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Job 5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd

Job Information

Name
Mo
MLP
mace-mpa-0-medium
Space group
Im-3m (229)
Materials Project
mp-aaaaaaez
Status
Completed
Worker
dt-login04.delta.ncsa.illinois.edu-816486
Created
20260706 09:24:30
Updated
20261015 15:09:48

Melting Temperature

uMLIP: 2720 +/- 110 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit

Melting Thermodynamics

Method / sample set ΔH ΔS estimate
uMLIP (PBE sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
PBE
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
uMLIP (R2SCAN sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
R2SCAN
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)

ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.

ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.

Reported heat-capacity estimates

Sample set Cp,solid Cp,liquid
uMLIP (PBE sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)
uMLIP (R2SCAN sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)

Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.

uMLIP volumes at melting

Vsolid [ų/atom] Vliquid [ų/atom] ΔV [ų/atom]
— — —
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:
  -6.4658739999999995        6.7195320000000009        6.4008880000000001     
  -9.0522209999999994       -2.2398440000000002       -6.4008869999999991     
  -2.5863469999999991       -8.9593760000000007        6.4008909999999997     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.311    11.311    11.311    88.877    91.124    88.877
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
  -4.9569919158793892E-002  -6.9397902930300709E-002  -1.9827963636520247E-002
   5.1514577192745103E-002  -1.7171552661051890E-002  -6.8686094978973752E-002
   5.2076102349538349E-002  -5.2076102349538349E-002   5.2076102349538349E-002
In SUPER-cell, number of atoms:   91 total:   91
POSCAR_STRCT atoms = 91
Accepted radius = 11 with 91 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/Dir_lammps
['Mo']
elements: ['Mo']
counts: [91]
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 = -13533.684660
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 19196.906010
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 2684.675120
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 31189.526900
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -35208.905500
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -2073.970013
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 39974.522200
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -22946.626420
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = 7661.206980
Step reduced to 0.0025
New scale = 1.01
==============================
Iteration 4
Current scale = 1.01
Pressure = -7903.843380
Step reduced to 0.00125
New scale = 1.00875
==============================
Iteration 5
Current scale = 1.00875
Pressure = -204.507352
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00875
==============================
Iteration 1
Current scale = 1.00875
Pressure = 44992.036700
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = -5577.594510
Step reduced to 0.005
New scale = 1.0137500000000002
==============================
Iteration 3
Current scale = 1.0137500000000002
Pressure = 18247.991170
Step reduced to 0.0025
New scale = 1.01625
==============================
Iteration 4
Current scale = 1.01625
Pressure = 4971.264390
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/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 = 6624.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6617.4946550135719
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: 1.01625
==============================
Iteration 1
Current scale = 1.01625
Pressure = 60217.410100
New scale = 1.02625
==============================
Iteration 2
Current scale = 1.02625
Pressure = 11788.254910
New scale = 1.0362500000000001
==============================
Iteration 3
Current scale = 1.0362500000000001
Pressure = -30722.636930
Step reduced to 0.005
New scale = 1.0312500000000002
==============================
Iteration 4
Current scale = 1.0312500000000002
Pressure = -12885.176770
New scale = 1.0262500000000003
==============================
Iteration 5
Current scale = 1.0262500000000003
Pressure = 11788.254890
Step reduced to 0.0025
New scale = 1.0287500000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/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 = 10816.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10794.463883429211
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: 1.01625
==============================
Iteration 1
Current scale = 1.01625
Pressure = 36656.215600
New scale = 1.02625
==============================
Iteration 2
Current scale = 1.02625
Pressure = -9892.888140
Step reduced to 0.005
New scale = 1.0212500000000002
==============================
Iteration 3
Current scale = 1.0212500000000002
Pressure = 10823.354690
Step reduced to 0.0025
New scale = 1.0237500000000002
==============================
Iteration 4
Current scale = 1.0237500000000002
Pressure = 1943.211060
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/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
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2452.14 K
Uncertainty = 10429.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10410.608641865050
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = 7345.477980
New scale = 1.0337500000000002
==============================
Iteration 2
Current scale = 1.0337500000000002
Pressure = -38221.374900
Step reduced to 0.005
New scale = 1.0287500000000003
==============================
Iteration 3
Current scale = 1.0287500000000003
Pressure = -19065.280066
New scale = 1.0237500000000004
==============================
Iteration 4
Current scale = 1.0237500000000004
Pressure = 7345.478020
Step reduced to 0.0025
New scale = 1.0262500000000003
==============================
Iteration 5
Current scale = 1.0262500000000003
Pressure = -8810.580280
Step reduced to 0.00125
New scale = 1.0250000000000004
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -856.033229
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 37.152410
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 2742.766839
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 4187.384070
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = -282.762920
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 3
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 |        4 |        0 |        4
