-login04-1527339
Created
20260521 15:18:41
Updated
20260622 14:33:59

Melting Temperature

uMLIP: 3598 +/- 107 K
Expt Correction: 3880 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:
   10.354205560000000       -4.0000000000000001E-008   7.3215295600000001     
  -5.1771027600000004        8.9670054399999994        7.3215295600000001     
  -5.1771028000000001       -8.9670054799999992        7.3215376000000001     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.681    12.681    12.681    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
   6.4386087838225164E-002  -3.2193026171225991E-002  -3.2193026314832743E-002
   2.0266975164017396E-008   5.5759995451777060E-002  -5.5759954487006810E-002
   4.5527810628521362E-002   4.5527810831611733E-002   4.5527810425430998E-002
In SUPER-cell, number of atoms:  128 total:  128
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps
['W']
elements: ['W']
counts: [128]
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 = -23096.157470
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 8935.975630
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -7343.397473
Step reduced to 0.00125
New scale = 0.99625
==============================
Iteration 4
Current scale = 0.99625
Pressure = 731.270217
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 1 folders
=== Find next job to run ===
next job: 1 MD duplicate(s) at 500 K
500, 500, 1
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 1 folders
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1000 K
1000, 1000, 1
Adaptive temp step = 100
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.99625
==============================
Iteration 1
Current scale = 0.99625
Pressure = 18452.050150
New scale = 1.0062499999999999
==============================
Iteration 2
Current scale = 1.0062499999999999
Pressure = -48366.649000
Step reduced to 0.005
New scale = 1.00125
==============================
Iteration 3
Current scale = 1.00125
Pressure = -17329.285660
New scale = 0.99625
==============================
Iteration 4
Current scale = 0.99625
Pressure = 18452.048060
Step reduced to 0.0025
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -63.952050
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 2 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1015.46 K
Uncertainty = 2803.80 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 2 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1015.46 K
Uncertainty = 2804.57 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 2 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1015.46 K
Uncertainty = 2805.25 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 2 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1015.46 K
Uncertainty = 2797.30 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 2 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1015.46 K
Uncertainty = 2795.32 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 2 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1015.46 K
Uncertainty = 2814.71 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 2 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1015.46 K
Uncertainty = 2804.89 K
====================================
=== running MPFit ===
Melting temperature and std error: 1015.4623260000002 2797.0982007291573
500 1 0 1
1000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1800.0 K
1800, 1800, 1
Adaptive temp step = 100
1800
Start running job (temp, id) 1800 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 44411.420700
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -25328.776600
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = 8882.141764
Step reduced to 0.0025
New scale = 1.0062499999999999
==============================
Iteration 4
Current scale = 1.0062499999999999
Pressure = -8220.233513
Step reduced to 0.00125
New scale = 1.005
==============================
Iteration 5
Current scale = 1.005
Pressure = 314.824280
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 3 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1800 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1840.57 K
Uncertainty = 6050.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1840.5719545000002 6053.1157340379787
500 1 0 1
1000 1 0 1
1800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2600.0 K
2600, 2600, 1
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = 87674.865700
New scale = 1.015
==============================
Iteration 2
Current scale = 1.015
Pressure = 20722.368320
New scale = 1.025
==============================
Iteration 3
Current scale = 1.025
Pressure = -38256.867900
Step reduced to 0.005
New scale = 1.02
==============================
Iteration 4
Current scale = 1.02
Pressure = -9843.388404
New scale = 1.0150000000000001
==============================
Iteration 5
Current scale = 1.0150000000000001
Pressure = 20718.408230
Step reduced to 0.0025
New scale = 1.0175
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/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
    1800 |        1 |        0 |        1
    2600 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2660.49 K
Uncertainty = 9171.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2660.4869120000003 9182.5781749136931
500 1 0 1
1000 1 0 1
1800 1 0 1
2600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3400.0 K
3400, 3400, 1
Adaptive temp step = 100
3400
Start running job (temp, id) 3400 1000 ...
