← Back to all jobs

Job b680951e-57dd-454a-b102-301912f0bfcf

Job Information

Name
W2C
MLP
mace-mpa-0-medium
Materials Project
mp-aaaaadag
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-2463808
Created
20260706 09:24:51
Updated
20260813 15:45:13

Melting Temperature

uMLIP: 2998 +/- 107 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:
   0.0000000000000000        0.0000000000000000        12.222068000000000     
   4.7563219999999999        10.474530000000000        0.0000000000000000     
  -9.5126439999999999        5.2372649999999998        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.222    11.504    10.859    85.587    90.000    90.000
In UNIT-cell, number of atoms:    8    4 total:    12
Inverse Matrix is:
   0.0000000000000000        4.2049297755702826E-002  -8.4098595511405652E-002
  -0.0000000000000000        7.6375741918730491E-002   3.8187870959365246E-002
   8.1819214227903170E-002  -0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   80   40 total:  120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/Dir_lammps
['W', 'C']
elements: ['W', 'C']
counts: [80, 40]
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 = -21841.920590
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 18387.326690
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -1954.978290
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 = 22618.034300
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -62842.514200
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -22046.167900
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 22618.034300
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 88.883635
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9999999999999999
==============================
Iteration 1
Current scale = 0.9999999999999999
Pressure = 35372.941000
New scale = 1.0099999999999998
==============================
Iteration 2
Current scale = 1.0099999999999998
Pressure = -49915.272100
Step reduced to 0.005
New scale = 1.005
==============================
Iteration 3
Current scale = 1.005
Pressure = -10023.344300
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = 35372.914700
Step reduced to 0.0025
New scale = 1.0025
==============================
Iteration 5
Current scale = 1.0025
Pressure = 12567.889046
New scale = 1.005
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = 22648.920350
New scale = 1.015
==============================
Iteration 2
Current scale = 1.015
Pressure = -57395.594800
Step reduced to 0.005
New scale = 1.01
==============================
Iteration 3
Current scale = 1.01
Pressure = -17644.627100
New scale = 1.0050000000000001
==============================
Iteration 4
Current scale = 1.0050000000000001
Pressure = 22620.034580
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 5
Current scale = 1.0075
Pressure = 2936.269804
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/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 = 6607.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6634.0103287669353
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: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 65649.537200
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -564.448470
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/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
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9726.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9733.2910329699971
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 47675.560100
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = -7137.424720
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = 28666.356700
Step reduced to 0.0025
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = 10172.098710
New scale = 1.0275
==============================
Iteration 5
Current scale = 1.0275
Pressure = 4404.772550
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/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
    2800 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14262.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14290.131606057443
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = -28696.009510
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -2185.769710
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/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
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3200 |        0 |        1 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2889.21 K
Uncertainty = 14391.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14410.189191547788
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = -15174.506250
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = 26455.079800
Step reduced to 0.0025
New scale = 1.0150000000000001
==============================
Iteration 3
Current scale = 1.0150000000000001
Pressure = 19344.984300
New scale = 1.0175
==============================
Iteration 4
Current scale = 1.0175
Pressure = -13340.818330
Step reduced to 0.00125
New scale = 1.01625
==============================
Iteration 5
Current scale = 1.01625
Pressure = 5328.153550
Step reduced to 0.000625
New scale = 1.0168750000000002
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0168750000000002
==============================
Iteration 1
Current scale = 1.0168750000000002
Pressure = 10581.893010
New scale = 1.0268750000000002
==============================
Iteration 2
Current scale = 1.0268750000000002
Pressure = -53027.120500
Step reduced to 0.005
New scale = 1.0218750000000003
==============================
Iteration 3
Current scale = 1.0218750000000003
Pressure = -23039.644740
New scale = 1.0168750000000004
==============================
Iteration 4
Current scale = 1.0168750000000004
Pressure = 11239.867520
Step reduced to 0.0025
New scale = 1.0193750000000004
==============================
Iteration 5
Current scale = 1.0193750000000004
Pressure = -8549.703018
Step reduced to 0.00125
New scale = 1.0181250000000004
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0181250000000004
==============================
Iteration 1
Current scale = 1.0181250000000004
Pressure = -214.867284
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 4176.346778
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = -7013.523834
