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Job 9f0b3d75-095e-41f5-9d28-669639549211

Job Information

Name
Mo
MLP
MatterSim-v1.0.0-5M
Space group
Im-3m (229)
Materials Project
mp-aaaaaaez
Status
Completed
Worker
sc046-949877
Created
20260810 12:02:28
Updated
20260919 20:51:14

Melting Temperature

uMLIP: 2997 +/- 107 K
PBE-corrected MT: 2691 ± 96 K
R2SCAN-corrected MT: 2941 ± 106 K
Reported uncertainties are propagated standard errors from the solid/liquid enthalpy sampling and the uncorrected melting-temperature uncertainty.
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:
  -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
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/Dir_lammps
['Mo']
elements: ['Mo']
counts: [91]
solid atom IDs: 1:91
liquid atom IDs: 92:182
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 = -11009.558800
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 18509.202300
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 3553.093202
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 = 21357.093800
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -41397.473200
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -11131.920290
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 21357.117100
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 4760.109307
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 = 54221.388200
New scale = 1.0099999999999998
==============================
Iteration 2
Current scale = 1.0099999999999998
Pressure = -8528.712340
Step reduced to 0.005
New scale = 1.005
==============================
Iteration 3
Current scale = 1.005
Pressure = 21399.553190
Step reduced to 0.0025
New scale = 1.0074999999999998
==============================
Iteration 4
Current scale = 1.0074999999999998
Pressure = 5940.656910
New scale = 1.0099999999999998
==============================
Iteration 5
Current scale = 1.0099999999999998
Pressure = -8552.349290
Step reduced to 0.00125
New scale = 1.0087499999999998
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0087499999999998
==============================
Iteration 1
Current scale = 1.0087499999999998
Pressure = 29120.748160
New scale = 1.0187499999999998
==============================
Iteration 2
Current scale = 1.0187499999999998
Pressure = -26640.426060
Step reduced to 0.005
New scale = 1.01375
==============================
Iteration 3
Current scale = 1.01375
Pressure = 685.146370
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/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 = 6607.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6607.1414920028747
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: 1.01375
==============================
Iteration 1
Current scale = 1.01375
Pressure = 61845.880300
New scale = 1.02375
==============================
Iteration 2
Current scale = 1.02375
Pressure = 9452.911761
New scale = 1.03375
==============================
Iteration 3
Current scale = 1.03375
Pressure = -35143.499000
Step reduced to 0.005
New scale = 1.02875
==============================
Iteration 4
Current scale = 1.02875
Pressure = -11487.003329
New scale = 1.0237500000000002
==============================
Iteration 5
Current scale = 1.0237500000000002
Pressure = 9604.682590
Step reduced to 0.0025
New scale = 1.02625
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/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 = 9742.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9742.8847751285011
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: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 29499.657200
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = -14190.243610
Step reduced to 0.005
New scale = 1.0312500000000002
==============================
Iteration 3
Current scale = 1.0312500000000002
Pressure = 7607.344000
Step reduced to 0.0025
New scale = 1.0337500000000002
==============================
Iteration 4
Current scale = 1.0337500000000002
Pressure = -528.787770
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/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
    2800 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14267.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14281.136316162592
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: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 13444.389630
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = -20311.546026
Step reduced to 0.005
New scale = 1.0312500000000002
==============================
Iteration 3
Current scale = 1.0312500000000002
Pressure = -7566.856640
New scale = 1.0262500000000003
==============================
Iteration 4
Current scale = 1.0262500000000003
Pressure = 16964.802080
Step reduced to 0.0025
New scale = 1.0287500000000003
==============================
Iteration 5
Current scale = 1.0287500000000003
Pressure = 1114.139940
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/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 = 14368.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14370.394364308084
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: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = -1248.556920
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 5467.172830
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = -43666.666200
Step reduced to 0.005
New scale = 1.0312500000000002
==============================
Iteration 3
Current scale = 1.0312500000000002
Pressure = -18625.287150
New scale = 1.0262500000000003
==============================
Iteration 4
Current scale = 1.0262500000000003
Pressure = 3454.164802
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 3179.922862
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: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 4145.774120
Converged!
Now running full trajectory...

