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Job 5149ae87-d367-4178-abb4-e9edd14f9777

Job Information

Name
Ir
MLP
MatterSim-v1.0.0-5M
Space group
Fm-3m (225)
Materials Project
mp-aaaaaadx
Status
Completed
Worker
sc046-949877
Created
20260810 12:02:37
Updated
20260919 20:50:18

Melting Temperature

uMLIP: 2382 +/- 63 K
PBE-corrected MT: 2313 ± 62 K
R2SCAN-corrected MT: 2380 ± 73 K
Reported uncertainties are propagated standard errors from the solid/liquid enthalpy sampling and the uncorrected melting-temperature uncertainty.
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:
   0.0000000000000000        0.0000000000000000       -10.900557920000001     
  -11.013524030000001        2.2250666200000002        0.0000000000000000     
   1.5733571299999998        11.125333100000001        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.901    11.236    11.236    86.628    90.000    90.000
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
   0.0000000000000000       -8.8275313034994279E-002   1.7655062606998860E-002
   0.0000000000000000        1.2483994134664621E-002   8.7388150325735589E-002
  -9.1738423605385505E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   96 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps
['Ir']
elements: ['Ir']
counts: [96]
solid atom IDs: 1:96
liquid atom IDs: 97:192
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 = -31125.925100
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 3468.020058
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 = 28321.020500
New scale = 1.005
==============================
Iteration 2
Current scale = 1.005
Pressure = -48954.291600
Step reduced to 0.005
New scale = 0.9999999999999999
==============================
Iteration 3
Current scale = 0.9999999999999999
Pressure = -10840.294060
New scale = 0.9949999999999999
==============================
Iteration 4
Current scale = 0.9949999999999999
Pressure = 28321.024800
Step reduced to 0.0025
New scale = 0.9974999999999998
==============================
Iteration 5
Current scale = 0.9974999999999998
Pressure = 8443.980809
New scale = 0.9999999999999998
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9999999999999998
==============================
Iteration 1
Current scale = 0.9999999999999998
Pressure = 23199.861200
New scale = 1.0099999999999998
==============================
Iteration 2
Current scale = 1.0099999999999998
Pressure = -52091.097800
Step reduced to 0.005
New scale = 1.005
==============================
Iteration 3
Current scale = 1.005
Pressure = -15996.855418
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = 23199.910800
Step reduced to 0.0025
New scale = 1.0025
==============================
Iteration 5
Current scale = 1.0025
Pressure = 3784.288335
Converged!
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 = 58708.159200
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -14032.669680
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = 21383.198020
Step reduced to 0.0025
New scale = 1.01
==============================
Iteration 4
Current scale = 1.01
Pressure = 3526.574800
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/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 = 6619.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6620.3254028344800
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: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 138756.794000
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 74954.709300
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = 19098.136450
New scale = 1.04
==============================
Iteration 4
Current scale = 1.04
Pressure = -33694.259250
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 5
Current scale = 1.0350000000000001
Pressure = -12701.059690
New scale = 1.0300000000000002
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2050.41 K
Uncertainty = 10813.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10809.786675208257
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 95283.346300
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 26238.914300
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = -28765.075900
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = 600.018610
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2049.89 K
Uncertainty = 10846.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10868.631245722852
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 10538.413203
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -32432.448200
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 3
Current scale = 1.0150000000000001
Pressure = -16194.764009
New scale = 1.0100000000000002
==============================
Iteration 4
Current scale = 1.0100000000000002
Pressure = 10567.897709
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 5
Current scale = 1.0125000000000002
Pressure = -3023.194570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 13295.581640
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -34713.689000
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 3
Current scale = 1.0175000000000003
Pressure = -6857.055200
New scale = 1.0125000000000004
==============================
Iteration 4
Current scale = 1.0125000000000004
Pressure = 13399.283287
Step reduced to 0.0025
New scale = 1.0150000000000003
==============================
Iteration 5
Current scale = 1.0150000000000003
Pressure = 2536.666216
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 6672.364019
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = -51160.921500
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 3
Current scale = 1.0200000000000005
Pressure = -26080.410990
New scale = 1.0150000000000006
==============================
Iteration 4
Current scale = 1.0150000000000006
Pressure = 6431.071921
Step reduced to 0.0025
New scale = 1.0175000000000005
==============================
Iteration 5
Current scale = 1.0175000000000005
Pressure = -10452.209322
Step reduced to 0.00125
New scale = 1.0162500000000005
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 4255.121183
Converged!
Now running full trajectory...