Using closest available scale or default: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 48971.914107
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = -5468.458180
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = 23422.502700
Step reduced to 0.0025
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = 9958.649930
New scale = 1.0275
==============================
Iteration 5
Current scale = 1.0275
Pressure = -5446.273280
Step reduced to 0.00125
New scale = 1.02625
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1800 |        1 |        0 |        1
    2600 |        1 |        0 |        1
    3400 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3487.79 K
Uncertainty = 12191.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3487.7872302000001 12220.995883441163
500 1 0 1
1000 1 0 1
1800 1 0 1
2600 1 0 1
3400 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4200.0 K
4200, 4200, 1
Adaptive temp step = 100
4200
Start running job (temp, id) 4200 1000 ...
Using closest available scale or default: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 45754.184800
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = -2044.030270
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1800 |        1 |        0 |        1
    2600 |        1 |        0 |        1
    3400 |        1 |        0 |        1
    4200 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3478.98 K
Uncertainty = 16860.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3478.9849887999999 16794.934202255568
500 1 0 1
1000 1 0 1
1800 1 0 1
2600 1 0 1
3400 1 0 1
4200 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3800.0000000000000 K
3800, 3800, 1
Adaptive temp step = 100
3800
Start running job (temp, id) 3800 1000 ...
Using closest available scale or default: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 13033.746420
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = -31813.228850
Step reduced to 0.005
New scale = 1.0312500000000002
==============================
Iteration 3
Current scale = 1.0312500000000002
Pressure = -10267.430960
New scale = 1.0262500000000003
==============================
Iteration 4
Current scale = 1.0262500000000003
Pressure = 13153.719600
Step reduced to 0.0025
New scale = 1.0287500000000003
==============================
Iteration 5
Current scale = 1.0287500000000003
Pressure = 1475.291860
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/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
    1800 |        1 |        0 |        1
    2600 |        1 |        0 |        1
    3400 |        1 |        0 |        1
    3800 |        0 |        1 |        1
    4200 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3531.43 K
Uncertainty = 16949.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3531.4306766000000 16947.427951641137
500 1 0 1
1000 1 0 1
1800 1 0 1
2600 1 0 1
3400 1 0 1
3800 0 1 1
4200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 4 MD duplicate(s) at 3800.0000000000000 K
3400, 3400, 4
Adaptive temp step = 100
3400
Start running job (temp, id) 3400 1100 ...
Using scale from current temperature folder: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 7359.218510
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = -37958.072400
Step reduced to 0.005
New scale = 1.0312500000000002
==============================
Iteration 3
Current scale = 1.0312500000000002
Pressure = -13538.756320
New scale = 1.0262500000000003
==============================
Iteration 4
Current scale = 1.0262500000000003
Pressure = 7903.050980
Step reduced to 0.0025
New scale = 1.0287500000000003
==============================
Iteration 5
Current scale = 1.0287500000000003
Pressure = -4662.612538
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1200 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = -10983.100110
Step reduced to 0.005
New scale = 1.0237500000000004
==============================
Iteration 2
Current scale = 1.0237500000000004
Pressure = 16132.324490
Step reduced to 0.0025
New scale = 1.0262500000000003
==============================
Iteration 3
Current scale = 1.0262500000000003
Pressure = 2946.191240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1300 ...
Using scale from current temperature folder: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 11649.882625
New scale = 1.0362500000000003
==============================
Iteration 2
Current scale = 1.0362500000000003
Pressure = -34444.948914
Step reduced to 0.005
New scale = 1.0312500000000004
==============================
Iteration 3
Current scale = 1.0312500000000004
Pressure = -11170.253930
New scale = 1.0262500000000006
==============================
Iteration 4
Current scale = 1.0262500000000006
Pressure = 11049.407030
Step reduced to 0.0025
New scale = 1.0287500000000005
==============================
Iteration 5
Current scale = 1.0287500000000005
Pressure = -908.520670
Converged!
Now running full trajectory...
Completed!
==============================
3800, 3800, 4
Adaptive temp step = 100
3800
Start running job (temp, id) 3800 1100 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 9515.289330
New scale = 1.0387500000000003
==============================
Iteration 2
Current scale = 1.0387500000000003
Pressure = -42589.107900
Step reduced to 0.005
New scale = 1.0337500000000004
==============================
Iteration 3
Current scale = 1.0337500000000004
Pressure = -16484.404877
New scale = 1.0287500000000005
==============================
Iteration 4
Current scale = 1.0287500000000005
Pressure = 9426.881480
Step reduced to 0.0025
New scale = 1.0312500000000004
==============================
Iteration 5
Current scale = 1.0312500000000004
Pressure = -4128.496170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3800 1200 ...
