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Job 34dcf46d-c608-44f6-9f07-ed445f59d733

Job Information

Name
NaCl
MLP
PET-MAD-S-v1.5
Space group
Fm-3m (225)
Materials Project
mp-22862
Status
Completed
Worker
sol-login02-4035268
Created
20260525 16:15:08
Updated
20260622 14:33:06

Melting Temperature

uMLIP: 1376 +/- 41 K
PBE Correction: 1127 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/34dcf46d-c608-44f6-9f07-ed445f59d733/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 = 11130.403200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 4479.581024
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 = 16882.566900
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 10835.840978
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = 5057.790980
New scale = 1.04
==============================
Iteration 4
Current scale = 1.04
Pressure = 862.151435
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 = 12502.378463
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 8861.497240
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = 5649.703070
New scale = 1.07
==============================
Iteration 4
Current scale = 1.07
Pressure = 3705.506110
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 = 20183.740580
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 16075.189286
New scale = 1.09
==============================
Iteration 3
Current scale = 1.09
Pressure = 13586.061440
New scale = 1.1
==============================
Iteration 4
Current scale = 1.1
Pressure = 10954.976840
New scale = 1.11
==============================
Iteration 5
Current scale = 1.11
Pressure = 9425.301800
New scale = 1.12
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/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 = 7576.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7610.8828950406469
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 = 7833.480460
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 3763.916010
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/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 = 7347.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.9873009999999 7342.8957470310752
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 = 284.004420
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/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 = 7146.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1387.7171264999999 7138.4091550021330
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 = 569.283449
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 = 1929.110879
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 = 948.275576
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 = 5492.562810
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 2012.155900
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 = 1504.144770
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 = 1825.824629
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/NaCl/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        1 |        0 |        1
    1375 |        2 |        2 |        4
    1500 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1331.81 K
Uncertainty = 186.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1330.9220189400505 185.88576138861237
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 2 2 4
1500 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 3816.464850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2662.901880
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 3302.259300
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/NaCl/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
    1250 |        4 |        0 |        4
    1375 |        2 |        2 |        4
    1500 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1375.51 K
Uncertainty = 40.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1375.7196218360057 40.073297230465535
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 2 2 4
1500 0 4 4
2000 0 1 1
 current fit
           1   1375.7196218360057        40.073297230465535     
 possibilities:
 current fit
           0   1375.7196218360057        40.073297230465535     
 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  -3.613807         0.127861          996.961132   25.425594            -223.546688   0.00000124    up          6.190e-08           P1 (1)
1250/1  -3.545412         0.158197          1233.499655  27.017859            2020.763454   0.00000540    up          1.520e-07           P1 (1)
1250/2  -3.554996         0.160759          1253.475700  27.051949            -235.476917   0.00000347    up          4.930e-08           P1 (1)
1250/3  -3.555837         0.160422          1250.853215  26.869107            -1441.941319  0.00000314    up          1.920e-07           P1 (1)
1250/4  -3.559339         0.160493          1251.400820  26.784550            -14.617937    0.00000296    up          9.680e-08           P1 (1)
1375/1  -3.510717         0.173521          1352.990285  28.013290            1454.469619   0.00000395    up          1.280e-06           P1 (1)
1375/2  -3.486701         0.173696          1354.354680  28.196664            5969.003990   0.00000780    up          1.110e-05           P1 (1)
1375/3  -3.496333         0.175085          1365.185110  28.394021            3299.383861   0.00000501    up          8.310e-07           P1 (1)
1375/4  -3.479014         0.169010          1317.815010  28.268280            6305.514843   0.00001000    up          6.120e-06           P1 (1)
1500/1  -3.424113         0.192568          1501.504060  29.648218            9014.372350   0.00001381    up          1.240e-04           P1 (1)
1500/2  -3.410853         0.193756          1510.767165  30.929943            5580.999585   0.00000491    up          7.330e-05           P1 (1)
1500/3  -3.414649         0.194734          1518.391790  29.943429            7881.854940   0.00001199    up          9.480e-05           P1 (1)
1500/4  -3.419401         0.192736          1502.808040  30.054559            7024.617780   0.00001294    up          7.980e-05           P1 (1)
2000/1  -3.320926         0.253599          1977.372610  34.620085            5151.266118   0.00000394    up          1.680e-04           P1 (1)
500/1   -3.699712         0.063815          497.582143   23.506045            -1037.886056  0.00000014    up          4.100e-08           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/NaCl/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
    1250 |        4 |        0 |        4
    1375 |        2 |        2 |        4
    1500 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1375.78 K
Uncertainty = 40.16 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/NaCl/Dir_lammps/cost_table.out
Collected 43 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 43
Total wall time                 = 3:04:13
Total seconds                  = 11053
Total GPU hours                = 3.07
====================================

=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1375.7822445080192
STD_LMP = 40.15820192890368
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.52995163
  PBE_energy_eV_per_atom = -3.17932082
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.43784042
  PBE_energy_eV_per_atom = -3.09725658
DH_LMP_raw_PBE = 0.09211121 eV/atom
DH_LMP_PBE = 0.05567141 eV/atom
DH_PBE = 0.04562443 eV/atom
Cp_solid_PBE = 2.24060406e-04 eV/atom/K
Cp_liquid_PBE = 2.13217254e-04 eV/atom/K
Cp_avg_PBE = 2.18638830e-04 eV/atom/K
DeltaT_PBE = 166.67 K
DH_raw_PBE = 0.08206423 eV/atom
MT_PBE = 1127.49587761 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.