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Job 5ba7e284-34c6-4abf-9f97-31d6ab510659

Job Information

Name
Re
MLP
MatterSim-v1.0.0-5M
Materials Project
mp-aaacpnub
Status
Completed
Worker
sc094-135001
Created
20260810 12:01:48
Updated
20260814 23:45:45

Melting Temperature

uMLIP: 3110 +/- 89 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:
  -4.1495831700000005        7.1872862399999997        8.9388451599999996     
   9.6823506799999990        7.1872862399999997        0.0000000000000000     
  -4.1495831700000005        7.1872862399999997       -8.9388451599999996     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.198    12.058    12.198    85.524    94.250    85.524
In UNIT-cell, number of atoms:    4 total:     4
Inverse Matrix is:
  -3.6148235338762845E-002   7.2296470677525690E-002  -3.6148235338762845E-002
   4.8697085287237762E-002   4.1740402142917736E-002   4.8697085287237762E-002
   5.5935637216027130E-002   0.0000000000000000       -5.5935637216027130E-002
In SUPER-cell, number of atoms:  120 total:  120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps
['Re']
elements: ['Re']
counts: [120]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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 = -36173.741200
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = -441.219076
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = 22523.797200
New scale = 1.005
==============================
Iteration 2
Current scale = 1.005
Pressure = -58660.990500
Step reduced to 0.005
New scale = 0.9999999999999999
==============================
Iteration 3
Current scale = 0.9999999999999999
Pressure = -17512.531900
New scale = 0.9949999999999999
==============================
Iteration 4
Current scale = 0.9949999999999999
Pressure = 22523.797100
Step reduced to 0.0025
New scale = 0.9974999999999998
==============================
Iteration 5
Current scale = 0.9974999999999998
Pressure = 2447.717508
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9974999999999998
==============================
Iteration 1
Current scale = 0.9974999999999998
Pressure = 28638.403900
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -54261.308600
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -13052.160760
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 28638.421300
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 7701.155230
New scale = 1.0025
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 59419.976300
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -11592.719410
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = 24550.328820
Step reduced to 0.0025
New scale = 1.01
==============================
Iteration 4
Current scale = 1.01
Pressure = 6321.354610
New scale = 1.0125
==============================
Iteration 5
Current scale = 1.0125
Pressure = -11596.265160
Step reduced to 0.00125
New scale = 1.01125
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2044.93 K
Uncertainty = 6613.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6629.6320418640917
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.01125
==============================
Iteration 1
Current scale = 1.01125
Pressure = 65375.566700
New scale = 1.02125
==============================
Iteration 2
Current scale = 1.02125
Pressure = 2506.098532
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9741.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9733.2388718543589
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.02125
==============================
Iteration 1
Current scale = 1.02125
Pressure = 37895.985600
New scale = 1.03125
==============================
Iteration 2
Current scale = 1.03125
Pressure = -15506.317907
Step reduced to 0.005
New scale = 1.02625
==============================
Iteration 3
Current scale = 1.02625
Pressure = 7215.434170
Step reduced to 0.0025
New scale = 1.02875
==============================
Iteration 4
Current scale = 1.02875
Pressure = -4415.029338
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14272.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14319.953362411836
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.02125
==============================
Iteration 1
Current scale = 1.02125
Pressure = 20119.855900
New scale = 1.03125
==============================
Iteration 2
Current scale = 1.03125
Pressure = -32374.315998
Step reduced to 0.005
New scale = 1.02625
==============================
Iteration 3
Current scale = 1.02625
Pressure = -5217.385460
New scale = 1.0212500000000002
==============================
Iteration 4
Current scale = 1.0212500000000002
Pressure = 19740.300500
Step reduced to 0.0025
New scale = 1.0237500000000002
==============================
Iteration 5
Current scale = 1.0237500000000002
Pressure = 9963.290710
New scale = 1.02625
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3200 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3278.76 K
Uncertainty = 13773.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13770.930251334441
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = -9425.568960
Step reduced to 0.005
New scale = 1.0212500000000002
==============================
Iteration 2
Current scale = 1.0212500000000002
Pressure = 21956.468500
Step reduced to 0.0025
New scale = 1.0237500000000002
