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Job 99c8fb0c-ff0a-4897-9659-be4db707a313

Job Information

Name
ZrC
MLP
Allegro-OAM-L
Space group
Fm-3m (225)
Materials Project
mp-2795
Status
Completed
Worker
dt-login02.delta.ncsa.illinois.edu-678205
Created
20260605 17:27:39
Updated
20260622 14:33:46

Melting Temperature

uMLIP: 3798 +/- 106 K
PBE Correction: 3439 K
Expt Correction: 3416 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:
  -4.8100473000000008       -5.4419509100000001        8.3312548900000003     
  -2.8860283000000000       -8.1629263099999996       -8.3312457100000010     
   9.6200944800000006       -5.4419509200000000        3.3324970600000001     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.053    12.015    11.544    94.592    85.007    94.797
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -4.7792648927317445E-002  -1.7922283197798851E-002   7.4676073405658142E-002
  -4.6467423452098089E-002  -6.3364719474582568E-002  -4.2243127568423591E-002
   6.2084483977036045E-002  -5.1737070633786242E-002   1.5521121422232591E-002
In SUPER-cell, number of atoms:   58   58 total:  116
POSCAR_STRCT atoms = 116
Accepted radius = 11 with 116 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/Dir_lammps
['Zr', 'C']
elements: ['Zr', 'C']
counts: [58, 58]
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 = -6245.264630
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 22114.102500
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 7637.456300
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -6245.267140
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 622.158868
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 21725.579000
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -37159.530100
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -8987.771660
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 21725.600300
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 6145.162460
New scale = 1.00375
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 13747.644910
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -42621.087900
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -15566.583050
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 13747.781720
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = -1133.350465
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 23460.195600
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = -33146.989600
Step reduced to 0.005
New scale = 1.0112500000000002
==============================
Iteration 3
Current scale = 1.0112500000000002
Pressure = -6400.328673
New scale = 1.0062500000000003
==============================
Iteration 4
Current scale = 1.0062500000000003
Pressure = 23463.777100
Step reduced to 0.0025
New scale = 1.0087500000000003
==============================
Iteration 5
Current scale = 1.0087500000000003
Pressure = 7856.314993
New scale = 1.0112500000000002
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/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 = 6638.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6625.6677274397725
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: 1.0112500000000002
==============================
Iteration 1
Current scale = 1.0112500000000002
Pressure = 48528.834600
New scale = 1.0212500000000002
==============================
Iteration 2
Current scale = 1.0212500000000002
Pressure = -5510.894323
Step reduced to 0.005
New scale = 1.0162500000000003
==============================
Iteration 3
Current scale = 1.0162500000000003
Pressure = 19325.204920
Step reduced to 0.0025
New scale = 1.0187500000000003
==============================
Iteration 4
Current scale = 1.0187500000000003
Pressure = 13399.797180
New scale = 1.0212500000000002
==============================
Iteration 5
Current scale = 1.0212500000000002
Pressure = 2072.641529
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/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 = 9723.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9743.4836141665255
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: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = 83498.175800
New scale = 1.0312500000000002
==============================
Iteration 2
Current scale = 1.0312500000000002
Pressure = 42228.487300
New scale = 1.0412500000000002
==============================
Iteration 3
Current scale = 1.0412500000000002
Pressure = -3839.043002
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
    3600 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3687.32 K
Uncertainty = 12742.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12766.966455572730
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0412500000000002
==============================
Iteration 1
Current scale = 1.0412500000000002
Pressure = 61375.187500
New scale = 1.0512500000000002
==============================
Iteration 2
Current scale = 1.0512500000000002
Pressure = 44559.313830
New scale = 1.0612500000000002
==============================
Iteration 3
Current scale = 1.0612500000000002
Pressure = 2396.136570
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 |        1 |        0 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3690.31 K
Uncertainty = 17740.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17746.281142324740
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0612500000000002
==============================
Iteration 1
Current scale = 1.0612500000000002
Pressure = -18267.171200
Step reduced to 0.005
New scale = 1.0562500000000004
==============================
Iteration 2
Current scale = 1.0562500000000004
Pressure = 6717.520235
Step reduced to 0.0025
New scale = 1.0587500000000003
==============================
Iteration 3
Current scale = 1.0587500000000003
Pressure = -2373.282902
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
    3600 |        1 |        0 |        1
    4000 |        0 |        1 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3712.05 K
Uncertainty = 17741.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17761.374666753491
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0412500000000002
==============================
Iteration 1
Current scale = 1.0412500000000002
Pressure = 14715.597820
New scale = 1.0512500000000002
==============================
Iteration 2
Current scale = 1.0512500000000002
Pressure = -21275.698700
Step reduced to 0.005
New scale = 1.0462500000000003
==============================