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2997.9832275089984
STD_LMP = 106.7652440144037
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -10.39794107
  PBE_energy_eV_per_atom = -10.54456834
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 8.91610972e-03 eV/atom
  SEM_PBE_solid = 9.29163130e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.91352445
  PBE_energy_eV_per_atom = -10.10976367
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 1.03316430e-02 eV/atom
  SEM_PBE_liquid = 9.61470529e-03 eV/atom
DH_LMP_raw_PBE = 0.48441662 eV/atom
DH_LMP_PBE = 0.48441662 eV/atom
DH_PBE = 0.43480467 eV/atom
STD_DH_LMP_PBE = 1.36469725e-02 eV/atom
STD_DH_PBE = 1.33707505e-02 eV/atom
COV_DH_PBE_LMP = 1.81709423e-04 (eV/atom)^2
DH_raw_PBE = 0.43480467 eV/atom
MT_PBE = 2690.94218946 K
STD_PBE = 96.35364217 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2997.9832275089984
STD_LMP = 106.7652440144037
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -10.39794107
  R2SCAN_energy_eV_per_atom = -25.65410327
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 8.91610972e-03 eV/atom
  SEM_R2SCAN_solid = 1.02957224e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.91352445
  R2SCAN_energy_eV_per_atom = -25.17891025
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 1.03316430e-02 eV/atom
  SEM_R2SCAN_liquid = 9.08290493e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.48441662 eV/atom
DH_LMP_R2SCAN = 0.48441662 eV/atom
DH_R2SCAN = 0.47519301 eV/atom
STD_DH_LMP_R2SCAN = 1.36469725e-02 eV/atom
STD_DH_R2SCAN = 1.37295689e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.84878238e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.47519301 eV/atom
MT_R2SCAN = 2940.89968036 K
STD_R2SCAN = 105.64270912 K
=== DFT corrections end ===
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 5937.832628
New scale = 1.0387500000000003
==============================
Iteration 2
Current scale = 1.0387500000000003
Pressure = -28756.803470
Step reduced to 0.005
New scale = 1.0337500000000004
==============================
Iteration 3
Current scale = 1.0337500000000004
Pressure = -13074.875143
New scale = 1.0287500000000005
==============================
Iteration 4
Current scale = 1.0287500000000005
Pressure = 5578.034090
Step reduced to 0.0025
New scale = 1.0312500000000004
==============================
Iteration 5
Current scale = 1.0312500000000004
Pressure = -8420.804412
Step reduced to 0.00125
New scale = 1.0300000000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 12438.612950
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -33416.958610
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -14103.306320
New scale = 1.0300000000000007
==============================
Iteration 4
Current scale = 1.0300000000000007
Pressure = 8428.277316
Step reduced to 0.0025
New scale = 1.0325000000000006
==============================
Iteration 5
Current scale = 1.0325000000000006
Pressure = -12303.854460
Step reduced to 0.00125
New scale = 1.0312500000000007
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/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          = 2998.30 K
Uncertainty = 106.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.3731681161589 106.60568326975525
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   2997.3731681161589        106.60568326975525     
 possibilities:
 current fit
           0   2997.3731681161589        106.60568326975525     
 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  -10.726263        0.130478          1014.996995  16.190782            -3211.840435   -0.00000052   down        2.500e-09           Im-3m (229)
1500/1  -10.644598        0.194150          1510.305360  16.468111            -18415.966550  0.00000362    up          1.900e-08           P1 (1)     
2000/1  -10.563214        0.255201          1985.232550  16.585358            -4554.713883   0.00000049    up          6.480e-08           P1 (1)     
2800/1  -10.389068        0.362871          2822.800270  16.886152            16091.676026   -0.00002278   down        6.320e-08           P1 (1)     
2800/2  -10.410876        0.361857          2814.913360  16.793859            21067.916955   -0.00001653   down        5.160e-08           P1 (1)     
2800/3  -10.358724        0.364256          2833.576745  17.078527            412.718510     -0.00003199   down        1.800e-07           P1 (1)     
2800/4  -10.402847        0.362193          2817.530940  16.815769            21322.821100   -0.00001622   down        8.030e-08           P1 (1)     
3200/1  -9.918983         0.409501          3185.544055  18.491825            -13930.029270  0.00001696    up          8.430e-05           P1 (1)     
3200/2  -9.919152         0.408655          3178.962900  18.470107            -13077.711837  0.00001818    up          1.000e-04           P1 (1)     
3200/3  -9.914335         0.411342          3199.860255  18.537290            -20002.645830  0.00001098    up          6.680e-05           P1 (1)     
3200/4  -9.924541         0.408259          3175.878025  18.521796            -18674.370595  0.00001098    up          7.440e-05           P1 (1)     
3600/1  -9.834785         0.460976          3585.968945  18.876562            -17956.102520  0.00001352    up          1.160e-04           P1 (1)     
500/1   -10.787288        0.062392          485.348629   16.030001            2144.440030    0.00000034    up          9.870e-09           Im-3m (229)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/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          = 2997.98 K
Uncertainty = 106.77 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/9f0b3d75-095e-41f5-9d28-669639549211/Mo/Dir_lammps/cost_table.out
Collected 60 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 60
Total wall time                 = 1:41:42
Total seconds                  = 6102
Total GPU hours                = 1.70
====================================
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.