==============================
Iteration 3
Current scale = 1.0237500000000002
Pressure = 7577.943920
New scale = 1.02625
==============================
Iteration 4
Current scale = 1.02625
Pressure = -7967.687600
Step reduced to 0.00125
New scale = 1.0250000000000001
==============================
Iteration 5
Current scale = 1.0250000000000001
Pressure = -845.011890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 11339.462310
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -43096.379030
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -19599.596140
New scale = 1.0250000000000004
==============================
Iteration 4
Current scale = 1.0250000000000004
Pressure = 14350.785220
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 5
Current scale = 1.0275000000000003
Pressure = -7001.706680
Step reduced to 0.00125
New scale = 1.0262500000000003
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = -5602.324979
Step reduced to 0.005
New scale = 1.0212500000000004
==============================
Iteration 2
Current scale = 1.0212500000000004
Pressure = 28517.934900
Step reduced to 0.0025
New scale = 1.0237500000000004
==============================
Iteration 3
Current scale = 1.0237500000000004
Pressure = 6844.404620
New scale = 1.0262500000000003
==============================
Iteration 4
Current scale = 1.0262500000000003
Pressure = -3225.833105
Converged!
Now running full trajectory...

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 3209.5426483265805
STD_LMP = 150.46379454219016
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 = 3209.5426483265805
STD_LMP = 150.46379454219016
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 ===
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.02875
==============================
Iteration 1
Current scale = 1.02875
Pressure = -6771.551115
Step reduced to 0.005
New scale = 1.0237500000000002
==============================
Iteration 2
Current scale = 1.0237500000000002
Pressure = 21976.919360
Step reduced to 0.0025
New scale = 1.02625
==============================
Iteration 3
Current scale = 1.02625
Pressure = 7558.771400
New scale = 1.02875
==============================
Iteration 4
Current scale = 1.02875
Pressure = -7282.548588
Step reduced to 0.00125
New scale = 1.0275
==============================
Iteration 5
Current scale = 1.0275
Pressure = -2343.213830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 10652.799470
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -40148.766370
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = -15522.427670
New scale = 1.0275000000000003
==============================
Iteration 4
Current scale = 1.0275000000000003
Pressure = 11472.821695
Step reduced to 0.0025
New scale = 1.0300000000000002
==============================
Iteration 5
Current scale = 1.0300000000000002
Pressure = -3740.864100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 8618.306880
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -36012.444960
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -20418.385540
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = 13512.432500
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 5
Current scale = 1.0325000000000004
Pressure = -7927.506082
Step reduced to 0.00125
New scale = 1.0312500000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3200 |        2 |        2 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3195.61 K
Uncertainty = 3294.99 K
====================================
jobs_to_run.out Jobs completed
=== r==
Melting temperature and std error: 3195.6052413790003 3321.9898568540143
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 2 2 4
3600 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.02125
==============================
Iteration 1
Current scale = 1.02125
Pressure = -2284.628290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.02125
==============================
Iteration 1
Current scale = 1.02125
Pressure = -173.732690
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.02125
==============================
Iteration 1
Current scale = 1.02125
Pressure = -7606.918890
Step reduced to 0.005
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = 21058.418750
Step reduced to 0.0025
New scale = 1.01875
==============================
Iteration 3
Current scale = 1.01875
Pressure = 5308.249780
New scale = 1.02125
==============================
Iteration 4
Current scale = 1.02125
Pressure = -9307.827230
Step reduced to 0.00125
New scale = 1.02
==============================
Iteration 5
Current scale = 1.02
Pressure = -5753.687870
New scale = 1.01875
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        2 |        2 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3209.08 K
Uncertainty = 149.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3209.5426483265805 150.46379454219016
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 2 2 4
3600 0 4 4
 current fit
           1   3209.5426483265805        150.46379454219016     
 possibilities:
 current fit
           0   3209.5426483265805        150.46379454219016     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 8 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3400, 3400, 4
Adaptive temp step = 100
3400
Start running job (temp, id) 3400 1000 ...
