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Job 0058f070-357f-4c95-ae5a-03b7e3a075d5

Job Information

Name
NaCl
MLP
Allegro-OAM-L
Space group
Fm-3m (225)
Materials Project
mp-22862
Status
Completed
Worker
sol-login02-415899
Created
20260517 08:20:13
Updated
20260622 14:32:47

Melting Temperature

uMLIP: 1187 +/- 34 K
PBE Correction: 1136 K
Expt Correction: 1002 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)
====================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
  -6.8440279999999998       -9.6789179999999995        7.9028000000000027     
  -3.4220170000000003        9.6789179999999995        9.8785059999999980     
  -12.547389000000001        3.2263060000000001       -5.9271059999999975     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.247    14.247    14.247    85.588    87.796    87.796
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -3.0993623466075496E-002  -1.1069161802867903E-002  -5.9773384989622765E-002
  -5.0093266987595558E-002   4.8527825926672791E-002   1.4088722090346008E-002
   3.8344656280264962E-002   4.9848053164344451E-002  -3.4510190652238468E-002
In SUPER-cell, number of atoms:   66   66 total:  132
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/0058f070-357f-4c95-ae5a-03b7e3a075d5/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [66, 66]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 21959.967100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 14936.341200
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 8448.620610
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 2875.637760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 14448.076480
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 9563.049125
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 4973.399060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 16585.586540
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 12455.011420
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 9923.913360
New scale = 1.08
==============================
Iteration 4
Current scale = 1.08
Pressure = 8266.327080
New scale = 1.09
==============================
Iteration 5
Current scale = 1.09
Pressure = 6538.045600
New scale = 1.1
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 14928.537220
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 12524.416170
New scale = 1.12
==============================
Iteration 3
Current scale = 1.12
Pressure = 11020.536500
New scale = 1.1300000000000001
==============================
Iteration 4
Current scale = 1.1300000000000001
Pressure = 9443.489060
New scale = 1.1400000000000001
==============================
Iteration 5
Current scale = 1.1400000000000001
Pressure = 7843.381650
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/0058f070-357f-4c95-ae5a-03b7e3a075d5/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0058f070-357f-4c95-ae5a-03b7e3a075d5/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 = 7598.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7609.8689205506835
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
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 11467.747870
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 7394.774620
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 4195.561740
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0058f070-357f-4c95-ae5a-03b7e3a075d5/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0058f070-357f-4c95-ae5a-03b7e3a075d5/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 = 7610.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7612.8878305907374
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
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 7893.104040
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 4592.380230
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0058f070-357f-4c95-ae5a-03b7e3a075d5/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0058f070-357f-4c95-ae5a-03b7e3a075d5/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 = 7397.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7377.5064568384350
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
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 4557.551600
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 = 4645.567140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3766.378120
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 4406.848130
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 5219.877240
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 2597.221710
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 = 1964.933930
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0058f070-357f-4c95-ae5a-03b7e3a075d5/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0058f070-357f-4c95-ae5a-03b7e3a075d5/NaCl/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        4 |        0 |        4
    1250 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1186.96 K
Uncertainty = 33.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1187.1858227261489 33.717705901407932
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
 current fit
           1   1187.1858227261489        33.717705901407932     
 possibilities:
 current fit
           0   1187.1858227261489        33.717705901407932     
 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  -3.217863         0.127539          990.433300   27.975670            -396.772132  0.00000362    up          1.270e-06           P1 (1)
1125/1  -3.192020         0.144059          1118.726880  28.698472            1035.002994  0.00000377    up          9.970e-07           P1 (1)
1125/2  -3.190897         0.144794          1124.437880  28.645316            818.403577   0.00000461    up          3.360e-07           P1 (1)
1125/3  -3.187538         0.141336          1097.580220  28.794392            908.123368   0.00000495    up          1.070e-06           P1 (1)
1125/4  -3.192357         0.143607          1115.213525  28.655177            1002.959890  0.00000439    up          6.790e-07           P1 (1)
1250/1  -3.132987         0.156762          1217.375250  29.812725            6591.263770  0.00001134    up          1.560e-05           P1 (1)
1250/2  -3.151669         0.157842          1225.763600  29.699403            3282.349010  0.00000618    up          3.730e-06           P1 (1)
1250/3  -3.104359         0.157302          1221.565630  30.719422            8618.710790  0.00001108    up          9.030e-05           P1 (1)
1250/4  -3.128666         0.157750          1225.048090  30.181004            5648.857695  0.00000836    up          1.230e-05           P1 (1)
1500/1  -3.053301         0.191129          1484.257675  34.032736            5168.770160  0.00000347    up          9.680e-05           P1 (1)
2000/1  -2.973755         0.255768          1986.228555  37.835813            5639.924650  0.00000163    up          3.200e-04           P1 (1)
500/1   -3.314685         0.064164          498.284592   25.123126            -887.079855  0.00000040    up          2.530e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/0058f070-357f-4c95-ae5a-03b7e3a075d5/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0058f070-357f-4c95-ae5a-03b7e3a075d5/NaCl/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        4 |        0 |        4
    1250 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1186.97 K
Uncertainty = 33.75 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/0058f070-357f-4c95-ae5a-03b7e3a075d5/NaCl/Dir_lammps/cost_table.out
Collected 41 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 41
Total wall time                 = 9:56:52
Total seconds                  = 35812
Total GPU hours                = 9.95
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1186.9687190548177
STD_LMP = 33.75383726561681
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.18764633
  PBE_energy_eV_per_atom = -3.18948761
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.12058810
  PBE_energy_eV_per_atom = -3.12424311
DH_LMP_raw_PBE = 0.06705823 eV/atom
DH_LMP_PBE = 0.04243977 eV/atom
DH_PBE = 0.04062603 eV/atom
Cp_solid_PBE = 1.97381472e-04 eV/atom/K
Cp_liquid_PBE = 1.96513950e-04 eV/atom/K
Cp_avg_PBE = 1.96947711e-04 eV/atom/K
DeltaT_PBE = 125.00 K
DH_raw_PBE = 0.06524450 eV/atom
MT_PBE = 1136.24168824 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.