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Job f08cbb55-9ff9-4313-a81c-701f34863b67

Job Information

Name
NaCl
MLP
PET-MAD-S-v1.5
Space group
Fm-3m (225)
Materials Project
mp-22862
Status
Completed
Worker
sc031-726093
Created
20260529 15:43:28
Updated
20260622 14:34:17

Melting Temperature

uMLIP: 1437 +/- 34 K
PBE Correction: 1124 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 = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
  -4.5626879999999996        6.4526120000000002       -7.9028039999999997     
  -9.1253720000000005       -6.4526120000000002       -3.9999999970063982E-006
  -4.5626879999999996        6.4526120000000002        7.9028039999999997     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.176    11.176    11.176    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -3.6528167390066146E-002  -7.3056371757575594E-002  -3.6528204367509441E-002
   5.1658672331042675E-002  -5.1658681901504230E-002   5.1658646184028587E-002
  -6.3268682862437184E-002   0.0000000000000000        6.3268682862437184E-002
In SUPER-cell, number of atoms:   32   32 total:   64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/f08cbb55-9ff9-4313-a81c-701f34863b67/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [32, 32]
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 = 11130.399740
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 4479.582242
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 16882.769580
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 10835.959766
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = 5057.856770
New scale = 1.04
==============================
Iteration 4
Current scale = 1.04
Pressure = 864.072593
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 12413.895598
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 8893.403100
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = 5687.871100
New scale = 1.07
==============================
Iteration 4
Current scale = 1.07
Pressure = 3721.014790
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 19100.907320
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 15645.182122
New scale = 1.09
==============================
Iteration 3
Current scale = 1.09
Pressure = 13237.451200
New scale = 1.1
==============================
Iteration 4
Current scale = 1.1
Pressure = 11481.490490
New scale = 1.11
==============================
Iteration 5
Current scale = 1.11
Pressure = 9342.320290
New scale = 1.12
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/f08cbb55-9ff9-4313-a81c-701f34863b67/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f08cbb55-9ff9-4313-a81c-701f34863b67/NaCl/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1007.98 K
Uncertainty = 7585.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7600.4662787751322
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 7814.788350
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 3753.614160
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f08cbb55-9ff9-4313-a81c-701f34863b67/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f08cbb55-9ff9-4313-a81c-701f34863b67/NaCl/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
    1250 |        1 |        0 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1274.99 K
Uncertainty = 7342.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.9873009999999 7332.3823450770906
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 257.949287
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f08cbb55-9ff9-4313-a81c-701f34863b67/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f08cbb55-9ff9-4313-a81c-701f34863b67/NaCl/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
    1250 |        1 |        0 |        1
    1375 |        1 |        0 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1387.72 K
Uncertainty = 7126.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1387.7171264999999 7132.6678038739874
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 576.040259
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 1864.645696
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 917.251930
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 5573.005860
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 2042.970144
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 1408.514462
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 2136.745378
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f08cbb55-9ff9-4313-a81c-701f34863b67/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f08cbb55-9ff9-4313-a81c-701f34863b67/NaCl/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
    1250 |        1 |        0 |        1
    1375 |        4 |        0 |        4
    1500 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1437.40 K
Uncertainty = 33.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1437.1254059079051 33.631915976520411
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 0 4 4
2000 0 1 1
 current fit
           1   1437.1254059079051        33.631915976520411     
 possibilities:
 current fit
           0   1437.1254059079051        33.631915976520411     
 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  -3.614865         0.128937          1005.357328  25.403016            -667.116366   0.00000087    up          1.130e-07           P1 (1)
1250/1  -3.555190         0.161083          1256.008190  26.964487            437.157620    0.00000385    up          4.170e-08           P1 (1)
1375/1  -3.482966         0.174551          1361.017385  28.366606            4680.969424   0.00000897    up          2.140e-06           P1 (1)
1375/2  -3.496619         0.175786          1370.646730  28.045212            4663.584325   0.00000798    up          1.490e-06           P1 (1)
1375/3  -3.487110         0.174185          1358.164160  28.367253            3928.676323   0.00000568    up          2.420e-06           P1 (1)
1375/4  -3.502246         0.175702          1369.992545  28.098716            3637.724336   0.00000614    up          6.190e-07           P1 (1)
1500/1  -3.414982         0.186468          1453.938610  29.634667            8614.004865   0.00001408    up          7.050e-05           P1 (1)
1500/2  -3.407086         0.192308          1499.471330  31.412977            5269.369083   0.00000411    up          9.360e-05           P1 (1)
1500/3  -3.402048         0.187627          1462.976975  30.650676            7190.928865   0.00000883    up          1.190e-04           P1 (1)
1500/4  -3.405132         0.190289          1483.734515  31.329731            6047.352591   0.00000444    up          1.280e-04           P1 (1)
2000/1  -3.318804         0.252043          1965.239240  34.520895            6342.312910   0.00000554    up          1.870e-04           P1 (1)
500/1   -3.699745         0.063888          498.148611   23.504849            -1147.342746  0.00000010    up          8.830e-09                 
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/f08cbb55-9ff9-4313-a81c-701f34863b67/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f08cbb55-9ff9-4313-a81c-701f34863b67/NaCl/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
    1250 |        1 |        0 |        1
    1375 |        4 |        0 |        4
    1500 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1437.18 K
Uncertainty = 33.68 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/f08cbb55-9ff9-4313-a81c-701f34863b67/NaCl/Dir_lammps/cost_table.out
Collected 37 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 37
Total wall time                 = 2:37:07
Total seconds                  = 9427
Total GPU hours                = 2.62
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1437.1818246977061
STD_LMP = 33.68076004180319
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.49123680
  PBE_energy_eV_per_atom = -3.14430716
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.40584600
  PBE_energy_eV_per_atom = -3.07128748
DH_LMP_raw_PBE = 0.08539080 eV/atom
DH_LMP_PBE = 0.05670324 eV/atom
DH_PBE = 0.04433212 eV/atom
Cp_solid_PBE = 2.31336755e-04 eV/atom/K
Cp_liquid_PBE = 2.27664180e-04 eV/atom/K
Cp_avg_PBE = 2.29500468e-04 eV/atom/K
DeltaT_PBE = 125.00 K
DH_raw_PBE = 0.07301968 eV/atom
MT_PBE = 1123.62737293 K
Submitted POSCAR 
Na1 Cl1
1.0
   3.4220150000000000    0.0000000000000000    1.9757019999999992
   1.1406710000000000    3.2263060000000001    1.9757019999999992
   0.0000000000000000    0.0000000000000000    3.9514019999999999
Na Cl
1 1
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Na
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Cl

Returned Output Files

No output files have been received yet.