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2381.5629608491145
STD_LMP = 62.77049751735071
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.49686875
  PBE_energy_eV_per_atom = -8.55500862
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 2.21612247e-02 eV/atom
  SEM_PBE_solid = 2.09962944e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.20734180
  PBE_energy_eV_per_atom = -8.27386962
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 4.70381140e-02 eV/atom
  SEM_PBE_liquid = 4.55102038e-02 eV/atom
DH_LMP_raw_PBE = 0.28952695 eV/atom
DH_LMP_PBE = 0.28952695 eV/atom
DH_PBE = 0.28113900 eV/atom
STD_DH_LMP_PBE = 5.19971542e-02 eV/atom
STD_DH_PBE = 5.01200861e-02 eV/atom
COV_DH_PBE_LMP = 2.60508098e-03 (eV/atom)^2
DH_raw_PBE = 0.28113900 eV/atom
MT_PBE = 2312.56614310 K
STD_PBE = 62.11748736 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2381.5629608491145
STD_LMP = 62.77049751735071
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.49686875
  R2SCAN_energy_eV_per_atom = -52.04121353
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 2.21612247e-02 eV/atom
  SEM_R2SCAN_solid = 2.43676207e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.20734180
  R2SCAN_energy_eV_per_atom = -51.75192974
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 4.70381140e-02 eV/atom
  SEM_R2SCAN_liquid = 4.61553679e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.28952695 eV/atom
DH_LMP_R2SCAN = 0.28952695 eV/atom
DH_R2SCAN = 0.28928379 eV/atom
STD_DH_LMP_R2SCAN = 5.19971542e-02 eV/atom
STD_DH_R2SCAN = 5.21929011e-02 eV/atom
COV_DH_R2SCAN_LMP = 2.70397585e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.28928379 eV/atom
MT_R2SCAN = 2379.56279668 K
STD_R2SCAN = 72.64199934 K
=== DFT corrections end ===
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -3222.595435
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -5642.567620
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 22737.211120
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = 7158.874050
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = -7528.888090
Step reduced to 0.00125
New scale = 1.0237500000000002
==============================
Iteration 5
Current scale = 1.0237500000000002
Pressure = 2047.812490
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        2 |        2 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2405.01 K
Uncertainty = 9740.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2405.0110374152005 9723.6846787530012
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 19269.510720
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -29500.179070
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -9255.530020
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = 20166.201550
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 5
Current scale = 1.0325000000000004
Pressure = 3839.710830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -7866.513750
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = 17384.672390
Step reduced to 0.0025
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = 9162.711060
New scale = 1.0325000000000004
==============================
Iteration 4
Current scale = 1.0325000000000004
Pressure = -3569.816144
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -4453.120450
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        2 |        2 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2412.41 K
Uncertainty = 152.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2412.0839977810915 152.49356720942427
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 0 4 4
 current fit
           1   2412.0839977810915        152.49356720942427     
 possibilities:
 current fit
           0   2412.0839977810915        152.49356720942427     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.023750000000000Pressure = 15580.125030
New scale = 1.0337500000000002
==============================
Iteration 2
Current scale = 1.0337500000000002
Pressure = -35547.344396
Step reduced to 0.005
New scale = 1.0287500000000003
==============================
Iteration 3
Current scale = 1.0287500000000003
Pressure = -10570.133270
New scale = 1.0237500000000004
==============================
Iteration 4
Current scale = 1.0237500000000004
Pressure = 15608.465620
Step reduced to 0.0025
New scale = 1.0262500000000003
==============================
Iteration 5
Current scale = 1.0262500000000003
Pressure = 4168.967890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 4008.276920
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 8345.890370
New scale = 1.0362500000000003
==============================
Iteration 2
Current scale = 1.0362500000000003
Pressure = -33500.480050
Step reduced to 0.005
New scale = 1.0312500000000004
==============================
Iteration 3
Current scale = 1.0312500000000004
Pressure = -11882.016125
New scale = 1.0262500000000006
==============================
Iteration 4
Current scale = 1.0262500000000006
Pressure = 7908.289100
Step reduced to 0.0025
New scale = 1.0287500000000005
==============================
Iteration 5
Current scale = 1.0287500000000005
Pressure = -4121.103905
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = -4432.189080
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = -2355.031070
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = 4295.831968
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = 10522.308770
New scale = 1.0337500000000002
==============================
Iteration 2
Current scale = 1.0337500000000002
Pressure = -42193.676800