Iteration 3
Current scale = 1.0462500000000003
Pressure = 7149.952800
Step reduced to 0.0025
New scale = 1.0487500000000003
==============================
Iteration 4
Current scale = 1.0487500000000003
Pressure = -28300.961380
Step reduced to 0.00125
New scale = 1.0475000000000003
==============================
Iteration 5
Current scale = 1.0475000000000003
Pressure = -18307.622879
New scale = 1.0462500000000003
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0462500000000003
==============================
Iteration 1
Current scale = 1.0462500000000003
Pressure = -13275.126580
Step reduced to 0.005
New scale = 1.0412500000000005
==============================
Iteration 2
Current scale = 1.0412500000000005
Pressure = -1046.704540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0412500000000005
==============================
Iteration 1
Current scale = 1.0412500000000005
Pressure = 15127.742960
New scale = 1.0512500000000005
==============================
Iteration 2
Current scale = 1.0512500000000005
Pressure = -7922.080902
Step reduced to 0.005
New scale = 1.0462500000000006
==============================
Iteration 3
Current scale = 1.0462500000000006
Pressure = -10337.414510
New scale = 1.0412500000000007
==============================
Iteration 4
Current scale = 1.0412500000000007
Pressure = 36802.373290
Step reduced to 0.0025
New scale = 1.0437500000000006
==============================
Iteration 5
Current scale = 1.0437500000000006
Pressure = 19506.487220
New scale = 1.0462500000000006
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0587500000000003
==============================
Iteration 1
Current scale = 1.0587500000000003
Pressure = 2621.764117
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0587500000000003
==============================
Iteration 1
Current scale = 1.0587500000000003
Pressure = -1869.453909
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0587500000000003
==============================
Iteration 1
Current scale = 1.0587500000000003
Pressure = -5037.203789
Step reduced to 0.005
New scale = 1.0537500000000004
==============================
Iteration 2
Current scale = 1.0537500000000004
Pressure = 4762.398937
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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 |        1 |        0 |        1
    3600 |        4 |        0 |        4
    4000 |        0 |        4 |        4
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3797.75 K
Uncertainty = 105.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3797.8757082152247 105.65746004002783
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 0 4 4
4400 0 1 1
 current fit
           1   3797.8757082152247        105.65746004002783     
 possibilities:
 current fit
           0   3797.8757082152247        105.65746004002783     
 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  -9.566373         0.129260          1004.325526  13.483844            -1762.413118   0.00000008    up          1.110e-09              
1500/1  -9.495992         0.192600          1496.467925  13.639921            93.451591      0.00000001    up          2.900e-09              
2000/1  -9.423713         0.258687          2009.956615  13.822116            -1230.717216   0.00000022    up          7.920e-09              
2800/1  -9.257391         0.362154          2813.871245  14.284254            -5192.881116   -0.00000461   down        2.740e-07              
3600/1  -8.939369         0.458535          3562.734700  15.301823            -11008.048821  -0.00000061   down        1.920e-07              
3600/2  -8.941616         0.470906          3658.857960  15.311193            -6628.396395   -0.00000665   down        2.000e-07              
3600/3  -8.924684         0.464171          3606.527130  15.474397            -22721.491155  -0.00000556   down        4.150e-07              
3600/4  -8.988727         0.467760          3634.410840  15.008062            6406.488648    -0.00000251   down        6.500e-07              
4000/1  -8.532212         0.501606          3897.393075  15.957248            27239.587035   0.00003772    up          3.000e-05              
4000/2  -8.461630         0.492124          3823.719210  16.186980            23746.480860   0.00004549    up          2.160e-05              
4000/3  -8.407816         0.509656          3959.941720  16.430862            21441.469455   0.00004028    up          8.460e-05              
4000/4  -8.354646         0.507369          3942.172965  16.543139            24952.175150   0.00005057    up          7.780e-05              
4400/1  -8.244865         0.563617          4379.206675  17.390548            8387.280120    0.00001074    up          1.360e-04              
500/1   -9.632585         0.063909          496.563426   13.316246            -159.342567    0.00000013    up          6.040e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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 |        1 |        0 |        1
    3600 |        4 |        0 |        4
    4000 |        0 |        4 |        4
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3797.22 K
Uncertainty = 105.58 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/Dir_lammps/cost_table.out
Collected 64 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 64
Total wall time                 = 15:12:36
Total seconds                  = 54756
Total GPU hours                = 15.21
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3797.2205474684633
STD_LMP = 105.58281407467756
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.95999267
  PBE_energy_eV_per_atom = -9.03890186
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.40188114
  PBE_energy_eV_per_atom = -8.52235544
DH_LMP_raw_PBE = 0.55811153 eV/atom
DH_LMP_PBE = 0.44041943 eV/atom
DH_PBE = 0.39885432 eV/atom
Cp_solid_PBE = 2.05875104e-04 eV/atom/K
Cp_liquid_PBE = 3.82585399e-04 eV/atom/K
Cp_avg_PBE = 2.94230251e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.51654642 eV/atom
MT_PBE = 3438.85331047 K
Submitted POSCAR 
Zr1 C1
1.0
   2.8860283400000002   -0.0000000100000000    1.6662485300000001
   0.9620094400000000    2.7209754400000001    1.6662485300000001
  -0.0000000200000000   -0.0000000100000000    3.3325001200000002
Zr C
1 1
direct
  -0.0000000000000000    0.0000000000000000    0.0000000000000000 Zr
   0.5000000000000000    0.5000000000000000    0.5000000000000000 C

Returned Output Files

No output files have been received yet.