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Job 68105468-995c-4b50-aacb-79e555926228

Job Information

Name
Na
MLP
MatterSim-v1.0.0-5M
Materials Project
mp-aaaaapbg
Status
Completed
Worker
sc094-135001
Created
20260810 12:01:49
Updated
20260814 22:55:46

Melting Temperature

uMLIP: 275 +/- 28 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:
   1.8443839999999998       -9.5837070000000004        6.2691939999999997     
   9.2219270000000009       -3.1945690000000000       -6.2691939999999997     
   7.3775430000000011        6.3891380000000000        6.2691939999999997     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.600    11.600    11.600    86.454    93.546    86.454
In UNIT-cell, number of atoms:    2 total:     2
Inverse Matrix is:
   1.2909190518752075E-002   6.4545952593760378E-002   5.1636762075008301E-002
  -6.7078131898327925E-002  -2.2359386728396768E-002   4.4718745169931157E-002
   5.3170045995279989E-002  -5.3170045995279989E-002   5.3170045995279996E-002
In SUPER-cell, number of atoms:   42 total:   42
POSCAR_STRCT atoms = 42
Too few atoms: 42 < 50. Increasing radius from 11 to 12
Generating solid with radius = 12
*** Generate a supercell from the current unitcell ***
The supercell is:
   0.0000000000000000        0.0000000000000000       -12.538387999999999     
   2.0000000002795559E-006   12.778276000000000        0.0000000000000000     
   11.066313000000001        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.538    12.778    11.066    90.000    90.000    90.000
In UNIT-cell, number of atoms:    2 total:     2
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        9.0364333631264532E-002
   0.0000000000000000        7.8257818190810721E-002  -1.4143431186475464E-008
  -7.9755068992919995E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   48 total:   48
POSCAR_STRCT atoms = 48
Too few atoms: 48 < 50. Increasing radius from 12 to 13
Generating solid with radius = 13
*** Generate a supercell from the current unitcell ***
The supercell is:
   0.0000000000000000        0.0000000000000000       -12.538387999999999     
  -9.2219259999999998        9.5837070000000004        0.0000000000000000     
   9.2219289999999994        9.5837070000000004        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.538    13.300    13.300    87.796    90.000    90.000
In UNIT-cell, number of atoms:    2 total:     2
Inverse Matrix is:
   0.0000000000000000       -5.4218600178758729E-002   5.4218600178758729E-002
   0.0000000000000000        5.2171887279932522E-002   5.2171870307815095E-002
  -7.9755068992919995E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   60 total:   60
POSCAR_STRCT atoms = 60
Accepted radius = 13 with 60 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps
['Na']
elements: ['Na']
counts: [60]
solid atom IDs: 1:60
liquid atom IDs: 61:120
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 = 9453.761220
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 7570.144970
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 5508.750670
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 3822.930850
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 = 9865.114930
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 8433.680790
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 7097.556420
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = 6022.860480
New scale = 1.07
==============================
Iteration 5
Current scale = 1.07
Pressure = 5041.943720
New scale = 1.08
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 7720.414050
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 6788.690620
New scale = 1.1
==============================
Iteration 3
Current scale = 1.1
Pressure = 6051.644670
New scale = 1.11
==============================
Iteration 4
Current scale = 1.11
Pressure = 5455.882742
New scale = 1.12
==============================
Iteration 5
Current scale = 1.12
Pressure = 4596.085422
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.12
==============================
Iteration 1
Current scale = 1.12
Pressure = 7321.321380
New scale = 1.1300000000000001
==============================
Iteration 2
Current scale = 1.1300000000000001
Pressure = 7045.031320
New scale = 1.1400000000000001
==============================
Iteration 3
Current scale = 1.1400000000000001
Pressure = 6686.298185
New scale = 1.15
==============================
Iteration 4
Current scale = 1.15
Pressure = 5945.981106
New scale = 1.15
==============================
Iteration 5
Current scale = 1.15
Pressure = 5813.231011
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 0.00 K
Uncertainty = 2290.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2293.1733887624478
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 250.0 K
250, 250, 1
Adaptive temp step = 100
250
Start running job (temp, id) 250 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 278.476588
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     250 |        1 |        0 |        1
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 252.43 K
Uncertainty = 2086.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 252.43026114099999 2084.4565845905022
250 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 375.00000000000000 K
375, 375, 1
Adaptive temp step = 100
375
Start running job (temp, id) 375 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2056.185390
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     250 |        1 |        0 |        1
     375 |        0 |        1 |        1
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 251.55 K
Uncertainty = 1291.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 251.55363769000002 1288.2961779851119
250 1 0 1
375 0 1 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
250, 250, 4
Adaptive temp step = 100
250
Start running job (temp, id) 250 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 25.300055
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -32.562916
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -26.094906
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 4
Adaptive temp step = 100
375
Start running job (temp, id) 375 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1796.314510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2264.788250
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2243.305460
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 10
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     250 |        2 |        2 |        4
     375 |        0 |        4 |        4
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 219.35 K
Uncertainty = 79.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 219.27862836626826 79.558666539802488
250 2 2 4
375 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 1 MD duplicate(s) at 50.000000000000000 K
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
50, 50, 1
Adaptive temp step = 100
50
Start running job (temp, id) 50 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -3620.721610
Converged!
Now running full trajectory...
Completed!
==============================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 234.37533411000337
STD_LMP = 47.92585904223825
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
MT_PBE = N/A

