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Job ecb8230d-669c-4c54-aa74-5f2289de0fe6

Job Information

Name
VN
MLP
MatterSim-v1.0.0-5M
Space group
P-6m2 (187)
Materials Project
mp-aaacfxyx
Status
Completed
Worker
sc046-949877
Created
20260810 12:02:58
Updated
20260919 20:52:00

Melting Temperature

uMLIP: 2319 +/- 112 K
PBE-corrected MT: 99 ± 2417 K unreliable
R2SCAN-corrected MT: 1142 ± 1535 K unreliable
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:
  -6.8347436399999992       -2.3676210800000002        7.9240506899999996     
   8.2016939999999998       -4.7352421600000003        5.2827004600000000     
   2.7338956199999993        9.4704843200000006        5.2827004600000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.729    10.844    11.184    87.408    89.641    91.470
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -5.7754443098687644E-002   6.7380183615135578E-002   1.9251481032895878E-002
  -2.2229743115031911E-002  -4.4459446834644333E-002   7.7804061507192185E-002
   6.9741045403051122E-002   4.4833529187675719E-002   3.9852025944600633E-002
In SUPER-cell, number of atoms:   76   76 total:  152
POSCAR_STRCT atoms = 152
Accepted radius = 11 with 152 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/Dir_lammps
['V', 'N']
elements: ['V', 'N']
counts: [76, 76]
solid atom IDs: 1:152
liquid atom IDs: 153:304
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 = -5483.939460
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 35519.227700
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 14626.407470
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -5483.922260
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 4464.771622
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 = 37082.218500
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -44794.467000
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -5112.950448
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 37082.225000
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 16102.863610
New scale = 1.00375
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 = 31479.977800
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -40265.198200
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -7415.011616
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 38380.357600
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 20201.867970
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 = 195131.946000
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = 142400.961000
New scale = 1.02875
==============================
Iteration 3
Current scale = 1.02875
Pressure = 83333.185900
New scale = 1.03875
==============================
Iteration 4
Current scale = 1.03875
Pressure = 24329.688200
New scale = 1.04875
==============================
Iteration 5
Current scale = 1.04875
Pressure = -12926.528820
Step reduced to 0.005
New scale = 1.0437500000000002
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/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 = 6607.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6627.3096381800642
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: 1.0437500000000002
==============================
Iteration 1
Current scale = 1.0437500000000002
Pressure = 88318.374600
New scale = 1.0537500000000002
==============================
Iteration 2
Current scale = 1.0537500000000002
Pressure = 30689.838800
New scale = 1.0637500000000002
==============================
Iteration 3
Current scale = 1.0637500000000002
Pressure = 18604.029000
New scale = 1.0737500000000002
==============================
Iteration 4
Current scale = 1.0737500000000002
Pressure = -8973.169160
Step reduced to 0.005
New scale = 1.0687500000000003
==============================
Iteration 5
Current scale = 1.0687500000000003
Pressure = 8028.703020
Step reduced to 0.0025
New scale = 1.0712500000000003
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/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 = 10788.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10833.007473905058
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: 1.0437500000000002
==============================
Iteration 1
Current scale = 1.0437500000000002
Pressure = 42042.048500
New scale = 1.0537500000000002
==============================
Iteration 2
Current scale = 1.0537500000000002
Pressure = 10712.089890
New scale = 1.0637500000000002
==============================
Iteration 3
Current scale = 1.0637500000000002
Pressure = -15297.871470
Step reduced to 0.005
New scale = 1.0587500000000003
==============================
Iteration 4
Current scale = 1.0587500000000003
Pressure = -7272.994326
New scale = 1.0537500000000004
==============================
Iteration 5
Current scale = 1.0537500000000004
Pressure = 13171.420180
Step reduced to 0.0025
New scale = 1.0562500000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/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 = 10870.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10860.050469937007
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: 1.0437500000000002
==============================
Iteration 1
Current scale = 1.0437500000000002
Pressure = 9359.296155
New scale = 1.0537500000000002
==============================
Iteration 2
Current scale = 1.0537500000000002
Pressure = -16989.409800
Step reduced to 0.005
New scale = 1.0487500000000003
==============================
Iteration 3
Current scale = 1.0487500000000003
Pressure = -3578.496900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0487500000000003
==============================
Iteration 1
Current scale = 1.0487500000000003
Pressure = -8575.819910
Step reduced to 0.005
New scale = 1.0437500000000004
==============================
Iteration 2
Current scale = 1.0437500000000004
Pressure = 16050.155600
Step reduced to 0.0025
New scale = 1.0462500000000003
==============================
Iteration 3
Current scale = 1.0462500000000003
Pressure = -13534.521140
Step reduced to 0.00125
New scale = 1.0450000000000004
==============================
Iteration 4
Current scale = 1.0450000000000004
Pressure = 1790.817340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 1541.476980
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: 1.0562500000000004
==============================
Iteration 1
Current scale = 1.0562500000000004