Using scale from current temperature folder: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = 810.835051
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3800 1300 ...
Using scale from current temperature folder: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = -6192.978290
Step reduced to 0.005
New scale = 1.0262500000000006
==============================
Iteration 2
Current scale = 1.0262500000000006
Pressure = 18768.285150
Step reduced to 0.0025
New scale = 1.0287500000000005
==============================
Iteration 3
Current scale = 1.0287500000000005
Pressure = 7522.970788
New scale = 1.0312500000000004
==============================
Iteration 4
Current scale = 1.0312500000000004
Pressure = -2580.125130
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1800 |        1 |        0 |        1
    2600 |        1 |        0 |        1
    3400 |        4 |        0 |        4
    3800 |        0 |        4 |        4
    4200 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3597.47 K
Uncertainty = 105.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3598.3122291168797 106.03376908877554
500 1 0 1
1000 1 0 1
1800 1 0 1
2600 1 0 1
3400 4 0 4
3800 0 4 4
4200 0 1 1
 current fit
           1   3598.3122291168797        106.03376908877554     
 possibilities:
 current fit
           0   3598.3122291168797        106.03376908877554     
 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  -12.820649        0.130146          1010.803510  16.450914            -50.373529     -0.00000000   down        1.500e-08           Im-3m (229)
1800/1  -12.697505        0.232202          1803.433675  16.750819            -8502.945495   0.00000093    up          4.680e-09           Im-3m (229)
2600/1  -12.580490        0.337734          2623.074125  16.861031            15689.989497   -0.00000639   down        2.840e-08                      
3400/1  -12.373677        0.443794          3446.800370  17.409162            -3827.309890   -0.00004242   down        1.840e-07           P1 (1)     
3400/2  -12.361651        0.446959          3471.386675  17.441253            -4044.293442   -0.00005061   down        1.370e-08           P1 (1)     
3400/3  -12.391308        0.440687          3422.675970  17.274067            12239.094777   -0.00003913   down        1.090e-07           P1 (1)     
3400/4  -12.360410        0.439972          3417.117130  17.453562            -4230.606555   -0.00004924   down        2.780e-08           P1 (1)     
3800/1  -11.842442        0.488098          3790.896525  18.684572            3219.354780    0.00003312    up          3.690e-05           P1 (1)     
3800/2  -11.833261        0.488375          3793.053230  18.754325            -77.434239     0.00002527    up          3.040e-05           P1 (1)     
3800/3  -11.887890        0.485807          3773.101570  18.362632            24043.071130   0.00003084    up          2.400e-05           P1 (1)     
3800/4  -11.825430        0.485505          3770.755900  18.791101            -4700.163576   0.00002691    up          3.550e-05           P1 (1)     
4200/1  -11.711178        0.538318          4180.937760  19.315259            -17504.507155  0.00001539    up          1.010e-04           P1 (1)     
500/1   -12.889198        0.064664          502.224083   16.315498            -287.591483    -0.00000002   down        5.410e-09           Im-3m (229)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1800 |        1 |        0 |        1
    2600 |        1 |        0 |        1
    3400 |        4 |        0 |        4
    3800 |        0 |        4 |        4
    4200 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3598.14 K
Uncertainty = 105.99 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/cost_table.out
Collected 67 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 67
Total wall time                 = 18:24:54
Total seconds                  = 66294
Total GPU hours                = 18.41
====================================
Submitted POSCAR 
W1
1.0
   2.5885513900000001    0.0000000000000000   -0.9151922000000000
  -1.2942756900000001    2.2417513699999998   -0.9151922000000000
  -0.0000000000000000   -0.0000000100000000    2.7455745899999999
W
1
direct
   0.0000000000000000    0.0000000000000000   -0.0000000000000000 W

Returned Output Files

No output files have been received yet.