=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 234.37533411000337
STD_LMP = 47.92585904223825
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
MT_R2SCAN = N/A
=== DFT corrections end ===
Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 10
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
      50 |        1 |        0 |        1
     250 |        2 |        2 |        4
     375 |        0 |        4 |        4
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 227.80 K
Uncertainty = 60.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 227.74691083749570 60.147359977221768
50 1 0 1
250 2 2 4
375 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 50.000000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 50.000000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
50, 50, 4
Adaptive temp step = 100
50
Start running job (temp, id) 50 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -3609.369790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 50 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -3584.165570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 50 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -3583.571370
Converged!
Now running full trajectory...
Completed!
==============================
250, 250, 4
Adaptive temp step = 100
250
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
50, 50, 4
Adaptive temp step = 100
50
250, 250, 4
Adaptive temp step = 100
250
Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 10
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
      50 |        4 |        0 |        4
     250 |        2 |        2 |        4
     375 |        0 |        4 |        4
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 234.32 K
Uncertainty = 47.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 234.37533411000337 47.925859042238251
50 4 0 4
250 2 2 4
375 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   234.37533411000337        47.925859042238251     
 possibilities:
 current fit
           0   234.37533411000337        47.925859042238251     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 50.000000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 312.50000000000000 K
next job: 8 MD duplicate(s) at 250.00000000000000 K
50, 50, 4
Adaptive temp step = 100
50
250, 250, 4
Adaptive temp step = 100
250
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
312, 312, 4
Adaptive temp step = 100
312
Start running job (temp, id) 312 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 943.391824
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 312 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1007.784330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 312 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1014.196063
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 312 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 938.619868
Converged!
Now running full trajectory...
Completed!
==============================
250, 250, 8
Adaptive temp step = 100
250
Start running job (temp, id) 250 1400 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 157.540445
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1500 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 159.360324
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1600 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 144.699011
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1700 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 23.999792
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 13
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
      50 |        4 |        0 |        4
     250 |        6 |        2 |        8
     312 |        1 |        3 |        4
     375 |        0 |        4 |        4
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 275.22 K
Uncertainty = 28.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 275.27184643887136 27.969856663425215
50 4 0 4
250 6 2 8
312 1 3 4
375 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   275.27184643887136        27.969856663425215     
 possibilities:
 current fit
           1   275.20152654371304        27.949750978778724     
 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  -1.135365         0.126928          990.208583   53.659051            2859.262425  0.00000183    up          3.750e-04           P1 (1)
1500/1  -1.095460         0.191905          1497.119695  60.237815            4221.307180  0.00000121    up          8.330e-04           P1 (1)
2000/1  -1.071012         0.256153          1998.335350  65.093707            5598.498255  0.00000049    up          1.270e-03           P1 (1)
250/1   -1.275284         0.032009          249.712475   38.343985            1474.501215  -0.00000073   down        4.510e-07           P1 (1)
250/2   -1.275466         0.031923          249.040451   38.440343            1316.608040  -0.00000081   down        1.210e-06           P1 (1)
250/3   -1.266822         0.032868          256.416498   39.586200            -55.148149   -0.00000210   down        7.360e-06           P1 (1)
250/4   -1.269217         0.032223          251.384466   38.817611            939.235894   -0.00000068   down        1.350e-05           P1 (1)
250/5   -1.274748         0.031576          246.337719   38.439324            1330.374135  -0.00000078   down        4.060e-07           P1 (1)
250/6   -1.274581         0.031952          249.269575   38.633405            1010.759526  -0.00000212   down        8.690e-08           P1 (1)
250/7   -1.274757         0.031766          247.816904   38.488037            1240.494390  -0.00000111   down        1.010e-06           P1 (1)
250/8   -1.275246         0.032172          250.987445   38.559744            1138.744704  -0.00000146   down        2.900e-08           P1 (1)
312/1   -1.236153         0.039384          307.245648   42.060456            51.297316    0.00000091    up          2.330e-05           P1 (1)
312/2   -1.238608         0.039905          311.309265   41.561168            219.306636   0.00000071    up          1.260e-05           P1 (1)
312/3   -1.241235         0.039883          311.137431   41.539410            -14.002892   0.00000025    up          3.980e-05           P1 (1)
312/4   -1.263366         0.039969          311.814326   39.724694            271.474934   -0.00000192   down        4.270e-07           P1 (1)
375/1   -1.220083         0.047376          369.599400   43.810972            -255.205592  0.00000156    up          6.250e-05           P1 (1)
375/2   -1.221972         0.048508          378.427715   44.018521            -697.569848  0.00000075    up          4.050e-05           P1 (1)
375/3   -1.221739         0.047992          374.400150   44.101471            -293.320816  0.00000123    up          4.040e-05           P1 (1)
375/4   -1.219282         0.048093          375.186407   43.965094            -235.008220  0.00000183    up          5.900e-05           P1 (1)
50/1    -1.296031         0.006429          50.154340    37.513929            848.083361   -0.00000014   down        2.250e-07           P1 (1)
50/2    -1.301484         0.006892          53.768284    37.290973            606.396056   -0.00000126   down        2.090e-06           P1 (1)
50/3    -1.301912         0.006399          49.917321    37.186646            807.281645   -0.00000088   down        7.220e-08           Pm (6)
50/4    -1.295964         0.006392          49.862761    37.489996            881.395158   -0.00000011   down        1.970e-08           P1 (1)
500/1   -1.196188         0.064225          501.039710   46.650728            -6.347861    0.00000315    up          7.990e-05           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 13
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
      50 |        4 |        0 |        4
     250 |        6 |        2 |        8
     312 |        1 |        3 |        4
     375 |        0 |        4 |        4
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 275.20 K
Uncertainty = 28.12 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/cost_table.out
Collected 63 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns)  = 63
Total wall time                 = 2:17:06
Total seconds                  = 8226
Total GPU hours                = 2.29
====================================
Submitted POSCAR 
Na2
1.0
   3.6887710000000000    0.0000000000000000    0.0000000000000000
  -1.8443849999999999    3.1945690000000000    0.0000000000000000
   0.0000000000000000    0.0000000000000000    6.2691939999999997
Na
2
direct
   0.3333330000000000    0.6666670000000000    0.2500000000000000 Na
   0.6666670000000000    0.3333330000000000    0.7500000000000000 Na

