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Job 8ececdf0-9d81-41de-8dde-abf62948c8d1

Job Information

Name
Si3N4
MLP
MatterSim-v1.0.0-5M
Space group
P6_3/m (176)
Materials Project
mp-aaaaabma
Status
Completed
Worker
sc032-3979191
Created
20260909 21:18:50
Updated
20260919 20:50:56

Melting Temperature

uMLIP: 2997 +/- 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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
   0.0000000000000000        0.0000000000000000       -14.525995399999999     
  -1.9599999996344764E-006   13.171457859999999        0.0000000000000000     
   15.209088400000001        1.9599999999999999E-006   0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.526    13.171    15.209    90.000    90.000    90.000
In UNIT-cell, number of atoms:    6    8 total:    14
Inverse Matrix is:
   0.0000000000000000       -9.7840584935191315E-009   6.5750160279164457E-002
   0.0000000000000000        7.5921740070767005E-002   9.7840584916944868E-009
  -6.8842098077492170E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:  120  160 total:  280
POSCAR_STRCT atoms = 280
Accepted radius = 14 with 280 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/Dir_lammps
['Si', 'N']
elements: ['Si', 'N']
counts: [120, 160]
solid atom IDs: 1:280
liquid atom IDs: 281:560
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 = 6625.183464
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -49652.296000
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -22524.436100
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 6625.141980
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -7994.056670
Step reduced to 0.00125
New scale = 1.0012500000000002
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0012500000000002
==============================
Iteration 1
Current scale = 1.0012500000000002
Pressure = 11858.365590
New scale = 1.0112500000000002
==============================
Iteration 2
Current scale = 1.0112500000000002
Pressure = -46635.921000
Step reduced to 0.005
New scale = 1.0062500000000003
==============================
Iteration 3
Current scale = 1.0062500000000003
Pressure = -18017.151500
New scale = 1.0012500000000004
==============================
Iteration 4
Current scale = 1.0012500000000004
Pressure = 11857.781660
Step reduced to 0.0025
New scale = 1.0037500000000004
==============================
Iteration 5
Current scale = 1.0037500000000004
Pressure = -3406.627309
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0037500000000004
==============================
Iteration 1
Current scale = 1.0037500000000004
Pressure = 25161.047800
New scale = 1.0137500000000004
==============================
Iteration 2
Current scale = 1.0137500000000004
Pressure = 2658.597866
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0137500000000004
==============================
Iteration 1
Current scale = 1.0137500000000004
Pressure = 37905.737990
New scale = 1.0237500000000004
==============================
Iteration 2
Current scale = 1.0237500000000004
Pressure = 8751.503590
New scale = 1.0337500000000004
==============================
Iteration 3
Current scale = 1.0337500000000004
Pressure = -7123.221480
Step reduced to 0.005
New scale = 1.0287500000000005
==============================
Iteration 4
Current scale = 1.0287500000000005
Pressure = -3486.072390
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/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 = 6617.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6634.4783940845000
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: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = 33128.444600
New scale = 1.0387500000000005
==============================
Iteration 2
Current scale = 1.0387500000000005
Pressure = 14963.933000
New scale = 1.0487500000000005
==============================
Iteration 3
Current scale = 1.0487500000000005
Pressure = -744.785005
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/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 = 9749.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9741.7358386709566
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: 1.0487500000000005
==============================
Iteration 1
Current scale = 1.0487500000000005
Pressure = 14412.370100
New scale = 1.0587500000000005
==============================
Iteration 2
Current scale = 1.0587500000000005
Pressure = -1159.292533
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/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 = 14290.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14290.921947998419
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: 1.0487500000000005
==============================
Iteration 1
Current scale = 1.0487500000000005
Pressure = 10032.496910
New scale = 1.0587500000000005
==============================
Iteration 2
Current scale = 1.0587500000000005
Pressure = -7237.527074
Step reduced to 0.005
New scale = 1.0537500000000006
==============================
Iteration 3
Current scale = 1.0537500000000006
Pressure = -3190.384630
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/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 = 14399.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14368.011248852064
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: 1.0487500000000005
==============================
Iteration 1
Current scale = 1.0487500000000005
Pressure = -6602.314410
Step reduced to 0.005
New scale = 1.0437500000000006
==============================
Iteration 2
Current scale = 1.0437500000000006
Pressure = -794.745360
Converged!
Now running full trajectory...