Using closest available scale or default: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 5583.609872
New scale = 1.0362500000000003
==============================
Iteration 2
Current scale = 1.0362500000000003
Pressure = -46787.842270
Step reduced to 0.005
New scale = 1.0312500000000004
==============================
Iteration 3
Current scale = 1.0312500000000004
Pressure = -20185.806260
New scale = 1.0262500000000006
==============================
Iteration 4
Current scale = 1.0262500000000006
Pressure = 4995.173540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1100 ...
Using scale from current temperature folder: 1.0262500000000006
==============================
Iteration 1
Current scale = 1.0262500000000006
Pressure = 12293.470500
New scale = 1.0362500000000006
==============================
Iteration 2
Current scale = 1.0362500000000006
Pressure = -40918.000080
Step reduced to 0.005
New scale = 1.0312500000000007
==============================
Iteration 3
Current scale = 1.0312500000000007
Pressure = -15746.551020
New scale = 1.0262500000000008
==============================
Iteration 4
Current scale = 1.0262500000000008
Pressure = 12719.478670
Step reduced to 0.0025
New scale = 1.0287500000000007
==============================
Iteration 5
Current scale = 1.0287500000000007
Pressure = -5130.932820
Step reduced to 0.00125
New scale = 1.0275000000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1200 ...
Using scale from current temperature folder: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = 11787.895590
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = -40815.032850
Step reduced to 0.005
New scale = 1.0325000000000009
==============================
Iteration 3
Current scale = 1.0325000000000009
Pressure = -15705.169777
New scale = 1.027500000000001
==============================
Iteration 4
Current scale = 1.027500000000001
Pressure = 11465.626510
Step reduced to 0.0025
New scale = 1.030000000000001
==============================
Iteration 5
Current scale = 1.030000000000001
Pressure = -861.180080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1300 ...
Using scale from current temperature folder: 1.030000000000001
==============================
Iteration 1
Current scale = 1.030000000000001
Pressure = 3421.532978
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 8
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1400 ...
Using scale from current temperature folder: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = -9390.591850
Step reduced to 0.005
New scale = 1.0212500000000004
==============================
Iteration 2
Current scale = 1.0212500000000004
Pressure = 21671.712290
Step reduced to 0.0025
New scale = 1.0237500000000004
==============================
Iteration 3
Current scale = 1.0237500000000004
Pressure = 4019.617413
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1500 ...
Using scale from current temperature folder: 1.0237500000000004
==============================
Iteration 1
Current scale = 1.0237500000000004
Pressure = 9538.050100
New scale = 1.0337500000000004
==============================
Iteration 2
Current scale = 1.0337500000000004
Pressure = -41319.323170
Step reduced to 0.005
New scale = 1.0287500000000005
==============================
Iteration 3
Current scale = 1.0287500000000005
Pressure = -21309.149340
New scale = 1.0237500000000006
==============================
Iteration 4
Current scale = 1.0237500000000006
Pressure = 10650.148880
Step reduced to 0.0025
New scale = 1.0262500000000006
==============================
Iteration 5
Current scale = 1.0262500000000006
Pressure = -7866.066610
Step reduced to 0.00125
New scale = 1.0250000000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1600 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 9295.549980
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = -37141.170470
Step reduced to 0.005
New scale = 1.0300000000000007
==============================
Iteration 3
Current scale = 1.0300000000000007
Pressure = -23010.804439
New scale = 1.0250000000000008
==============================
Iteration 4
Current scale = 1.0250000000000008
Pressure = 14383.010690
Step reduced to 0.0025
New scale = 1.0275000000000007
==============================
Iteration 5
Current scale = 1.0275000000000007
Pressure = -3991.256960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1700 ...
