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Job 4842432c-6be7-4d2f-9b74-e643f641207f

Job Information

Name
Ni
MLP
MatterSim-v1.0.0-5M
Space group
Fm-3m (225)
Materials Project
mp-aaaaaaax
Status
Completed
Worker
sc046-949877
Created
20260810 12:01:59
Updated
20260919 20:50:13

Melting Temperature

uMLIP: 1725 +/- 34 K
PBE-corrected MT: 1526 ± 35 K
R2SCAN-corrected MT: 1708 ± 38 K
Reported uncertainties are propagated standard errors from the solid/liquid enthalpy sampling and the uncorrected melting-temperature uncertainty.
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit
SLUSCHI Output
Download SLUSCHI.out 
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
   4.2561666799999998        0.0000000000000000       -9.8291953900000006     
   9.2216951399999996       -4.0127537599999998        3.6859482899999998     
  -3.5468039000000000       -10.031884399999999       -1.2286494499999998     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.711    10.711    10.711    88.492    91.508    88.492
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
   3.4138499991428560E-002   8.0325881770335311E-002  -3.2130352708134129E-002
  -1.4199681067157128E-003  -3.2659386938166890E-002  -8.6618414608582994E-002
  -8.6955322375710895E-002   3.4782128950284354E-002  -1.3912851580113746E-002
In SUPER-cell, number of atoms:  117 total:  117
POSCAR_STRCT atoms = 117
Accepted radius = 11 with 117 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps
['Ni']
elements: ['Ni']
counts: [117]
solid atom IDs: 1:117
liquid atom IDs: 118:234
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 = 11346.564550
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -35250.187200
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -12726.862600
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 11346.565870
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -891.119980
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 55992.859700
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = 5731.992142
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = -39556.005800
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = -19192.718970
New scale = 1.0125000000000004
==============================
Iteration 5
Current scale = 1.0125000000000004
Pressure = 5725.888269
Step reduced to 0.0025
New scale = 1.0150000000000003
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 46969.993500
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 4546.327758
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 41003.976900
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 2618.688480
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1514.74 K
Uncertainty = 7245.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7246.2911841483192
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -16876.537100
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 3881.030105
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1539.20 K
Uncertainty = 7280.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7272.2155895542173
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 15250.808110
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -24468.269300
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = -5716.963360
New scale = 1.0250000000000006
==============================
Iteration 4
Current scale = 1.0250000000000006
Pressure = 13374.208600
Step reduced to 0.0025
New scale = 1.0275000000000005
==============================
Iteration 5
Current scale = 1.0275000000000005
Pressure = 2027.161003
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/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
    1625 |        1 |        0 |        1
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1655.45 K
Uncertainty = 7011.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1655.4482070000001 7017.6273247438294
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 5585.647410
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = -34220.792700
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = -9841.908536
New scale = 1.0275000000000007
==============================
Iteration 4
Current scale = 1.0275000000000007
Pressure = 3736.436788
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = 8630.875300
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = -35686.224100
Step reduced to 0.005
New scale = 1.0325000000000009
==============================
Iteration 3
Current scale = 1.0325000000000009
Pressure = -10803.312150
New scale = 1.027500000000001
==============================
Iteration 4
Current scale = 1.027500000000001
Pressure = 1618.670817
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.027500000000001
==============================
Iteration 1
Current scale = 1.027500000000001
Pressure = 1408.929174
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 2584.009968
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 2613.807893
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -642.673418
Converged!
Now running full trajectory...

