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Job cfb257e2-5808-4d04-9eaf-7f928d8da10f

Job Information

Name
Ru
MLP
mace-mpa-0-medium
Materials Project
mp-aaaaaabh
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-537806
Created
20260706 09:24:38
Updated
20260813 15:45:59

Melting Temperature

uMLIP: 2598 +/- 110 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)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
  -4.0617396299999999        7.0351388400000001        8.5362035600000006     
   9.4773925200000004        7.0351388400000001        0.0000000000000000     
  -4.0617396299999999        7.0351388400000001       -8.5362035600000006     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.784    11.803    11.784    85.465    92.838    85.465
In UNIT-cell, number of atoms:    2 total:     2
Inverse Matrix is:
  -3.6929988898882264E-002   7.3859977797764528E-002  -3.6929988898882264E-002
   4.9750262008183742E-002   4.2643081496327701E-002   4.9750262008183742E-002
   5.8574048344273558E-002   0.0000000000000000       -5.8574048344273558E-002
In SUPER-cell, number of atoms:  120 total:  120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/cfb257e2-5808-4d04-9eaf-7f928d8da10f/Ru2/Dir_lammps
['Ru']
elements: ['Ru']
counts: [120]
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 = -41604.977700
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = -5102.361970
New scale = 0.99
==============================
Iteration 3
Current scale = 0.99
Pressure = 34331.555300
Step reduced to 0.0025
New scale = 0.9924999999999999
==============================
Iteration 4
Current scale = 0.9924999999999999
Pressure = 14421.523540
New scale = 0.9949999999999999
==============================
Iteration 5
Current scale = 0.9949999999999999
Pressure = -5102.361970
Step reduced to 0.00125
New scale = 0.9937499999999999
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9937499999999999
==============================
Iteration 1
Current scale = 0.9937499999999999
Pressure = 33669.734700
New scale = 1.00375
==============================
Iteration 2
Current scale = 1.00375
Pressure = -46780.215900
Step reduced to 0.005
New scale = 0.9987499999999999
==============================
Iteration 3
Current scale = 0.9987499999999999
Pressure = -7935.796550
New scale = 0.9937499999999999
==============================
Iteration 4
Current scale = 0.9937499999999999
Pressure = 33669.734700
Step reduced to 0.0025
New scale = 0.9962499999999999
==============================
Iteration 5
Current scale = 0.9962499999999999
Pressure = 12579.780230
New scale = 0.9987499999999998
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9987499999999998
==============================
Iteration 1
Current scale = 0.9987499999999998
Pressure = 64573.426100
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -5076.089540
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = 24809.877860
Step reduced to 0.0025
New scale = 1.0062499999999999
==============================
Iteration 4
Current scale = 1.0062499999999999
Pressure = 9742.603970
New scale = 1.0087499999999998
==============================
Iteration 5
Current scale = 1.0087499999999998
Pressure = -5076.089530
Step reduced to 0.00125
New scale = 1.0074999999999998
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0074999999999998
==============================
Iteration 1
Current scale = 1.0074999999999998
Pressure = 60423.386200
New scale = 1.0174999999999998
==============================
Iteration 2
Current scale = 1.0174999999999998
Pressure = -11219.781970
Step reduced to 0.005
New scale = 1.0125
==============================
Iteration 3
Current scale = 1.0125
Pressure = 23195.453400
Step reduced to 0.0025
New scale = 1.015
==============================
Iteration 4
Current scale = 1.015
Pressure = 4157.140780
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/cfb257e2-5808-4d04-9eaf-7f928d8da10f/Ru2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cfb257e2-5808-4d04-9eaf-7f928d8da10f/Ru2/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 = 6618.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6628.7985158312958
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: 1.015
==============================
Iteration 1
Current scale = 1.015
Pressure = 74815.130200
New scale = 1.025
==============================
Iteration 2
Current scale = 1.025
Pressure = 15401.555500
New scale = 1.035
==============================
Iteration 3
Current scale = 1.035
Pressure = -30681.834430
Step reduced to 0.005
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = -6004.826260
New scale = 1.0250000000000001
==============================
Iteration 5
Current scale = 1.0250000000000001
Pressure = 15401.556400
Step reduced to 0.0025
New scale = 1.0275
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cfb257e2-5808-4d04-9eaf-7f928d8da10f/Ru2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cfb257e2-5808-4d04-9eaf-7f928d8da10f/Ru2/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 = 10818.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10798.718532573032
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: 1.015
==============================
Iteration 1
Current scale = 1.015
Pressure = 42005.600148
New scale = 1.025
==============================
Iteration 2
Current scale = 1.025
Pressure = -12803.774070
Step reduced to 0.005
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 14324.091820
Step reduced to 0.0025
New scale = 1.0225
==============================
Iteration 4
Current scale = 1.0225
Pressure = 471.064240
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cfb257e2-5808-4d04-9eaf-7f928d8da10f/Ru2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cfb257e2-5808-4d04-9eaf-7f928d8da10f/Ru2/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 = 10387.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10398.397143366301
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: 1.0225
==============================
