← Back to all jobs

Job c0fb11db-fbd0-4d21-b939-ed33ce31a367

Job Information

Name
NaCl
MLP
SevenNet-Omni-i12
Space group
Space group: tol=0.02: P1 (1) tol=0.05: P1 (1) tol=0.1: None tol=0.2: None tol=0.5: None tol=1.0: None
Materials Project
mp-22862
Status
Completed
Worker
sc012-1456681
Created
20260629 10:54:47
Updated
20260813 15:45:29

Melting Temperature

uMLIP: 1150 +/- 38 K
PBE Correction: 1135 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       -4.0000000005591119E-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:
  -3.6528167390066126E-002  -7.3056371757575581E-002  -3.6528204367509455E-002
   5.1658672331042675E-002  -5.1658681901504223E-002   5.1658646184028566E-002
  -6.3268682862437170E-002   0.0000000000000000        6.3268682862437170E-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/c0fb11db-fbd0-4d21-b939-ed33ce31a367/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 = 20627.546900
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 14041.388160
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 7613.834020
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 1830.266724
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 14796.052050
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 10390.922620
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 6273.882530
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = 2884.120410
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 12022.339190
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 9162.936780
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 7407.920870
New scale = 1.09
==============================
Iteration 4
Current scale = 1.09
Pressure = 6240.665560
New scale = 1.1
==============================
Iteration 5
Current scale = 1.1
Pressure = 3550.814660
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 16958.623300
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 13971.888950
New scale = 1.12
==============================
Iteration 3
Current scale = 1.12
Pressure = 11327.089300
New scale = 1.1300000000000001
==============================
Iteration 4
Current scale = 1.1300000000000001
Pressure = 8683.192040
New scale = 1.1400000000000001
==============================
Iteration 5
Current scale = 1.1400000000000001
Pressure = 6833.460350
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/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 = 7609.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7605.0468788986136
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: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 7311.049710
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 5058.006470
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 2026.766708
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/NaCl/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1007.98 K
Uncertainty = 7610.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7609.2417405877222
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 4212.081910
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/NaCl/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        1 |        0 |        1
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1154.40 K
Uncertainty = 7400.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7395.0272349234656
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 4795.639400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 5673.851100
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 2796.335780
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3941.964960
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 1664.758167
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 1491.494132
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 1815.687290
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/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
    1125 |        3 |        1 |        4
    1250 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1137.48 K
Uncertainty = 80.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1137.1332082909100 79.596689094915291
500 1 0 1
1000 1 0 1
1125 3 1 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 1336.578299
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3849.167140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3027.602160
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/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 |        4 |        0 |        4
    1125 |        3 |        1 |        4
    1250 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1150.00 K
Uncertainty = 37.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1150.3518319613806 37.214637521505651
500 1 0 1
1000 4 0 4
1125 3 1 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
 current fit
           1   1150.3518319613806        37.214637521505651     
 possibilities:
 current fit
           0   1150.3518319613806        37.214637521505651     
 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  -3.222712         0.128158          999.277052   27.809390            -695.201742  0.00000168    up          1.250e-07           P1 (1)
1000/2  -3.221854         0.127915          997.387927   27.806038            149.833351   0.00000179    up          1.300e-07           P1 (1)
1000/3  -3.221948         0.129737          1011.595543  27.849726            -722.330124  0.00000124    up          8.780e-08           P1 (1)
1000/4  -3.221819         0.128563          1002.438475  27.877459            -422.814249  0.00000226    up          3.750e-08           P1 (1)
1125/1  -3.191097         0.144383          1125.788100  28.842464            488.253788   0.00000488    up          7.470e-07           P1 (1)
1125/2  -3.190177         0.145433          1133.979020  28.918115            41.278568    0.00000501    up          9.760e-08           P1 (1)
1125/3  -3.194064         0.144515          1126.823700  28.610532            1372.608714  0.00000286    up          2.140e-07           P1 (1)
1125/4  -3.176363         0.140652          1096.699836  28.795590            3823.739304  0.00000505    up          3.680e-06           P1 (1)
1250/1  -3.111094         0.156029          1216.598675  30.569100            7384.114120  0.00001038    up          4.020e-05           P1 (1)
1250/2  -3.113462         0.156438          1219.788945  30.250747            7813.424565  0.00001194    up          2.450e-05           P1 (1)
1250/3  -3.132805         0.155624          1213.437730  30.222771            4606.434499  0.00000797    up          1.400e-05           P1 (1)
1250/4  -3.125528         0.156717          1221.960765  30.148620            6521.041715  0.00000905    up          7.720e-06           P1 (1)
1500/1  -3.050347         0.190696          1486.908000  34.101624            5713.779755  0.00000397    up          1.400e-04           P1 (1)
2000/1  -2.978260         0.259080          2020.109225  37.797842            5025.859690  0.00000067    up          2.420e-04           P1 (1)
500/1   -3.315118         0.063549          495.504963   24.998922            -987.537361  0.00000033    up          9.530e-09                 
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/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 |        4 |        0 |        4
    1125 |        3 |        1 |        4
    1250 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1150.36 K
Uncertainty = 37.15 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/NaCl/Dir_lammps/cost_table.out
Collected 47 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 47
Total wall time                 = 10:37:44
Total seconds                  = 38264
Total GPU hours                = 10.63
====================================

=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1150.3590040579454
STD_LMP = 37.15060749882356
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.20514685
  PBE_energy_eV_per_atom = -3.20463090
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.12167587
  PBE_energy_eV_per_atom = -3.12184310
DH_LMP_raw_PBE = 0.08347098 eV/atom
DH_LMP_PBE = 0.05003001 eV/atom
DH_PBE = 0.04934683 eV/atom
Cp_solid_PBE = 1.95914256e-04 eV/atom/K
Cp_liquid_PBE = 1.94230371e-04 eV/atom/K
Cp_avg_PBE = 1.95072313e-04 eV/atom/K
DeltaT_PBE = 171.43 K
DH_raw_PBE = 0.08278780 eV/atom
MT_PBE = 1134.65049014 K
Submitted POSCAR 
Na1 Cl1
1.0
   3.4220150000000000    0.0000000000000000    1.9757020000000001
   1.1406710000000000    3.2263060000000001    1.9757020000000001
   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.