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Job ad9ad9ee-22fc-4965-95a0-c2bbcf25333b

Job Information

Name
Mo2C
MLP
Allegro-OAM-L
Space group
Space group: tol=0.02: P1 (1) tol=0.05: P1 (1) tol=0.1: P1 (1) tol=0.2: P1 (1) tol=0.5: None tol=1.0: None Symmetrized lattice: [[1.11525634e+01 0.00000000e+00 0.00000000e+00] [7.77458899e-16 1.26968674e+01 0.00000000e+00] [1.53587064e-15 1.53587064e-15 2.50826710e+01]]
Materials Project
mp-aaaaachs
Status
Completed
Worker
sc016-1076240
Created
20260731 11:45:58
Updated
20260813 15:44:57

Melting Temperature

uMLIP: 2599 +/- 109 K
PBE Correction: 2387 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        12.105204980000000     
   4.7285431000000004        10.419514039999999        0.0000000000000000     
  -9.4570862000000009        5.2097570199999996        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.105    11.442    10.797    85.560    90.000    90.000
In UNIT-cell, number of atoms:    8    4 total:    12
Inverse Matrix is:
   0.0000000000000000        4.2296325902157886E-002  -8.4592651804315772E-002
  -0.0000000000000000        7.6779012622742226E-002   3.8389506311371113E-002
   8.2609092671473289E-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
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/ad9ad9ee-22fc-4965-95a0-c2bbcf25333b/Mo8C4/Dir_lammps
['Mo', 'C']
elements: ['Mo', 'C']
counts: [80, 40]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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 = -15401.571860
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 18597.695260
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 1228.734733
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 = 30448.681300
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -41737.398600
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -5250.523850
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 32368.248300
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 12747.100160
New scale = 1.0025
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 = 58728.109100
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -18228.339619
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = 15623.268420
Step reduced to 0.0025
New scale = 1.01
==============================
Iteration 4
Current scale = 1.01
Pressure = 11539.439430
New scale = 1.0125
==============================
Iteration 5
Current scale = 1.0125
Pressure = -12135.705330
Step reduced to 0.00125
New scale = 1.01125
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.01125
==============================
Iteration 1
Current scale = 1.01125
Pressure = 39005.781550
New scale = 1.02125
==============================
Iteration 2
Current scale = 1.02125
Pressure = -17175.753542
Step reduced to 0.005
New scale = 1.01625
==============================
Iteration 3
Current scale = 1.01625
Pressure = 12343.040330
Step reduced to 0.0025
New scale = 1.01875
==============================
Iteration 4
Current scale = 1.01875
Pressure = -4747.155510
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/ad9ad9ee-22fc-4965-95a0-c2bbcf25333b/Mo8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ad9ad9ee-22fc-4965-95a0-c2bbcf25333b/Mo8C4/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 = 6615.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6630.8686380063582
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: 1.01875
==============================
Iteration 1
Current scale = 1.01875
Pressure = 40883.711600
New scale = 1.02875
==============================
Iteration 2
Current scale = 1.02875
Pressure = -10394.839477
Step reduced to 0.005
New scale = 1.0237500000000002
==============================
Iteration 3
Current scale = 1.0237500000000002
Pressure = 16855.893090
Step reduced to 0.0025
New scale = 1.02625
==============================
Iteration 4
Current scale = 1.02625
Pressure = -5461.524380
Step reduced to 0.00125
New scale = 1.0250000000000001
==============================
Iteration 5
Current scale = 1.0250000000000001
Pressure = 15273.913200
Step reduced to 0.000625
New scale = 1.0256250000000002
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ad9ad9ee-22fc-4965-95a0-c2bbcf25333b/Mo8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ad9ad9ee-22fc-4965-95a0-c2bbcf25333b/Mo8C4/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 = 10817.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10784.800738098656
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: 1.01875
==============================
Iteration 1
Current scale = 1.01875
Pressure = 24221.962800
New scale = 1.02875
==============================
Iteration 2
Current scale = 1.02875
Pressure = -30188.287830
Step reduced to 0.005
New scale = 1.0237500000000002
==============================
Iteration 3
Current scale = 1.0237500000000002
Pressure = -7772.418800
New scale = 1.0187500000000003
==============================
Iteration 4
Current scale = 1.0187500000000003
Pressure = 21657.295000
Step reduced to 0.0025
New scale = 1.0212500000000002
==============================
Iteration 5
Current scale = 1.0212500000000002
Pressure = 12073.448520
New scale = 1.0237500000000002
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ad9ad9ee-22fc-4965-95a0-c2bbcf25333b/Mo8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ad9ad9ee-22fc-4965-95a0-c2bbcf25333b/Mo8C4/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 = 10435.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10440.633281755856
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 = -8143.948500
Step reduced to 0.005
New scale = 1.0187500000000003
==============================
Iteration 2
Current scale = 1.0187500000000003
Pressure = 25092.504500
Step reduced to 0.0025
New scale = 1.0212500000000002
==============================
Iteration 3
Current scale = 1.0212500000000002
Pressure = 4567.939762
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = 9346.642470
New scale = 1.0312500000000002
==============================
Iteration 2
Current scale = 1.0312500000000002
Pressure = -33918.289790
Step reduced to 0.005
New scale = 1.0262500000000003
==============================
Iteration 3
Current scale = 1.0262500000000003
Pressure = -21178.807100