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2319.164794351789
STD_LMP = 112.64277993131168
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.33983474
  PBE_energy_eV_per_atom = -9.32852703
  N_solid_PBE = 5
  SEM_lammps_solid_PBE = 6.88491703e-03 eV/atom
  SEM_PBE_solid = 8.49199498e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.19158794
  PBE_energy_eV_per_atom = -9.20851495
  N_liquid_PBE = 3
  SEM_lammps_liquid_PBE = 2.67346882e-02 eV/atom
  SEM_PBE_liquid = 3.07296800e-02 eV/atom
DH_LMP_raw_PBE = 0.14824680 eV/atom
DH_LMP_PBE = 0.02948871 eV/atom
DH_PBE = 0.00125399 eV/atom
STD_DH_LMP_PBE = 2.76069852e-02 eV/atom
STD_DH_PBE = 3.18814556e-02 eV/atom
COV_DH_PBE_LMP = 8.63604350e-04 (eV/atom)^2
Cp_solid_PBE = 3.71119038e-04 eV/atom/K
Cp_liquid_PBE = 3.71119038e-04 eV/atom/K
Cp_avg_PBE = 3.71119038e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.12001209 eV/atom
MT_PBE = 98.62135920 K
STD_PBE = 2416.82263843 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2319.164794351789
STD_LMP = 112.64277993131168
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.33983474
  R2SCAN_energy_eV_per_atom = -12.44423872
  N_solid_R2SCAN = 5
  SEM_lammps_solid_R2SCAN = 6.88491703e-03 eV/atom
  SEM_R2SCAN_solid = 8.04886563e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.19158794
  R2SCAN_energy_eV_per_atom = -12.31095349
  N_liquid_R2SCAN = 3
  SEM_lammps_liquid_R2SCAN = 2.67346882e-02 eV/atom
  SEM_R2SCAN_liquid = 3.20155316e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.14824680 eV/atom
DH_LMP_R2SCAN = 0.02948871 eV/atom
DH_R2SCAN = 0.01452714 eV/atom
STD_DH_LMP_R2SCAN = 2.76069852e-02 eV/atom
STD_DH_R2SCAN = 3.30117933e-02 eV/atom
COV_DH_R2SCAN_LMP = 9.07550080e-04 (eV/atom)^2
Cp_solid_R2SCAN = 3.71119038e-04 eV/atom/K
Cp_liquid_R2SCAN = 3.71119038e-04 eV/atom/K
Cp_avg_R2SCAN = 3.71119038e-04 eV/atom/K
DeltaT_R2SCAN = 320.00 K
DH_raw_R2SCAN = 0.13328523 eV/atom
MT_R2SCAN = 1142.49926789 K
STD_R2SCAN = 1535.22725493 K
=== DFT corrections end ===
Pressure = -6110.987240
Step reduced to 0.005
New scale = 1.0512500000000005
==============================
Iteration 2
Current scale = 1.0512500000000005
Pressure = 13666.867900
Step reduced to 0.0025
New scale = 1.0537500000000004
==============================
Iteration 3
Current scale = 1.0537500000000004
Pressure = -891.548230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0537500000000004
==============================
Iteration 1
Current scale = 1.0537500000000004
Pressure = 2110.806438
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0537500000000004
==============================
Iteration 1
Current scale = 1.0537500000000004
Pressure = 5082.404470
New scale = 1.0637500000000004
==============================
Iteration 2
Current scale = 1.0637500000000004
Pressure = -11755.962580
Step reduced to 0.005
New scale = 1.0587500000000005
==============================
Iteration 3
Current scale = 1.0587500000000005
Pressure = -7524.803467
New scale = 1.0537500000000006
==============================
Iteration 4
Current scale = 1.0537500000000006
Pressure = 1718.199540
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        1 |        3 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2373.13 K
Uncertainty = 9562.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2373.1287594102000 9580.7610133869075
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 4
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
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0712500000000003
==============================
Iteration 1
Current scale = 1.0712500000000003
Pressure = 8683.537900
New scale = 1.0812500000000003
==============================
Iteration 2
Current scale = 1.0812500000000003
Pressure = -21282.006886
Step reduced to 0.005
New scale = 1.0762500000000004
==============================
Iteration 3
Current scale = 1.0762500000000004
Pressure = -10725.513450
New scale = 1.0712500000000005
==============================
Iteration 4
Current scale = 1.0712500000000005
Pressure = 4086.377346
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0712500000000005