Iteration 1
Current scale = 1.0225
Pressure = 8852.993448
New scale = 1.0325
==============================
Iteration 2
Current scale = 1.0325
Pressure = -45388.528900
Step reduced to 0.005
New scale = 1.0275
==============================
Iteration 3
Current scale = 1.0275
Pressure = -22684.875040
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = 8852.997542
Step reduced to 0.0025
New scale = 1.0250000000000001
==============================
Iteration 5
Current scale = 1.0250000000000001
Pressure = -9756.433250
Step reduced to 0.00125
New scale = 1.0237500000000002
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = -9165.397710
Step reduced to 0.005
New scale = 1.0187500000000003
==============================
Iteration 2
Current scale = 1.0187500000000003
Pressure = 21999.238300
Step reduced to 0.0025
New scale = 1.0212500000000002
==============================
Iteration 3
Current scale = 1.0212500000000002
Pressure = 8261.143670
New scale = 1.0237500000000002
==============================
Iteration 4
Current scale = 1.0237500000000002
Pressure = -9165.396668
Step reduced to 0.00125
New scale = 1.0225000000000002
==============================
Iteration 5
Current scale = 1.0225000000000002
Pressure = -2391.233917
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 6641.398056
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -41263.577100
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = -19139.045290
New scale = 1.0225000000000004
==============================
Iteration 4
Current scale = 1.0225000000000004
Pressure = 6641.368617
Step reduced to 0.0025
New scale = 1.0250000000000004
==============================
Iteration 5
Current scale = 1.0250000000000004
Pressure = -7384.034265
Step reduced to 0.00125
New scale = 1.0237500000000004
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: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 7991.125660
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -35909.579320
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = -13011.473370
New scale = 1.0275000000000003
==============================
Iteration 4
Current scale = 1.0275000000000003
Pressure = 7991.155480
Step reduced to 0.0025
New scale = 1.0300000000000002
==============================
Iteration 5
Current scale = 1.0300000000000002
Pressure = -1612.196776
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -11463.632656
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 15451.249290
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 2948.867950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 2354.700260
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cfb257e2-5808-4d04-9eaf-7f928d8da10f/Ru2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cfb257e2-5808-4d04-9eaf-7f928d8da10f/Ru2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2599.03 K
Uncertainty = 108.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2598.4433230668278 109.15617639119095
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 0 4 4
 current fit
           1   2598.4433230668278        109.15617639119095     
 possibilities:
 current fit
           0   2598.4433230668278        109.15617639119095     
 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  -9.155029         0.128709          999.899543   14.202876            2491.567412    0.00000039    up          1.200e-09              
1500/1  -9.066132         0.193857          1506.020515  14.529388            -26827.860690  -0.00000534   down        6.030e-07              
2000/1  -9.002391         0.256533          1992.930080  14.530639            7958.636850    -0.00000358   down        1.530e-07              
2400/1  -8.881829         0.309848          2407.120830  14.686322            35920.395550   -0.00002556   down        1.490e-06              
2400/2  -8.940674         0.313513          2435.593045  14.507879            45096.677650   -0.00003107   down        2.010e-10              
2400/3  -8.932040         0.305846          2376.024335  14.536830            41460.820100   -0.00002586   down        5.970e-08              
2400/4  -8.926520         0.313517          2435.624365  14.608163            29248.364250   -0.00003820   down        4.730e-08              
2800/1  -8.396431         0.363788          2826.162470  16.544556            -28878.464600  0.00001373    up          9.730e-05              
2800/2  -8.387686         0.358449          2784.687280  16.551264            -22959.508100  0.00001399    up          9.040e-05              
2800/3  -8.396695         0.355057          2758.336370  16.473311            -16829.486459  0.00001908    up          8.950e-05              
2800/4  -8.392719         0.358320          2783.682350  16.491610            -19265.084705  0.00001990    up          1.070e-04              
500/1   -9.219226         0.063836          495.925048   14.049838            315.411525     0.00000012    up          1.790e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/cfb257e2-5808-4d04-9eaf-7f928d8da10f/Ru2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cfb257e2-5808-4d04-9eaf-7f928d8da10f/Ru2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2598.50 K
Uncertainty = 108.81 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/cfb257e2-5808-4d04-9eaf-7f928d8da10f/Ru2/Dir_lammps/cost_table.out
Collected 64 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 64
Total wall time                 = 36:19:15
Total seconds                  = 130755
Total GPU hours                = 36.32
====================================
Submitted POSCAR 
Ru2
1.0
   2.7078264299999999   -0.0000000000000000    0.0000000000000000
  -1.3539132100000000    2.3450462800000000    0.0000000000000000
  -0.0000000000000000    0.0000000000000000    4.2681017800000003
Ru
2
direct
   0.3333330000000000    0.6666670000000000    0.2500000000000000 Ru
   0.6666670000000000    0.3333330000000000    0.7500000000000000 Ru

Returned Output Files

No output files have been received yet.