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Job ceeda45b-f21f-4078-9b3a-2768fe0b2c3f

Job Information

Name
Be3N2
MLP
MatterSim-v1.0.0-5M
Space group
Ia-3 (206)
Materials Project
mp-aaaabbdh
Status
Completed
Worker
sc032-3979191
Created
20260914 04:39:31
Updated
20260919 20:51:41

Melting Temperature

uMLIP: 2197 +/- 108 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:
   2.0000000002795559E-006   11.494026280000000        7.0386249700000008     
  -9.9541219900000009       -5.7470131400000000        7.0386289499999997     
   9.9541199900000006       -5.7470131400000000        7.0386269600000002     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.478    13.478    13.478    95.216    95.216    95.216
In UNIT-cell, number of atoms:   24   16 total:    40
Inverse Matrix is:
   4.7338115204770884E-009  -5.0230447608721231E-002   5.0230457076344270E-002
   5.8001151612863927E-002  -2.9000554767356326E-002  -2.9000572247898350E-002
   4.7357721218590235E-002   4.7357721218590235E-002   4.7357721218590235E-002
In SUPER-cell, number of atoms:  216  144 total:  360
POSCAR_STRCT atoms = 360
Accepted radius = 14 with 360 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/ceeda45b-f21f-4078-9b3a-2768fe0b2c3f/Be24N16/Dir_lammps
['Be', 'N']
elements: ['Be', 'N']
counts: [216, 144]
solid atom IDs: 1:360
liquid atom IDs: 361:720
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 = 28217.459300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -26374.194000
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -1210.753772
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 49554.905500
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -3738.232336
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 71638.426600
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 39847.910800
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = 6090.073479
New scale = 1.0450000000000002
==============================
Iteration 4
Current scale = 1.0450000000000002
Pressure = -58222.917000
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 5
Current scale = 1.0400000000000003
Pressure = -4742.491200
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 47014.098560
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 17784.082900
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = -6191.043300
Step reduced to 0.005
New scale = 1.0550000000000004
==============================
Iteration 4
Current scale = 1.0550000000000004
Pressure = 12208.825310
Step reduced to 0.0025
New scale = 1.0575000000000003
==============================
Iteration 5
Current scale = 1.0575000000000003
Pressure = 5270.154859
New scale = 1.0600000000000003
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/ceeda45b-f21f-4078-9b3a-2768fe0b2c3f/Be24N16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ceeda45b-f21f-4078-9b3a-2768fe0b2c3f/Be24N16/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 = 6628.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6632.1382291540986
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: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 50006.267900
New scale = 1.0700000000000003
==============================
Iteration 2
Current scale = 1.0700000000000003
Pressure = 26180.487100
New scale = 1.0800000000000003
==============================
Iteration 3
Current scale = 1.0800000000000003
Pressure = 8719.649500
New scale = 1.0900000000000003
==============================
Iteration 4
Current scale = 1.0900000000000003
Pressure = -4374.430620
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ceeda45b-f21f-4078-9b3a-2768fe0b2c3f/Be24N16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ceeda45b-f21f-4078-9b3a-2768fe0b2c3f/Be24N16/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 = 10800.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10810.867963810815
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: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 16755.650100
New scale = 1.0700000000000003
==============================
Iteration 2
Current scale = 1.0700000000000003
Pressure = 3925.408360
Converged!
Now running full trajectory...