Using scale from current temperature folder: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = -19150.252900
Step reduced to 0.005
New scale = 1.0225000000000009
==============================
Iteration 2
Current scale = 1.0225000000000009
Pressure = 15472.628000
Step reduced to 0.0025
New scale = 1.0250000000000008
==============================
Iteration 3
Current scale = 1.0250000000000008
Pressure = 7095.227440
New scale = 1.0275000000000007
==============================
Iteration 4
Current scale = 1.0275000000000007
Pressure = -5731.582370
Step reduced to 0.00125
New scale = 1.0262500000000008
==============================
Iteration 5
Current scale = 1.0262500000000008
Pressure = 2815.048417
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 14
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        2 |        6 |        8
    3400 |        0 |        4 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3110.08 K
Uncertainty = 88.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3109.6265650306773 88.582831491517467
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 2 6 8
3400 0 4 4
3600 0 4 4
 current fit
           1   3109.6265650306773        88.582831491517467     
 possibilities:
 current fit
           0   3109.6265650306773        88.582831491517467     
 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  -12.286399        0.127703          992.089439   15.393084            1123.947743    0.00000089    up          1.370e-08           P1 (1)
1500/1  -12.213829        0.189891          1475.210895  15.575014            283.508888     0.00000167    up          2.310e-07           P1 (1)
2000/1  -12.140517        0.255329          1983.577215  15.813012            -12128.334730  0.00000201    up          4.350e-07           P1 (1)
2800/1  -11.988781        0.367794          2857.284930  16.183730            -13781.293210  -0.00003185   down        1.660e-06           P1 (1)
2800/2  -12.040983        0.364267          2829.879455  15.830463            35778.881000   -0.00002126   down        3.190e-10           P1 (1)
2800/3  -11.996261        0.362205          2813.862420  15.991082            26000.669100   -0.00002039   down        3.660e-07           P1 (1)
2800/4  -12.034735        0.362824          2818.672140  15.921368            18736.473135   -0.00000690   down        1.540e-07           P1 (1)
3200/1  -11.906141        0.419122          3256.032400  16.259561            13617.794014   -0.00002748   down        2.420e-08           P1 (1)
3200/2  -11.976096        0.414168          3217.548320  15.986332            36765.259900   -0.00002345   down        3.150e-07           P1 (1)
3200/3  -11.587795        0.414788          3222.363675  17.324978            -18336.420995  0.00000758    up          2.100e-05           P1 (1)
3200/4  -11.752500        0.414917          3223.370520  16.711821            2815.120180    -0.00000661   down        4.820e-06           P1 (1)
3200/5  -11.612041        0.407290          3164.119090  17.127178            944.693731     0.00001763    up          3.410e-05           P1 (1)
3200/6  -11.797214        0.420070          3263.400515  16.678462            -16127.031055  -0.00000939   down        7.040e-06           P1 (1)
3200/7  -11.624155        0.409267          3179.472105  17.064839            6750.405455    0.00001610    up          3.480e-05           P1 (1)
3200/8  -11.801803        0.418568          3251.728050  16.680380            -16032.847260  -0.00001180   down        6.910e-06           P1 (1)
3400/1  -11.549782        0.437993          3402.636770  17.405145            -11106.436480  0.00001696    up          4.010e-05           P1 (1)
3400/2  -11.528286        0.441367          3428.853330  17.532417            -20979.864200  0.00000970    up          4.170e-05           P1 (1)
3400/3  -11.529011        0.435862          3386.080435  17.458552            -8409.335202   0.00000916    up          5.460e-05           P1 (1)
3400/4  -11.580470        0.436993          3394.874030  17.212376            1115.935681    0.00001058    up          1.610e-05           P1 (1)
3600/1  -11.488611        0.463356          3599.674895  17.675412            -22206.172760  0.00001575    up          5.310e-05           P1 (1)