==============================
Iteration 1
Current scale = 1.0712500000000005
Pressure = -3273.920120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0712500000000005
==============================
Iteration 1
Current scale = 1.0712500000000005
Pressure = 2252.813740
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
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 |        1 |        3 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2318.61 K
Uncertainty = 112.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2319.3798600614382 111.72586273625726
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 4
2800 0 4 4
 current fit
           1   2319.3798600614382        111.72586273625726     
 possibilities:
 current fit
           0   2319.3798600614382        111.72586273625726     
 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  -9.736965         0.128475          997.204639   8.873283             -2308.512390   0.00000071    up          9.430e-10           P-6m2 (187)
1500/1  -9.664722         0.192459          1493.845345  8.991368             -3129.104517   0.00000038    up          2.540e-09           P1 (1)     
2000/1  -9.388098         0.259684          2015.632445  9.640891             7460.158110    -0.00000894   down        2.470e-06           P1 (1)     
2000/2  -9.380221         0.258640          2007.528110  9.770228             11847.607360   -0.00000521   down        7.660e-07           P1 (1)     
2000/3  -9.349348         0.254828          1977.943825  9.858592             15783.981870   -0.00000380   down        5.490e-07           P1 (1)     
2000/4  -9.366232         0.254593          1976.115915  9.811223             16630.838745   -0.00000781   down        7.360e-07           P1 (1)     
2400/1  -9.145707         0.311640          2418.909110  10.482245            5082.295844    0.00000209    up          1.010e-05           P1 (1)     
2400/2  -9.187461         0.311545          2418.175120  10.706106            -32263.892720  -0.00000556   down        7.140e-06           P1 (1)     
2400/3  -9.227623         0.305584          2371.903065  10.195258            -698.617480    -0.00000638   down        2.330e-06           P1 (1)     
2400/4  -9.204213         0.306286          2377.350660  10.236405            625.959669     -0.00000119   down        7.770e-06           P1 (1)     
2800/1  -8.927856         0.360195          2795.785200  11.704189            2935.207388    0.00000831    up          5.790e-05           P1 (1)     
2800/2  -8.923096         0.356664          2768.380690  11.756197            -1089.518739   0.00000931    up          5.390e-05           P1 (1)     
2800/3  -8.933998         0.364571          2829.753660  11.683120            274.768380     0.00000766    up          5.510e-05           P1 (1)     
2800/4  -8.918732         0.354438          2751.099520  11.743261            4632.917722    0.00001005    up          5.430e-05           P1 (1)     
500/1   -9.805497         0.064568          501.166508   8.758907             -209.334777    0.00000020    up          6.030e-10           P1 (1)     
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
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 |        1 |        3 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2319.16 K
Uncertainty = 112.64 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/ecb8230d-669c-4c54-aa74-5f2289de0fe6/VN/Dir_lammps/cost_table.out
Collected 67 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 67
Total wall time                 = 3:01:23
Total seconds                  = 10883
Total GPU hours                = 3.02
====================================
Submitted POSCAR 
V1 N1
1.0
   2.7338976599999998   -0.0000000000000000    0.0000000000000000
  -1.3669493399999999    2.3676210800000002    0.0000000000000000
   0.0000000000000000    0.0000000000000000    2.6413502300000000
V N
1 1
direct
   0.0000183400000000    0.0000376800000000   -0.0000000000000000 V
   0.6666816600000000    0.3333623200000000    0.5000000000000000 N

Returned Output Files

No output files have been received yet.