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 21063.151500
Step reduced to 0.0025
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 12752.409660
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = 8885.167450
New scale = 1.0250000000000001
==============================
Iteration 5
Current scale = 1.0250000000000001
Pressure = -17404.022984
Step reduced to 0.00125
New scale = 1.0237500000000002
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/Dir_lammps
['W', 'C']
elements: ['W', 'C']
counts: [80, 40]
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 /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/Dir_lammps/summary.out
Collected 11 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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
    2800 |        4 |        0 |        4
    3200 |        0 |        2 |        2
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.54 K
Uncertainty = 812.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.5386141572740 810.15408758135811
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 2 2
3600 0 1 1
=== Find next job to run ===
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
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = -11911.696918
Step reduced to 0.005
New scale = 1.0187500000000003
==============================
Iteration 2
Current scale = 1.0187500000000003
Pressure = 11178.429310
Step reduced to 0.0025
New scale = 1.0212500000000002
==============================
Iteration 3
Current scale = 1.0212500000000002
Pressure = 13653.072100
New scale = 1.0237500000000002
==============================
Iteration 4
Current scale = 1.0237500000000002
Pressure = -5346.641792
Step reduced to 0.00125
New scale = 1.0225000000000002
==============================
Iteration 5
Current scale = 1.0225000000000002
Pressure = -1440.943603
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 10568.222670
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -53409.190700
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = -16918.715560
New scale = 1.0225000000000004
==============================
Iteration 4
Current scale = 1.0225000000000004
Pressure = 2217.085340
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/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/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
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2997.23 K
Uncertainty = 106.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.5834557336166 106.74391113809595
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
 current fit
           1   2997.5834557336166        106.74391113809595     
 possibilities:
 current fit
           0   2997.5834557336166        106.74391113809595     
 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  -11.594845        0.128506          998.322664   12.961634            -104.658807    0.00000029    up          8.450e-09              
1500/1  -11.522428        0.192435          1494.973335  13.116298            -5658.209185   0.00000096    up          5.100e-08              
2000/1  -11.430258        0.257341          1999.209865  13.239480            -2051.489801   0.00000055    up          1.600e-08              
2800/1  -11.258216        0.358363          2784.016205  13.454017            7490.951204    -0.00000506   down        4.460e-08              
2800/2  -11.252195        0.359476          2792.662700  13.445530            9771.612610    -0.00000029   down        7.490e-08              
2800/3  -11.249723        0.356432          2769.017395  13.423432            15546.288375   -0.00000470   down        8.770e-09              
2800/4  -11.243933        0.362203          2813.848925  13.521192            -968.211300    -0.00002789   down        1.240e-07              
3200/1  -10.802439        0.409407          3180.566025  14.261964            -5435.709640   0.00001872    up          5.220e-05              
3200/2  -10.797716        0.403765          3136.729030  14.290116            -5230.555472   0.00002176    up          4.100e-05              
3200/3  -10.795323        0.412089          3201.394510  14.350947            -9723.881835   0.00001017    up          4.670e-05              
3200/4  -10.796499        0.413885          3215.352095  14.320215            -9245.713755   0.00001296    up          1.500e-05              
3600/1  -10.692547        0.463344          3599.581690  14.593600            -10493.318452  0.00001474    up          7.030e-05              
500/1   -11.667121        0.064422          500.473931   12.840510            -1124.715846   -0.00000016   down        4.780e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/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
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2997.17 K
Uncertainty = 106.53 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/Dir_lammps/cost_table.out
Collected 61 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 61
Total wall time                 = 40:22:57
Total seconds                  = 145377
Total GPU hours                = 40.38
====================================
Submitted POSCAR 
W8 C4
1.0
   4.7563219999999999    0.0000000000000000    0.0000000000000000
   0.0000000000000000    5.2372649999999998    0.0000000000000000
   0.0000000000000000    0.0000000000000000    6.1110340000000001
W C
8 4
direct
   0.2448050000000000    0.0811870000000000    0.8764200000000000 W
   0.7448050000000001    0.9188130000000000    0.6235800000000000 W
   0.2551950000000000    0.5811870000000000    0.6235800000000000 W
   0.7551949999999999    0.4188130000000000    0.8764200000000000 W
   0.2448050000000000    0.5811870000000000    0.1235800000000000 W
   0.7448050000000001    0.4188130000000000    0.3764200000000000 W
   0.2551950000000000    0.0811870000000000    0.3764200000000000 W
   0.7551949999999999    0.9188130000000000    0.1235800000000000 W
   0.5000000000000000    0.7500000000000000    0.8782500000000000 C
   0.0000000000000000    0.2500000000000000    0.6217500000000000 C
   0.5000000000000000    0.2500000000000000    0.1217500000000000 C
   0.0000000000000000    0.7500000000000000    0.3782500000000000 C

Returned Output Files

No output files have been received yet.