3600/2  -11.500665        0.457505          3554.222740  17.498804            -1786.880224   0.00002280    up          5.060e-05           P1 (1)
3600/3  -11.473004        0.460820          3579.973710  17.603798            -6618.171107   0.00001690    up          3.810e-05           P1 (1)
3600/4  -11.497760        0.461424          3584.664360  17.580721            -5432.865180   0.00001152    up          5.960e-05           P1 (1)
500/1   -12.352339        0.064921          504.355819   15.245716            -985.089007    -0.00000003   down        7.010e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 14
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        2 |        6 |        8
    3400 |        0 |        4 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3109.42 K
Uncertainty = 88.60 K
====================================
Submitted POSCAR 
Re4
1.0
   2.7663867700000000   -0.0000000000000000    0.0000000000000000
  -1.3831943900000001    2.3957620799999999   -0.0000000000000000
   0.0000000000000000    0.0000000000000000    8.9388451599999996
Re
4
direct
  -0.0000000000000000    0.0000000000000000    0.0000000000000000 Re
   0.3333330000000000    0.6666650000000000    0.2500000000000000 Re
  -0.0000000000000000   -0.0000000000000000    0.5000000000000000 Re
   0.6666670000000000    0.3333330000000000    0.7500000000000000 Re

Returned Output Files

Re4/SLUSCHI.out 
.170470
Step reduced to 0.005
New scale = 1.0300000000000007
==============================
Iteration 3
Current scale = 1.0300000000000007
Pressure = -23010.804439
New scale = 1.0250000000000008
==============================
Iteration 4
Current scale = 1.0250000000000008
Pressure = 14383.010690
Step reduced to 0.0025
New scale = 1.0275000000000007
==============================
Iteration 5
Current scale = 1.0275000000000007
Pressure = -3991.256960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1700 ...
Using scale from current temperature folder: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = -19150.252900
Step reduced to 0.005
New scale = 1.0225000000000009
==============================
Iteration 2
Current scale = 1.0225000000000009
Pressure = 15472.628000
Step reduced to 0.0025
New scale = 1.0250000000000008
==============================
Iteration 3
Current scale = 1.0250000000000008
Pressure = 7095.227440
New scale = 1.0275000000000007
==============================
Iteration 4
Current scale = 1.0275000000000007
Pressure = -5731.582370
Step reduced to 0.00125
New scale = 1.0262500000000008
==============================
Iteration 5
Current scale = 1.0262500000000008
Pressure = 2815.048417
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 14
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        2 |        6 |        8
    3400 |        0 |        4 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3110.08 K
Uncertainty = 88.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3109.6265650306773 88.582831491517467
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 2 6 8
3400 0 4 4
3600 0 4 4
 current fit
           1   3109.6265650306773        88.582831491517467     
 possibilities:
 current fit
           0   3109.6265650306773        88.582831491517467     
 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  -12.286399        0.127703          992.089439   15.393084            1123.947743    0.00000089    up          1.370e-08           P1 (1)
1500/1  -12.213829        0.189891          1475.210895  15.575014            283.508888     0.00000167    up          2.310e-07           P1 (1)
2000/1  -12.140517        0.255329          1983.577215  15.813012            -12128.334730  0.00000201    up          4.350e-07           P1 (1)
2800/1  -11.988781        0.367794          2857.284930  16.183730            -13781.293210  -0.00003185   down        1.660e-06           P1 (1)
2800/2  -12.040983        0.364267          2829.879455  15.830463            35778.881000   -0.00002126   down        3.190e-10           P1 (1)
2800/3  -11.996261        0.362205          2813.862420  15.991082            26000.669100   -0.00002039   down        3.660e-07           P1 (1)
2800/4  -12.034735        0.362824          2818.672140  15.921368            18736.473135   -0.00000690   down        1.540e-07           P1 (1)
