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Job c29edc23-8e55-475b-8d26-be6762ff99aa

Job Information

Name
Hf4CN3
MLP
MatterSim-v1.0.0-5M
Space group
R-3m (166)
Materials Project
mp-aaacrrfs
Status
Completed
Worker
sc036-2293533
Created
20260918 21:58:05
Updated
20261015 15:11:28

Melting Temperature

uMLIP: 3520 +/- 111 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit

Melting Thermodynamics

Method / sample set ΔH ΔS estimate
uMLIP (PBE sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
PBE
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
uMLIP (R2SCAN sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
R2SCAN
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)

ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.

ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.

Reported heat-capacity estimates

Sample set Cp,solid Cp,liquid
uMLIP (PBE sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)
uMLIP (R2SCAN sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)

Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.

uMLIP volumes at melting

Vsolid [ų/atom] Vliquid [ų/atom] ΔV [ų/atom]
— — —
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:
  -1.2275321000000048       -1.6069704799999998        13.862540450000001     
   10.533641369999998       -11.248793360000001        1.3411700000000000E-003
   10.288134950000000        9.6418228799999994        2.7738492600000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.009    15.411    14.370    90.022    87.059    88.629
In UNIT-cell, number of atoms:    4    1    3 total:     8
Inverse Matrix is:
  -1.0077682294257536E-002   4.4590373544929361E-002   5.0342488753374673E-002
  -9.4286207121335244E-003  -4.7143103560667636E-002   4.7143103560667622E-002
   7.0151485569781125E-002  -1.5164219686864086E-003   9.9227552981627099E-003
In SUPER-cell, number of atoms:  132   33   99 total:  264
POSCAR_STRCT atoms = 264
Accepted radius = 14 with 264 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/Dir_lammps
['Hf', 'C', 'N']
elements: ['Hf', 'C', 'N']
counts: [132, 33, 99]
solid atom IDs: 1:264
liquid atom IDs: 265:528
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 = -5746.654230
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 25253.743100
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 9502.220030
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -5746.678210
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 1789.272891
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 = 27574.612000
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -35189.015500
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -4905.012980
Converged!
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 = 24811.702500
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -35580.536100
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -6290.535760
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 24718.906300
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 9617.891030
New scale = 1.00875
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00875
==============================
Iteration 1
Current scale = 1.00875
Pressure = 47222.055700
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = -8420.197410
Step reduced to 0.005
New scale = 1.0137500000000002
==============================
Iteration 3
Current scale = 1.0137500000000002
Pressure = 19303.541530
Step reduced to 0.0025
New scale = 1.01625
==============================
Iteration 4
Current scale = 1.01625
Pressure = 1221.084420
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/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 = 6615.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6634.6319233832101
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: 1.01625
==============================
Iteration 1
Current scale = 1.01625
Pressure = 145207.495000
New scale = 1.02625
==============================
Iteration 2
Current scale = 1.02625
Pressure = 99573.640200
New scale = 1.0362500000000001
==============================
Iteration 3
Current scale = 1.0362500000000001
Pressure = 45147.997500
New scale = 1.0462500000000001
==============================
Iteration 4
Current scale = 1.0462500000000001
Pressure = 7863.007580
New scale = 1.0562500000000001
==============================
Iteration 5
Current scale = 1.0562500000000001
Pressure = -4454.522070
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/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 = 9743.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9722.6932792784955
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: 1.0562500000000001
==============================
Iteration 1
Current scale = 1.0562500000000001
Pressure = 32623.635400
New scale = 1.0662500000000001
==============================
Iteration 2
Current scale = 1.0662500000000001
Pressure = 1346.781210
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/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 = 14316.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14246.547017812120
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: 1.0562500000000001
==============================
Iteration 1
Current scale = 1.0562500000000001
Pressure = 16020.559959
New scale = 1.0662500000000001
==============================
Iteration 2
Current scale = 1.0662500000000001
Pressure = -19912.069930
Step reduced to 0.005
New scale = 1.0612500000000002