Step reduced to 0.005
New scale = 1.0287500000000003
==============================
Iteration 3
Current scale = 1.0287500000000003
Pressure = -12051.443517
New scale = 1.0237500000000004
==============================
Iteration 4
Current scale = 1.0237500000000004
Pressure = 13584.335600
Step reduced to 0.0025
New scale = 1.0262500000000003
==============================
Iteration 5
Current scale = 1.0262500000000003
Pressure = -1313.576952
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 690.128320
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 12
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        4 |        4 |        8
    2600 |        0 |        4 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2381.86 K
Uncertainty = 61.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2381.6773666756972 62.497825638290578
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 4 4 8
2600 0 4 4
2800 0 4 4
 current fit
           1   2381.6773666756972        62.497825638290578     
 possibilities:
 current fit
           0   2381.6773666756972        62.497825638290578     
 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  -8.743186         0.129117          1004.120500  14.812928            6954.376630    -0.00000035   down        2.080e-08           Fm-3m (225)
1500/1  -8.667139         0.192654          1498.239625  15.062731            -4634.372936   0.00000051    up          1.290e-09           Pm (6)     
2000/1  -8.582609         0.256129          1991.872900  15.292528            -6524.554459   0.00000199    up          2.440e-08           P1 (1)     
2000/2  -8.579777         0.256440          1994.289540  15.332198            -12480.611870  0.00000251    up          9.970e-08           Fm-3m (225)
2000/3  -8.577122         0.253060          1968.008495  15.335745            -12656.319070  0.00000428    up          6.350e-08           P1 (1)     
2000/4  -8.577515         0.253298          1969.855165  15.342404            -14681.825600  0.00000335    up          1.190e-07           P1 (1)     
2400/1  -8.311159         0.311924          2425.782095  16.103205            -4899.076281   -0.00000680   down        7.700e-06           P1 (1)     
2400/2  -8.268772         0.307085          2388.150815  16.247417            1256.852726    -0.00000028   down        6.000e-06           P1 (1)     
2400/3  -8.417416         0.321179          2497.757045  16.004184            -58495.438850  -0.00002841   down        1.490e-06           P1 (1)     
2400/4  -8.463006         0.307352          2390.230005  15.439150            30697.337150   -0.00001704   down        1.420e-07           P1 (1)     
2400/5  -8.508473         0.310418          2414.068235  15.339745            25288.641293   -0.00004283   down        8.670e-08           P1 (1)     
2400/6  -8.174664         0.302857          2355.271600  16.505715            17291.824160   0.00001996    up          1.440e-05           P1 (1)     
2400/7  -8.136365         0.305767          2377.899165  16.813158            -10368.343270  0.00001780    up          3.180e-05           P1 (1)     
2400/8  -8.485514         0.316770          2463.466210  15.555184            -6492.891884   -0.00004161   down        4.400e-07           P1 (1)     
2600/1  -8.073231         0.329326          2561.119245  17.113648            -11838.854541  0.00002078    up          4.100e-05           P1 (1)     
2600/2  -8.104590         0.331539          2578.323815  16.911443            -544.259264    0.00002005    up          4.150e-05           P1 (1)     
2600/3  -8.082970         0.332400          2585.023505  17.078178            -16265.519360  0.00002088    up          3.740e-05           P1 (1)     
2600/4  -8.066930         0.330626          2571.225065  17.111175            -4246.623619   0.00002211    up          4.730e-05           P1 (1)     
2800/1  -8.025003         0.360226          2801.418530  17.385174            -21836.152765  0.00001593    up          7.000e-05           P1 (1)     
2800/2  -8.004108         0.365471          2842.207050  17.547378            -27665.642170  0.00001236    up          6.280e-05           P1 (1)     
2800/3  -8.019570         0.360643          2804.661945  17.447016            -24826.312280  0.00001436    up          5.680e-05           P1 (1)     
2800/4  -8.023393         0.358206          2785.713645  17.412908            -22791.415425  0.00001219    up          4.790e-05           P1 (1)     
500/1   -8.801881         0.063279          492.108570   14.695641            -465.448277    0.00000031    up          2.830e-09           Fm-3m (225)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 12
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        4 |        4 |        8
    2600 |        0 |        4 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2381.56 K
Uncertainty = 62.77 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps/cost_table.out
Collected 100 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns)  = 100
Total wall time                 = 2:52:23
Total seconds                  = 10343
Total GPU hours                = 2.87
====================================
Submitted POSCAR 
Ir1
1.0
   2.3600407200000002   -0.0000000000000000    1.3625697400000001
   0.7866795700000000    2.2250666200000002    1.3625697400000001
   0.0000000000000000   -0.0000000000000000    2.7251394800000002
Ir
1
direct
   0.0000000000000000   -0.0000000000000000    0.0000000000000000 Ir

Returned Output Files

No output files have been received yet.