3200/1  -11.906141        0.419122          3256.032400  16.259561            13617.794014   -0.00002748   down        2.420e-08           P1 (1)
3200/2  -11.976096        0.414168          3217.548320  15.986332            36765.259900   -0.00002345   down        3.150e-07           P1 (1)
3200/3  -11.587795        0.414788          3222.363675  17.324978            -18336.420995  0.00000758    up          2.100e-05           P1 (1)
3200/4  -11.752500        0.414917          3223.370520  16.711821            2815.120180    -0.00000661   down        4.820e-06           P1 (1)
3200/5  -11.612041        0.407290          3164.119090  17.127178            944.693731     0.00001763    up          3.410e-05           P1 (1)
3200/6  -11.797214        0.420070          3263.400515  16.678462            -16127.031055  -0.00000939   down        7.040e-06           P1 (1)
3200/7  -11.624155        0.409267          3179.472105  17.064839            6750.405455    0.00001610    up          3.480e-05           P1 (1)
3200/8  -11.801803        0.418568          3251.728050  16.680380            -16032.847260  -0.00001180   down        6.910e-06           P1 (1)
3400/1  -11.549782        0.437993          3402.636770  17.405145            -11106.436480  0.00001696    up          4.010e-05           P1 (1)
3400/2  -11.528286        0.441367          3428.853330  17.532417            -20979.864200  0.00000970    up          4.170e-05           P1 (1)
3400/3  -11.529011        0.435862          3386.080435  17.458552            -8409.335202   0.00000916    up          5.460e-05           P1 (1)
3400/4  -11.580470        0.436993          3394.874030  17.212376            1115.935681    0.00001058    up          1.610e-05           P1 (1)
3600/1  -11.488611        0.463356          3599.674895  17.675412            -22206.172760  0.00001575    up          5.310e-05           P1 (1)
3600/2  -11.500665        0.457505          3554.222740  17.498804            -1786.880224   0.00002280    up          5.060e-05           P1 (1)
3600/3  -11.473004        0.460820          3579.973710  17.603798            -6618.171107   0.00001690    up          3.810e-05           P1 (1)
3600/4  -11.497760        0.461424          3584.664360  17.580721            -5432.865180   0.00001152    up          5.960e-05           P1 (1)
500/1   -12.352339        0.064921          504.355819   15.245716            -985.089007    -0.00000003   down        7.010e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 14
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        2 |        6 |        8
    3400 |        0 |        4 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3109.42 K
Uncertainty = 88.60 K
====================================
slurm.61376524.out 
SLUSCHI_MLP=MatterSim-v1.0.0-5M
SLUSCHI_CONDA_ENV=chgnet
Fri Aug 14 18:50:51 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  |   00000000:81:00.0 Off |                    0 |
| N/A   32C    P0             28W /  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/5ba7e284-34c6-4abf-9f97-31d6ab510659/POSCAR
POSCAR
None
/data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/POSCAR_Re4
POSCAR_Re4
<re.Match object; span=(0, 10), match='POSCAR_Re4'>
/data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/job.json
job.json
None
/data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/jobsub_gpu_sol
jobsub_gpu_sol
None
/data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/slurm.61376524.err
slurm.61376524.err
None
/data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/slurm.61376524.out
slurm.61376524.out
None
/data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/submit_stderr.log
submit_stderr.log
None
/data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/submit_stdout.log
submit_stdout.log
None
Preparing /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4 from POSCAR_Re4
Selected MLP: MatterSim-v1.0.0-5M
  Running: /data/qhong7/qhong7/sluschi_lammps/src/SLUSCHI_lammps
  Submitted successfully: /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4
All jobs processed.
launch_sluschi.py finished. Monitoring FlagStop.out...
Detected successful completion:
/data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/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 
61376524