==============================
Iteration 3
Current scale = 1.0612500000000002
Pressure = -6082.057710
New scale = 1.0562500000000004
==============================
Iteration 4
Current scale = 1.0562500000000004
Pressure = 7530.443580
Step reduced to 0.0025
New scale = 1.0587500000000003
==============================
Iteration 5
Current scale = 1.0587500000000003
Pressure = -3665.555880
Converged!
Now running full trajectory...
Completed!
==============================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 3519.1561155836866
STD_LMP = 111.8171957221334
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 = 3519.1561155836866
STD_LMP = 111.8171957221334
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 ===
Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/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
    3200 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3278.76 K
Uncertainty = 13813.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13782.430462011285
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0587500000000003
==============================
Iteration 1
Current scale = 1.0587500000000003
Pressure = -8042.998300
Step reduced to 0.005
New scale = 1.0537500000000004
==============================
Iteration 2
Current scale = 1.0537500000000004
Pressure = 6554.276860
Step reduced to 0.0025
New scale = 1.0562500000000004
==============================
Iteration 3
Current scale = 1.0562500000000004
Pressure = 9218.153249
New scale = 1.0587500000000003
==============================
Iteration 4
Current scale = 1.0587500000000003
Pressure = 6896.609950
New scale = 1.0612500000000002
==============================
Iteration 5
Current scale = 1.0612500000000002
Pressure = -8428.251980
Step reduced to 0.00125
New scale = 1.0600000000000003
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 1744.265220
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -7101.668740
Step reduced to 0.005
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = 6807.190123
Step reduced to 0.0025
New scale = 1.0575000000000003
==============================
Iteration 3
Current scale = 1.0575000000000003
Pressure = -3294.680990
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0662500000000001
==============================
Iteration 1
Current scale = 1.0662500000000001
Pressure = -6721.423920
Step reduced to 0.005
New scale = 1.0612500000000002
==============================
Iteration 2
Current scale = 1.0612500000000002
Pressure = 13060.368594
Step reduced to 0.0025
New scale = 1.0637500000000002
==============================
Iteration 3
Current scale = 1.0637500000000002
Pressure = 806.778360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0637500000000002
==============================
Iteration 1
Current scale = 1.0637500000000002
Pressure = 3744.781150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0637500000000002
==============================
Iteration 1
Current scale = 1.0637500000000002
Pressure = 11622.897890
New scale = 1.0737500000000002
==============================
Iteration 2
Current scale = 1.0737500000000002
Pressure = -9980.172700
Step reduced to 0.005
New scale = 1.0687500000000003
==============================
Iteration 3
Current scale = 1.0687500000000003
Pressure = -11358.436340
New scale = 1.0637500000000004
==============================
Iteration 4
Current scale = 1.0637500000000004
Pressure = 8818.269430
Step reduced to 0.0025
New scale = 1.0662500000000004
==============================
Iteration 5
Current scale = 1.0662500000000004
Pressure = -4345.169770
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 3
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 |        4 |        0 |        4
    3600 |        1 |        3 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3580.90 K
Uncertainty = 10242.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3580.9031413758421 10248.968987893953
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 1 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0662500000000004
==============================
Iteration 1
Current scale = 1.0662500000000004
Pressure = 21964.275388
New scale = 1.0762500000000004
==============================
Iteration 2
Current scale = 1.0762500000000004
Pressure = -5531.800760
Step reduced to 0.005
New scale = 1.0712500000000005
==============================
Iteration 3
Current scale = 1.0712500000000005
Pressure = 3807.021730
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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
    2800 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        1 |      3 |        4
    4000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3579.78 K
Uncertainty = 10818.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3579.7819168637184 10878.648762893507
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
4000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0712500000000005
==============================
Iteration 1
Current scale = 1.0712500000000005
Pressure = 13873.218810
New scale = 1.0812500000000005
==============================
Iteration 2
Current scale = 1.0812500000000005
Pressure = -17875.700250
Step reduced to 0.005
New scale = 1.0762500000000006
==============================
Iteration 3
Current scale = 1.0762500000000006
Pressure = -6681.876982
New scale = 1.0712500000000007
==============================
Iteration 4
Current scale = 1.0712500000000007
Pressure = -5341.763749