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 2197.3359386214847
STD_LMP = 107.51039699072705
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 = 2197.3359386214847
STD_LMP = 107.51039699072705
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!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ceeda45b-f21f-4078-9b3a-2768fe0b2c3f/Be24N16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ceeda45b-f21f-4078-9b3a-2768fe0b2c3f/Be24N16/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2049.89 K
Uncertainty = 10861.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10863.003851654228
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -3357.605581
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -12471.400540
Step reduced to 0.005
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = 7237.898590
Step reduced to 0.0025
New scale = 1.0575000000000003
==============================
Iteration 3
Current scale = 1.0575000000000003
Pressure = -6486.815687
Step reduced to 0.00125
New scale = 1.0562500000000004
==============================
Iteration 4
Current scale = 1.0562500000000004
Pressure = 4309.252600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0562500000000004
==============================
Iteration 1
Current scale = 1.0562500000000004
Pressure = -0.242860
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = -2404.105400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = -5090.161220
Step reduced to 0.005
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = 7386.745690
Step reduced to 0.0025
New scale = 1.0675000000000003
==============================
Iteration 3
Current scale = 1.0675000000000003
Pressure = -3823.823250
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0675000000000003
==============================
Iteration 1
Current scale = 1.0675000000000003
Pressure = 5187.871400
New scale = 1.0775000000000003
==============================
Iteration 2
Current scale = 1.0775000000000003
Pressure = -15631.317649
Step reduced to 0.005
New scale = 1.0725000000000005
==============================
Iteration 3
Current scale = 1.0725000000000005
Pressure = -7420.232410
New scale = 1.0675000000000006
==============================
Iteration 4
Current scale = 1.0675000000000006
Pressure = 5205.002460
Step reduced to 0.0025
New scale = 1.0700000000000005
==============================
Iteration 5
Current scale = 1.0700000000000005
Pressure = -2020.313720
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ceeda45b-f21f-4078-9b3a-2768fe0b2c3f/Be24N16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ceeda45b-f21f-4078-9b3a-2768fe0b2c3f/Be24N16/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2197.23 K
Uncertainty = 107.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2197.2092818357905 107.84541091205860
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
 current fit
           1   2197.2092818357905        107.84541091205860     
 possibilities:
 current fit
           0   2197.2092818357905        107.84541091205860     
 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  -6.482658         0.129079          999.985661   7.095373             1775.140024    -0.00000040   down        7.550e-08           P1 (1)
1500/1  -6.366964         0.195145          1511.805860  7.427559             -4658.300962   -0.00000452   down        8.760e-07           P1 (1)
2000/1  -6.207625         0.256811          1989.541950  8.030109             -4493.442987   -0.00000270   down        2.310e-06           P1 (1)
2000/2  -6.231396         0.260609          2018.961990  7.865514             -6101.365570   -0.00000527   down        1.430e-06           P1 (1)
2000/3  -6.237812         0.260925          2021.413745  7.898788             -40235.583400  -0.00000748   down        1.160e-06           P1 (1)
2000/4  -6.238235         0.262110          2030.588525  7.874609             -30179.260150  -0.00000457   down        2.880e-07           P1 (1)
2400/1  -6.098600         0.307551          2382.623995  8.406946             -7041.535944   0.00000002    up          8.220e-06           P1 (1)
2400/2  -6.094684         0.310209          2403.215830  8.459402             -13627.853430  -0.00000061   down        8.060e-06           P1 (1)
2400/3  -6.097781         0.312182          2418.507300  8.396359             434.584860     -0.00000099   down        1.140e-05           P1 (1)
2400/4  -6.098397         0.311745          2415.114830  8.404389             -4719.433224   -0.00000267   down        6.140e-06           P1 (1)
2800/1  -5.931303         0.360971          2796.479125  9.236459             19946.300790   0.00000209    up          5.640e-05           P1 (1)
500/1   -6.570049         0.064836          502.294268   6.938423             -2108.040053   0.00000016    up          1.210e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/ceeda45b-f21f-4078-9b3a-2768fe0b2c3f/Be24N16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ceeda45b-f21f-4078-9b3a-2768fe0b2c3f/Be24N16/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2197.34 K
Uncertainty = 107.51 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/ceeda45b-f21f-4078-9b3a-2768fe0b2c3f/Be24N16/Dir_lammps/cost_table.out
Collected 48 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 48
Total wall time                 = 5:25:21
Total seconds                  = 19521
Total GPU hours                = 5.42
====================================
Submitted POSCAR 
Be24 N16
1.0
   6.6360806600000002    0.0000000000000000   -2.3462096500000000
  -3.3180393300000000    5.7470131400000000   -2.3462096500000000
  -0.0000000000000000   -0.0000000000000000    7.0386269600000002
Be N
24 16
direct
   0.5265372500000000    0.7662163400000001    0.5309326599999999 Be
   0.9956045900000000    0.9690673400000001    0.7352836800000000 Be
   0.2603219100000000    0.7647163200000000    0.7337836599999999 Be
   0.5043954100000000    0.2396780900000000    0.9734627500000000 Be
   0.9690673400000001    0.7352836800000000    0.9956045900000000 Be
   0.7337836599999999    0.2603219100000000    0.7647163200000000 Be
   0.2396780900000000    0.9734627500000000    0.5043954100000000 Be
   0.5309326599999999    0.5265372500000000    0.7662163400000001 Be
   0.7662163400000001    0.5309326599999999    0.5265372500000000 Be
   0.7352836800000000    0.9956045900000000    0.9690673400000001 Be
   0.7647163200000000    0.7337836599999999    0.2603219100000000 Be
   0.9734627500000000    0.5043954100000000    0.2396780900000000 Be
   0.4734627500000000    0.2337836600000000    0.4690673400000000 Be
   0.0043954100000000    0.0309326600000000    0.2647163200000000 Be
   0.7396780900000000    0.2352836800000000    0.2662163400000000 Be
   0.4956045900000000    0.7603219100000000    0.0265372500000000 Be
   0.0309326600000000    0.2647163200000000    0.0043954100000000 Be
   0.2662163400000000    0.7396780900000000    0.2352836800000000 Be
   0.7603219100000000    0.0265372500000000    0.4956045900000000 Be
   0.4690673400000000    0.4734627500000000    0.2337836600000000 Be
   0.2337836600000000    0.4690673400000000    0.4734627500000000 Be
   0.2647163200000000    0.0043954100000000    0.0309326600000000 Be
   0.2352836800000000    0.2662163400000000    0.7396780900000000 Be
   0.0265372500000000    0.4956045900000000    0.7603219100000000 Be
   0.2500000000000000    0.2287565200000000    0.9787565200000000 N
   0.2712434800000000    0.5212434800000000    0.7500000000000000 N
   0.5212434800000000    0.7500000000000000    0.2712434800000000 N
   0.2287565200000000    0.9787565200000000    0.2500000000000000 N
   0.9787565200000000    0.2500000000000000    0.2287565200000000 N
   0.7500000000000000    0.2712434800000000    0.5212434800000000 N
   0.7500000000000000    0.7712434800000000    0.0212434800000000 N
   0.7287565200000000    0.4787565200000000    0.2500000000000000 N
   0.4787565200000000    0.2500000000000000    0.7287565200000000 N
   0.7712434800000000    0.0212434800000000    0.7500000000000000 N
   0.0212434800000000    0.7500000000000000    0.7712434800000000 N
   0.2500000000000000    0.7287565200000000    0.4787565200000000 N
   0.5000000000000000    0.5000000000000000    0.5000000000000000 N
   0.0000000000000000    0.0000000000000000    0.5000000000000000 N
   0.5000000000000000    0.0000000000000000    0.0000000000000000 N
   0.0000000000000000    0.5000000000000000    0.0000000000000000 N

Returned Output Files

No output files have been received yet.