Returned Output Files

Na2/SLUSCHI.out 
 step = 100
250
Start running job (temp, id) 250 1400 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 157.540445
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1500 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 159.360324
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1600 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 144.699011
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1700 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 23.999792
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 13
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
      50 |        4 |        0 |        4
     250 |        6 |        2 |        8
     312 |        1 |        3 |        4
     375 |        0 |        4 |        4
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 275.22 K
Uncertainty = 28.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 275.27184643887136 27.969856663425215
50 4 0 4
250 6 2 8
312 1 3 4
375 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   275.27184643887136        27.969856663425215     
 possibilities:
 current fit
           1   275.20152654371304        27.949750978778724     
 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  -1.135365         0.126928          990.208583   53.659051            2859.262425  0.00000183    up          3.750e-04           P1 (1)
1500/1  -1.095460         0.191905          1497.119695  60.237815            4221.307180  0.00000121    up          8.330e-04           P1 (1)
2000/1  -1.071012         0.256153          1998.335350  65.093707            5598.498255  0.00000049    up          1.270e-03           P1 (1)
250/1   -1.275284         0.032009          249.712475   38.343985            1474.501215  -0.00000073   down        4.510e-07           P1 (1)
250/2   -1.275466         0.031923          249.040451   38.440343            1316.608040  -0.00000081   down        1.210e-06           P1 (1)
250/3   -1.266822         0.032868          256.416498   39.586200            -55.148149   -0.00000210   down        7.360e-06           P1 (1)
250/4   -1.269217         0.032223          251.384466   38.817611            939.235894   -0.00000068   down        1.350e-05           P1 (1)
250/5   -1.274748         0.031576          246.337719   38.439324            1330.374135  -0.00000078   down        4.060e-07           P1 (1)
250/6   -1.274581         0.031952          249.269575   38.633405            1010.759526  -0.00000212   down        8.690e-08           P1 (1)
250/7   -1.274757         0.031766          247.816904   38.488037            1240.494390  -0.00000111   down        1.010e-06           P1 (1)
250/8   -1.275246         0.032172          250.987445   38.559744            1138.744704  -0.00000146   down        2.900e-08           P1 (1)
312/1   -1.236153         0.039384          307.245648   42.060456            51.297316    0.00000091    up          2.330e-05           P1 (1)
312/2   -1.238608         0.039905          311.309265   41.561168            219.306636   0.00000071    up          1.260e-05           P1 (1)
312/3   -1.241235         0.039883          311.137431   41.539410            -14.002892   0.00000025    up          3.980e-05           P1 (1)
312/4   -1.263366         0.039969          311.814326   39.724694            271.474934   -0.00000192   down        4.270e-07           P1 (1)
375/1   -1.220083         0.047376          369.599400   43.810972            -255.205592  0.00000156    up          6.250e-05           P1 (1)
375/2   -1.221972         0.048508          378.427715   44.018521            -697.569848  0.00000075    up          4.050e-05           P1 (1)
375/3   -1.221739         0.047992          374.400150   44.101471            -293.320816  0.00000123    up          4.040e-05           P1 (1)
375/4   -1.219282         0.048093          375.186407   43.965094            -235.008220  0.00000183    up          5.900e-05           P1 (1)
50/1    -1.296031         0.006429          50.154340    37.513929            848.083361   -0.00000014   down        2.250e-07           P1 (1)
50/2    -1.301484         0.006892          53.768284    37.290973            606.396056   -0.00000126   down        2.090e-06           P1 (1)