New scale = 1.0662500000000008
==============================
Iteration 5
Current scale = 1.0662500000000008
Pressure = 15780.618600
Step reduced to 0.0025
New scale = 1.0687500000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0687500000000008
==============================
Iteration 1
Current scale = 1.0687500000000008
Pressure = 3499.657310
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0687500000000008
==============================
Iteration 1
Current scale = 1.0687500000000008
Pressure = 9289.182500
New scale = 1.0787500000000008
==============================
Iteration 2
Current scale = 1.0787500000000008
Pressure = -12515.385780
Step reduced to 0.005
New scale = 1.0737500000000009
==============================
Iteration 3
Current scale = 1.0737500000000009
Pressure = 1614.166500
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
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 |        4 |        0 |        4
    3600 |        1 |        3 |        4
    4000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3519.97 K
Uncertainty = 110.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3520.0373763765347 110.18227372612169
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
4000 0 4 4
 current fit
           1   3520.0373763765347        110.18227372612169     
 possibilities:
 current fit
           0   3520.0373763765347        110.18227372612169     
 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  -10.723845        0.129154          1001.077451  12.240937            -1921.846011   0.00000008    up          6.610e-09           R-3m (166)
1500/1  -10.657878        0.193393          1498.993495  12.409745            -4198.875407   0.00000079    up          3.930e-09           C2/m (12) 
2000/1  -10.540124        0.255449          1979.987025  12.582956            9310.184845    -0.00000100   down        3.040e-09           P1 (1)    
2800/1  -10.402234        0.365781          2835.175690  12.928212            11298.517348   -0.00003767   down        3.960e-07           P1 (1)    
3200/1  -10.235225        0.417886          3239.042265  13.678400            -34650.036100  -0.00003527   down        8.340e-07           P1 (1)    
3200/2  -10.308890        0.418829          3246.347810  13.442468            -27807.455375  -0.00004767   down        1.460e-06           P1 (1)    
3200/3  -10.287747        0.421522          3267.226125  13.464283            -25000.546850  -0.00004291   down        1.450e-07           P1 (1)    
3200/4  -10.325498        0.418878          3246.726875  13.376120            -26497.084170  -0.00004561   down        4.840e-07           P1 (1)    
3600/1  -9.987798         0.473842          3672.759680  14.616516            -25578.965950  -0.00001255   down        4.180e-06           P1 (1)    
3600/2  -10.031838        0.471674          3655.956805  14.489713            -34195.011750  -0.00002025   down        5.950e-06           P1 (1)    
3600/3  -10.061150        0.473917          3673.336030  14.384578            -43453.299000  -0.00002523   down        3.380e-06           P1 (1)    
3600/4  -10.125724        0.468450          3630.960615  14.031811            -24600.222500  -0.00003029   down        2.410e-07           P1 (1)    
4000/1  -9.770258         0.514781          3990.077130  15.238626            2478.539685    0.00000461    up          1.680e-05           P1 (1)    
4000/2  -9.802254         0.513933          3983.506365  15.140877            1973.320015    0.00000328    up          1.260e-05           P1 (1)    
4000/3  -9.800064         0.515829          3998.199605  15.195960            -2824.883026   0.00000217    up          1.270e-05           P1 (1)    
4000/4  -9.740672         0.511872          3967.527430  15.400996            10699.085320   0.00000631    up          1.820e-05           P1 (1)    
500/1   -10.787285        0.064720          501.642593   12.075016            35.249371      -0.00000013   down        2.420e-09           P1 (1)    
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
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 |        4 |        0 |        4
    3600 |        1 |        3 |        4
    4000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3519.16 K
Uncertainty = 111.82 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/Dir_lammps/cost_table.out
Collected 76 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns)  = 76
Total wall time                 = 3:43:38
Total seconds                  = 13418
Total GPU hours                = 3.73
====================================
Submitted POSCAR 
Hf4 C1 N3
1.0
  10.5336413699999998   -1.6069704800000000    0.0013411700000000
  10.5336413699999998    1.6069704800000000    0.0013411700000000
  10.2881349499999999    0.0000000000000000    2.7738492600000000
Hf C N
4 1 3
direct
   0.8742142300000000    0.8742142300000000    0.8742142300000000 Hf
   0.1257857700000000    0.1257857700000000    0.1257857700000000 Hf
   0.3743206800000000    0.3743206800000000    0.3743206800000000 Hf
   0.6256793200000000    0.6256793200000000    0.6256793200000000 Hf
  -0.0000000000000000   -0.0000000000000000    0.0000000000000000 C
   0.2484438800000000    0.2484438800000000    0.2484438800000000 N
   0.5000000000000000    0.5000000000000000    0.5000000000000000 N
   0.7515561200000000    0.7515561200000000    0.7515561200000000 N

Returned Output Files

No output files have been received yet.