    2800 |        1 |        3 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2779.36 K
Uncertainty = 9218.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2779.3590520720004 9221.1281424866102
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 1 3 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 1 MD duplicate(s) at 3200.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 31656.933700
New scale = 1.0387500000000003
==============================
Iteration 2
Current scale = 1.0387500000000003
Pressure = -13646.372980
Step reduced to 0.005
New scale = 1.0337500000000004
==============================
Iteration 3
Current scale = 1.0337500000000004
Pressure = 9257.539512
Step reduced to 0.0025
New scale = 1.0362500000000003
==============================
Iteration 4
Current scale = 1.0362500000000003
Pressure = -2790.773690
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
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 |        4 |        0 |        4
    2800 |        1 |        3 |        4
    3200 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2785.08 K
Uncertainty = 9030.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2785.0791247617026 9008.1938775576218
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 1 3 4
3200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = -6542.064048
Step reduced to 0.005
New scale = 1.0312500000000004
==============================
Iteration 2
Current scale = 1.0312500000000004
Pressure = 16913.943810
Step reduced to 0.0025
New scale = 1.0337500000000004
==============================
Iteration 3
Current scale = 1.0337500000000004
Pressure = 8578.023500
New scale = 1.0362500000000003
==============================
Iteration 4
Current scale = 1.0362500000000003
Pressure = -6542.064869
Step reduced to 0.00125
New scale = 1.0350000000000004
==============================
Iteration 5
Current scale = 1.0350000000000004
Pressure = 1965.929463
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -8243.535580
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 15901.988900
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = 4379.495311
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 6189.954310
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -32993.093810
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -13257.649450
New scale = 1.0325000000000006
==============================
Iteration 4
Current scale = 1.0325000000000006
Pressure = 6190.087010
Step reduced to 0.0025
New scale = 1.0350000000000006
==============================
Iteration 5
Current scale = 1.0350000000000006
Pressure = -1870.650970
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
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 |        4 |        0 |        4
    2800 |        1 |        3 |        4
    3200 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2719.70 K
Uncertainty = 109.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2720.0076106238921 109.96046473753819
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 1 3 4
3200 0 4 4
 current fit
           1   2720.0076106238921        109.96046473753819     
 possibilities:
 current fit
           0   2720.0076106238921        109.96046473753819     
 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  -10.709632        0.130006          1011.326224  16.081482            -1549.917359   -0.00000034   down        6.040e-09              
1500/1  -10.624368        0.192235          1495.411320  16.360631            -6897.741337   0.00000127    up          1.890e-08              
2000/1  -10.532738        0.253250          1970.048235  16.572522            -201.551015    0.00000202    up          1.970e-08              
2400/1  -10.467379        0.308732          2401.649920  16.654143            16424.074810   -0.00000594   down        1.990e-08              
2400/2  -10.465934        0.306996          2388.147120  16.592722            25789.365005   -0.00001077   down        4.730e-08              
2400/3  -10.466879        0.308001          2395.967635  16.586077            26042.755350   -0.00001586   down        1.220e-08              
2400/4  -10.463040        0.304270          2366.937845  16.622020            23021.043150   -0.00000940   down        5.690e-08              
2800/1  -10.012420        0.355885          2768.454190  17.982002            -1738.125923   0.00002230    up          4.060e-05              
2800/2  -9.970776         0.356782          2775.435960  18.273069            -17099.975987  0.00001307    up          4.870e-05              
2800/3  -10.003310        0.362156          2817.237415  18.125197            -14123.697120  0.00001638    up          5.590e-05              
2800/4  -10.362956        0.363451          2827.314075  16.951153            12514.861010   -0.00001386   down        5.150e-08              
3200/1  -9.906312         0.415630          3233.216475  18.501817            -14558.513516  0.00000909    up          7.400e-05              
3200/2  -9.895924         0.412210          3206.616365  18.583551            -18378.540565  0.00000864    up          8.340e-05              
3200/3  -9.903612         0.409862          3188.346565  18.595550            -23298.088300  0.00001203    up          5.420e-05              
3200/4  -9.883395         0.409713          3187.191755  18.536427            -10781.059565  0.00001445    up          5.740e-05              
500/1   -10.777552        0.063965          497.591072   15.857527            91.624061      0.00000037    up          2.550e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
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 |        4 |        0 |        4
    2800 |        1 |        3 |        4
    3200 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2719.95 K
Uncertainty = 110.30 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/Dir_lammps/cost_table.out
Collected 67 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns)  = 67
Total wall time                 = 31:35:53
Total seconds                  = 113753
Total GPU hours                = 31.60
====================================
Submitted POSCAR 
Mo1
1.0
   2.5863489999999998    0.0000000000000000   -0.9144130000000000
  -1.2931750000000000    2.2398440000000002   -0.9144130000000000
   0.0000000000000000    0.0000000000000000    2.7432379999999998
Mo
1
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Mo

Returned Output Files

No output files have been received yet.