50/3    -1.301912         0.006399          49.917321    37.186646            807.281645   -0.00000088   down        7.220e-08           Pm (6)
50/4    -1.295964         0.006392          49.862761    37.489996            881.395158   -0.00000011   down        1.970e-08           P1 (1)
500/1   -1.196188         0.064225          501.039710   46.650728            -6.347861    0.00000315    up          7.990e-05           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 13
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
      50 |        4 |        0 |        4
     250 |        6 |        2 |        8
     312 |        1 |        3 |        4
     375 |        0 |        4 |        4
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 275.20 K
Uncertainty = 28.12 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/cost_table.out
Collected 63 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns)  = 63
Total wall time                 = 2:17:06
Total seconds                  = 8226
Total GPU hours                = 2.29
====================================
slurm.61399923.out 
SLUSCHI_MLP=MatterSim-v1.0.0-5M
SLUSCHI_CONDA_ENV=chgnet
Fri Aug 14 20:20:43 2026       
+-----------------------------------------------------------------------------------------+
| NVIDIA-SMI 595.71.05              Driver Version: 595.71.05      CUDA Version: 13.2     |
+-----------------------------------------+------------------------+----------------------+
| GPU  Name                 Persistence-M | Bus-Id          Disp.A | Volatile Uncorr. ECC |
| Fan  Temp   Perf          Pwr:Usage/Cap |           Memory-Usage | GPU-Util  Compute M. |
|                                         |                        |               MIG M. |
|=========================================+========================+======================|
|   0  NVIDIA A30                     On  |   00000000:E2:00.0 Off |                    0 |
| N/A   31C    P0             27W /  165W |       0MiB /  24576MiB |      0%      Default |
|                                         |                        |             Disabled |
+-----------------------------------------+------------------------+----------------------+

+-----------------------------------------------------------------------------------------+
| Processes:                                                                              |
|  GPU   GI   CI              PID   Type   Process name                        GPU Memory |
|        ID   ID                                                               Usage      |
|=========================================================================================|
|  No running processes found                                                             |
+-----------------------------------------------------------------------------------------+
SLUSCHI_MLP=MatterSim-v1.0.0-5M
/data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/POSCAR
POSCAR
None
/data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/POSCAR_Na2
POSCAR_Na2
<re.Match object; span=(0, 10), match='POSCAR_Na2'>
/data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/job.json
job.json
None
/data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/jobsub_gpu_sol
jobsub_gpu_sol
None
/data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/slurm.61399923.err
slurm.61399923.err
None
/data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/slurm.61399923.out
slurm.61399923.out
None
/data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/submit_stderr.log
submit_stderr.log
None
/data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/submit_stdout.log
submit_stdout.log
None
Preparing /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2 from POSCAR_Na2
Selected MLP: MatterSim-v1.0.0-5M
  Running: /data/qhong7/qhong7/sluschi_lammps/src/SLUSCHI_lammps
  Submitted successfully: /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2
All jobs processed.
launch_sluschi.py finished. Monitoring FlagStop.out...
Detected successful completion:
/data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/FlagStop.out = 1
submit_stderr.log 
sbatch: Default cpus_per_task applied: 1
sbatch: Default min_mem_per_node applied for GPU: 24000 MB
submit_stdout.log 
61399923