New scale = 1.0212500000000004
==============================
Iteration 4
Current scale = 1.0212500000000004
Pressure = 7110.229290
Step reduced to 0.0025
New scale = 1.0237500000000004
==============================
Iteration 5
Current scale = 1.0237500000000004
Pressure = 2028.708020
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0237500000000004
==============================
Iteration 1
Current scale = 1.0237500000000004
Pressure = 794.348433
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: 1.0256250000000002
==============================
Iteration 1
Current scale = 1.0256250000000002
Pressure = 15693.194500
New scale = 1.0356250000000002
==============================
Iteration 2
Current scale = 1.0356250000000002
Pressure = -37310.204030
Step reduced to 0.005
New scale = 1.0306250000000003
==============================
Iteration 3
Current scale = 1.0306250000000003
Pressure = -13374.199251
New scale = 1.0256250000000005
==============================
Iteration 4
Current scale = 1.0256250000000005
Pressure = 7387.230318
Step reduced to 0.0025
New scale = 1.0281250000000004
==============================
Iteration 5
Current scale = 1.0281250000000004
Pressure = 1811.568010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0281250000000004
==============================
Iteration 1
Current scale = 1.0281250000000004
Pressure = -2537.608970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0281250000000004
==============================
Iteration 1
Current scale = 1.0281250000000004
Pressure = -4159.760642
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ad9ad9ee-22fc-4965-95a0-c2bbcf25333b/Mo8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ad9ad9ee-22fc-4965-95a0-c2bbcf25333b/Mo8C4/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          = 2598.58 K
Uncertainty = 109.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2598.8007767630347 108.83419709341608
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   2598.8007767630347        108.83419709341608     
 possibilities:
 current fit
           0   2598.8007767630347        108.83419709341608     
 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  -10.256139        0.128590          998.979724   12.815409            -1316.330824  0.00000069    up          3.930e-09           P1 (1)
1500/1  -10.144379        0.190685          1481.374910  12.993560            -758.521204   -0.00000036   down        1.410e-07           P1 (1)
2000/1  -10.067690        0.259166          2013.383180  13.046347            21685.359100  -0.00001021   down        4.590e-08           P1 (1)
2400/1  -9.815383         0.307974          2392.561060  13.528829            4506.090892   -0.00000520   down        3.000e-06           P1 (1)
2400/2  -10.004209        0.307185          2386.433660  13.221736            18459.167055  -0.00002344   down        3.520e-08           P1 (1)
2400/3  -9.986647         0.310781          2414.364325  13.249041            15356.442485  -0.00002508   down        6.100e-08           P1 (1)
2400/4  -9.939834         0.313967          2439.119960  13.432207            -4376.373261  -0.00002509   down        6.810e-08           P1 (1)
2800/1  -9.682288         0.357723          2779.045955  13.858400            10.070377     0.00000411    up          1.810e-05           P1 (1)
2800/2  -9.664506         0.360548          2800.988070  13.833125            5291.887695   0.00000910    up          1.210e-05           P1 (1)
2800/3  -9.715581         0.357437          2776.825865  13.795713            2725.912478   -0.00000431   down        6.030e-06           P1 (1)
2800/4  -9.652780         0.353413          2745.564840  13.789081            14343.337994  0.00001356    up          1.700e-05           P1 (1)
500/1   -10.346598        0.063190          490.904218   12.662532            967.847760    0.00000003    up          3.220e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/ad9ad9ee-22fc-4965-95a0-c2bbcf25333b/Mo8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ad9ad9ee-22fc-4965-95a0-c2bbcf25333b/Mo8C4/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          = 2599.09 K
Uncertainty = 109.14 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/ad9ad9ee-22fc-4965-95a0-c2bbcf25333b/Mo8C4/Dir_lammps/cost_table.out
Collected 55 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 55
Total wall time                 = 9:56:56
Total seconds                  = 35816
Total GPU hours                = 9.95
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2599.0856174042488
STD_LMP = 109.13799190492459
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.94739927
  PBE_energy_eV_per_atom = -10.06162599
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.67083990
  PBE_energy_eV_per_atom = -9.80090533
DH_LMP_raw_PBE = 0.27655938 eV/atom
DH_LMP_PBE = 0.19402151 eV/atom
DH_PBE = 0.17818279 eV/atom
Cp_solid_PBE = 2.06344669e-04 eV/atom/K
Cp_liquid_PBE = 2.06344669e-04 eV/atom/K
Cp_avg_PBE = 2.06344669e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.26072065 eV/atom
MT_PBE = 2386.91226481 K
Submitted POSCAR 
Mo8 C4
1.0
   4.7285431000000004   -0.0000000000000000    0.0000000000000000
   0.0000000000000000    5.2097570199999996    0.0000000000000000
   0.0000000000000000    0.0000000000000000    6.0526024899999999
Mo C
8 4
direct
   0.2455484900000000    0.0795088700000000    0.1220236400000000 Mo
   0.7455484900000000    0.9204911300000000    0.3779763600000000 Mo
   0.2544515100000000    0.5795088700000000    0.3779763600000000 Mo
   0.7544515100000000    0.4204911300000000    0.1220236400000000 Mo
   0.2455484900000000    0.5795088700000000    0.8779763600000000 Mo
   0.7455484900000000    0.4204911300000000    0.6220236400000000 Mo
   0.2544515100000000    0.0795088700000000    0.6220236400000000 Mo
   0.7544515100000000    0.9204911300000000    0.8779763600000000 Mo
   0.5000000000000000    0.7500000000000000    0.1225193000000000 C
   0.0000000000000000    0.2500000000000000    0.3774807000000000 C
   0.5000000000000000    0.2500000000000000    0.8774807000000000 C
   0.0000000000000000    0.7500000000000000    0.6225193000000000 C

Returned Output Files

No output files have been received yet.