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1724.9803187689954
STD_LMP = 33.626575390598866
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.53043137
  PBE_energy_eV_per_atom = -5.26671058
  N_solid_PBE = 5
  SEM_lammps_solid_PBE = 1.42358809e-02 eV/atom
  SEM_PBE_solid = 1.32091180e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.31902208
  PBE_energy_eV_per_atom = -5.07943284
  N_liquid_PBE = 3
  SEM_lammps_liquid_PBE = 5.46463993e-03 eV/atom
  SEM_PBE_liquid = 5.52120065e-03 eV/atom
DH_LMP_raw_PBE = 0.21140929 eV/atom
DH_LMP_PBE = 0.20920741 eV/atom
DH_PBE = 0.18507585 eV/atom
STD_DH_LMP_PBE = 1.52486916e-02 eV/atom
STD_DH_PBE = 1.43165797e-02 eV/atom
COV_DH_PBE_LMP = 2.15618907e-04 (eV/atom)^2
Cp_solid_PBE = 2.20188034e-05 eV/atom/K
Cp_liquid_PBE = 2.20188034e-05 eV/atom/K
Cp_avg_PBE = 2.20188034e-05 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.18727773 eV/atom
MT_PBE = 1526.00813990 K
STD_PBE = 35.42599955 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 1724.9803187689954
STD_LMP = 33.626575390598866
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -5.53043137
  R2SCAN_energy_eV_per_atom = -11.65247358
  N_solid_R2SCAN = 5
  SEM_lammps_solid_R2SCAN = 1.42358809e-02 eV/atom
  SEM_R2SCAN_solid = 1.44298154e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -5.31902208
  R2SCAN_energy_eV_per_atom = -11.44312357
  N_liquid_R2SCAN = 3
  SEM_lammps_liquid_R2SCAN = 5.46463993e-03 eV/atom
  SEM_R2SCAN_liquid = 4.68843245e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.21140929 eV/atom
DH_LMP_R2SCAN = 0.20920741 eV/atom
DH_R2SCAN = 0.20714813 eV/atom
STD_DH_LMP_R2SCAN = 1.52486916e-02 eV/atom
STD_DH_R2SCAN = 1.51723753e-02 eV/atom
COV_DH_R2SCAN_LMP = 2.28769098e-04 (eV/atom)^2
Cp_solid_R2SCAN = 2.20188034e-05 eV/atom/K
Cp_liquid_R2SCAN = 2.20188034e-05 eV/atom/K
Cp_avg_R2SCAN = 2.20188034e-05 eV/atom/K
DeltaT_R2SCAN = 100.00 K
DH_raw_R2SCAN = 0.20935001 eV/atom
MT_R2SCAN = 1708.00095450 K
STD_R2SCAN = 38.17894618 K
=== DFT corrections end ===
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/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
    1625 |        4 |        0 |        4
    1750 |        1 |        3 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1746.11 K
Uncertainty = 6047.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1746.1089854639999 6047.8986444741531
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 1 3 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -8061.865573
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 7449.108340
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = 867.085510
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/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
    1625 |        4 |        0 |        4
    1750 |        1 |        3 |        4
    1875 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1745.05 K
Uncertainty = 93.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1745.5224213421816 94.617301085332926
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 1 3 4
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
187running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 8026.160240
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -32239.112700
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -16897.051200
New scale = 1.0325000000000006
==============================
Iteration 4
Current scale = 1.0325000000000006
Pressure = 3713.529440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 3995.677734
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 825.190315
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1625 |        4 |        0 |        4
    1750 |        1 |        3 |        4
    1875 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1724.80 K
Uncertainty = 33.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1724.6643253494078 33.688740168825163
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 1 3 4
1875 0 4 4
2000 0 1 1
 current fit
           1   1724.6643253494078        33.688740168825163     
 possibilities:
 current fit
           0   1724.6643253494078        33.688740168825163     
 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  -5.636815         0.128318          996.974145   11.237745            -5526.946724   0.00000064    up          2.060e-08           P1 (1)
1500/1  -5.569020         0.194914          1514.395485  11.312482            18611.204350   -0.00000435   down        1.200e-07           P1 (1)
1625/1  -5.545459         0.208273          1618.182315  11.344532            24844.933050   -0.00000600   down        1.360e-07           P1 (1)
1625/2  -5.543281         0.213307          1657.295010  11.429953            12054.244410   -0.00001680   down        2.140e-07           P1 (1)
1625/3  -5.479958         0.210003          1631.624655  11.609865            7880.607005    -0.00000645   down        9.400e-07           P1 (1)
1625/4  -5.551009         0.212821          1653.519340  11.353003            21476.424550   -0.00000672   down        1.080e-07           P1 (1)
1750/1  -5.324474         0.223985          1740.260435  12.202929            -835.812680    0.00000930    up          3.340e-05           P1 (1)
1750/2  -5.522247         0.229176          1780.593690  11.484535            14516.180100   -0.00001248   down        3.880e-08           P1 (1)
1750/3  -5.322915         0.224096          1741.125135  12.277109            -10039.526115  0.00000558    up          2.130e-05           P1 (1)
1750/4  -5.318167         0.226362          1758.730675  12.317704            -12048.138365  0.00000317    up          2.960e-05           P1 (1)
1875/1  -5.297332         0.237310          1843.786005  12.301886            560.784120     0.00001070    up          3.490e-05           P1 (1)
1875/2  -5.296636         0.236980          1841.224850  12.351358            -6049.861399   0.00000844    up          4.180e-05           P1 (1)
1875/3  -5.290591         0.240331          1867.263165  12.397712            -8429.162900   0.00000775    up          5.180e-05           P1 (1)
1875/4  -5.286016         0.242869          1886.981970  12.469165            -15104.767835  0.00000448    up          4.400e-05           P1 (1)
2000/1  -5.256698         0.254676          1978.718340  12.571024            -12981.799100  0.00000525    up          4.800e-05           P1 (1)
500/1   -5.707975         0.064290          499.503513   10.988109            -52.690232     -0.00000010   down        4.850e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1625 |        4 |        0 |        4
    1750 |        1 |        3 |        4
    1875 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1724.98 K
Uncertainty = 33.63 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps/cost_table.out
Collected 58 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns)  = 58
Total wall time                 = 2:09:26
Total seconds                  = 7766
Total GPU hours                = 2.16
====================================
Submitted POSCAR 
Ni1
1.0
   2.1280833399999999   -0.0000000000000000    1.2286494299999999
   0.7093607800000000    2.0063768799999999    1.2286494299999999
  -0.0000000000000000   -0.0000000000000000    2.4572988499999999
Ni
1
direct
  -0.0000000000000000   -0.0000000000000000    0.0000000000000000 Ni

Returned Output Files

No output files have been received yet.