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 2997.777511719075
STD_LMP = 106.84108875078452
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_solid_PBE = 0
  SEM_lammps_solid_PBE = N/A
  SEM_PBE_solid = N/A
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_liquid_PBE = 0
  SEM_lammps_liquid_PBE = N/A
  SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A

=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 2997.777511719075
STD_LMP = 106.84108875078452
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_solid_R2SCAN = 0
  SEM_lammps_solid_R2SCAN = N/A
  SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_liquid_R2SCAN = 0
  SEM_lammps_liquid_R2SCAN = N/A
  SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0437500000000006
==============================
Iteration 1
Current scale = 1.0437500000000006
Pressure = -4285.776580
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0437500000000006
==============================
Iteration 1
Current scale = 1.0437500000000006
Pressure = -3422.725940
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: 1.0537500000000006
==============================
Iteration 1
Current scale = 1.0537500000000006
Pressure = 1062.168720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0537500000000006
==============================
Iteration 1
Current scale = 1.0537500000000006
Pressure = 1531.404204
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0537500000000006
==============================
Iteration 1
Current scale = 1.0537500000000006
Pressure = -10032.102141
Step reduced to 0.005
New scale = 1.0487500000000007
==============================
Iteration 2
Current scale = 1.0487500000000007
Pressure = 3702.931090
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/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          = 2997.55 K
Uncertainty = 106.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.4866250859554 106.61042098192026
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   2997.4866250859554        106.61042098192026     
 possibilities:
 current fit
           0   2997.4866250859554        106.61042098192026     
 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  -8.045030         0.128998          999.753508   10.748178            -3302.994541   -0.00000007   down        8.210e-09           P6_3/m (176)
1500/1  -7.869326         0.191959          1487.718035  10.855517            9319.096940    -0.00000755   down        1.090e-07                       
2000/1  -7.668931         0.258511          2003.504670  11.365315            8831.776135    -0.00000470   down        6.510e-08           P1 (1)      
2800/1  -7.466252         0.363694          2818.695990  11.918195            -3076.006582   -0.00001058   down        2.800e-06           P1 (1)      
2800/2  -7.498167         0.365343          2831.470245  11.933188            -2130.727345   -0.00001189   down        1.110e-06           P1 (1)      
2800/3  -7.499749         0.367023          2844.489885  11.797938            -6062.688946   -0.00001376   down        1.130e-06           P1 (1)      
2800/4  -7.506173         0.362113          2806.440695  11.933685            -2210.737676   -0.00001181   down        1.040e-06           P1 (1)      
3200/1  -7.304644         0.415480          3220.046225  12.397220            -3431.030704   -0.00000563   down        6.300e-06           P1 (1)      
3200/2  -7.241130         0.414652          3213.627995  12.684813            -1479.704506   0.00000462    up          2.770e-05           P1 (1)      
3200/3  -7.329260         0.414083          3209.212400  12.530053            -13664.709865  -0.00000646   down        5.550e-06           P1 (1)      
3200/4  -7.308614         0.413205          3202.408600  12.514583            2018.838105    -0.00000942   down        1.510e-05           P1 (1)      
3600/1  -7.102080         0.457787          3547.931775  12.809665            9404.494614    0.00000742    up          3.090e-05           P1 (1)      
500/1   -8.113314         0.064641          500.982690   10.649258            1989.934349    0.00000003    up          5.810e-10           P6_3/m (176)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/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          = 2997.78 K
Uncertainty = 106.84 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/Dir_lammps/cost_table.out
Collected 45 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 45
Total wall time                 = 3:02:25
Total seconds                  = 10945
Total GPU hours                = 3.04
====================================
Submitted POSCAR 
Si6 N8
1.0
   7.6045442000000003    0.0000009800000000    0.0000000000000000
  -3.8022730800000000    6.5857284399999996   -0.0000000000000000
  -0.0000000000000000   -0.0000000000000000    2.9051990800000000
Si N
6 8
direct
   0.2310824200000000    0.8249461400000000    0.7500000000000000 Si
   0.4061362700000000    0.2310824200000000    0.2500000000000000 Si
   0.8249461400000000    0.5938637300000000    0.2500000000000000 Si
   0.1750538600000000    0.4061362700000000    0.7500000000000000 Si
   0.5938637300000000    0.7689175800000000    0.7500000000000000 Si
   0.7689175800000000    0.1750538600000000    0.2500000000000000 Si
   0.3333330000000000    0.6666670000000000    0.7500000000000000 N
   0.6666670000000000    0.3333330000000000    0.2500000000000000 N
   0.9691944800000000    0.6698533900000000    0.7500000000000000 N
   0.2993400800000000    0.9691944800000000    0.2500000000000000 N
   0.6698533900000000    0.7006599200000000    0.2500000000000000 N
   0.3301466100000000    0.2993400800000000    0.7500000000000000 N
   0.0308055200000000    0.3301466100000000    0.2500000000000000 N
   0.7006599200000000    0.0308055200000000    0.7500000000000000 N

Returned Output Files

No output files have been received yet.