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Job c512c30a-890f-49ac-9711-79a7faa110c1

Job Information

Name
Cr
MLP
MatterSim-v1.0.0-5M
Space group
Im-3m (229)
Materials Project
mp-aaaaaadm
Status
Completed
Worker
sc046-949877
Created
20260810 12:02:27
Updated
20260919 20:51:35

Melting Temperature

uMLIP: 2439 +/- 46 K
PBE-corrected MT: 2285 ± 50 K
R2SCAN-corrected MT: 2614 ± 53 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:
   6.0601166200000005       -6.2977206799999994        6.8563424899999994     
   8.4844483900000007        2.0993564400000007       -6.8564825000000003     
   2.4241970500000005        8.3973092000000005        6.8565333299999995     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.108    11.109    11.109    94.096    85.902    94.096
In UNIT-cell, number of atoms:    2 total:     2
Inverse Matrix is:
   5.2888787410731768E-002   7.4042042095752936E-002   2.1154177854046271E-002
  -5.4964835558561818E-002   1.8320492702785698E-002   7.3283662591640625E-002
   4.8616970245694870E-002  -4.8615725455262299E-002   4.8615315395916840E-002
In SUPER-cell, number of atoms:  104 total:  104
POSCAR_STRCT atoms = 104
Accepted radius = 11 with 104 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps
['Cr']
elements: ['Cr']
counts: [104]
solid atom IDs: 1:104
liquid atom IDs: 105:208
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 = -40605.263500
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = -13636.147200
New scale = 0.99
==============================
Iteration 3
Current scale = 0.99
Pressure = 14489.228310
Step reduced to 0.0025
New scale = 0.9924999999999999
==============================
Iteration 4
Current scale = 0.9924999999999999
Pressure = 263.036194
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9924999999999999
==============================
Iteration 1
Current scale = 0.9924999999999999
Pressure = 32623.997200
New scale = 1.0025
==============================
Iteration 2
Current scale = 1.0025
Pressure = -27098.932500
Step reduced to 0.005
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 1822.977360
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 47904.305200
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -6325.434430
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = 18006.443120
Step reduced to 0.0025
New scale = 1.005
==============================
Iteration 4
Current scale = 1.005
Pressure = 7331.615820
New scale = 1.0074999999999998
==============================
Iteration 5
Current scale = 1.0074999999999998
Pressure = -5469.417850
Step reduced to 0.00125
New scale = 1.0062499999999999
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0062499999999999
==============================
Iteration 1
Current scale = 1.0062499999999999
Pressure = 36826.866100
New scale = 1.0162499999999999
==============================
Iteration 2
Current scale = 1.0162499999999999
Pressure = -10132.470430
Step reduced to 0.005
New scale = 1.01125
==============================
Iteration 3
Current scale = 1.01125
Pressure = 13931.161590
Step reduced to 0.0025
New scale = 1.01375
==============================
Iteration 4
Current scale = 1.01375
Pressure = 3649.095613
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/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 = 6625.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6618.5123040716944
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: 1.01375
==============================
Iteration 1
Current scale = 1.01375
Pressure = 54887.351700
New scale = 1.02375
==============================
Iteration 2
Current scale = 1.02375
Pressure = 14359.492910
New scale = 1.03375
==============================
Iteration 3
Current scale = 1.03375
Pressure = -22585.393630
Step reduced to 0.005
New scale = 1.02875
==============================
Iteration 4
Current scale = 1.02875
Pressure = -14293.844270
New scale = 1.0237500000000002
==============================
Iteration 5
Current scale = 1.0237500000000002
Pressure = 15863.292000
Step reduced to 0.0025
New scale = 1.02625
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/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 = 10819.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10808.020312120067
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: 1.01375
==============================
Iteration 1
Current scale = 1.01375
Pressure = 28585.527090
New scale = 1.02375
==============================
Iteration 2
Current scale = 1.02375
Pressure = -18167.562860
Step reduced to 0.005
New scale = 1.01875
==============================
Iteration 3
Current scale = 1.01875
Pressure = 10263.614424
Step reduced to 0.0025
New scale = 1.02125
==============================
Iteration 4
Current scale = 1.02125
Pressure = -1761.428900
Converged!
Now running full trajectory...
Completed!
==============================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2438.4977814972303
STD_LMP = 44.85708311902834
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.22135785
  PBE_energy_eV_per_atom = -9.24558093
  N_solid_PBE = 6
  SEM_lammps_solid_PBE = 6.03268116e-03 eV/atom
  SEM_PBE_solid = 5.22970479e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.84376322
  PBE_energy_eV_per_atom = -8.88974297
  N_liquid_PBE = 6
  SEM_lammps_liquid_PBE = 5.45662176e-03 eV/atom
  SEM_PBE_liquid = 6.91664592e-03 eV/atom
DH_LMP_raw_PBE = 0.37759463 eV/atom
DH_LMP_PBE = 0.34595665 eV/atom
DH_PBE = 0.32419998 eV/atom
STD_DH_LMP_PBE = 8.13436925e-03 eV/atom
STD_DH_PBE = 8.67120539e-03 eV/atom
COV_DH_PBE_LMP = 6.27532914e-05 (eV/atom)^2
Cp_solid_PBE = 2.37284856e-04 eV/atom/K
Cp_liquid_PBE = 2.37284856e-04 eV/atom/K
Cp_avg_PBE = 2.37284856e-04 eV/atom/K
DeltaT_PBE = 133.33 K
DH_raw_PBE = 0.35583797 eV/atom
MT_PBE = 2285.14451788 K
STD_PBE = 50.46007560 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 2438.4977814972303
STD_LMP = 44.85708311902834
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.22135785
  R2SCAN_energy_eV_per_atom = -14.43002384
  N_solid_R2SCAN = 6
  SEM_lammps_solid_R2SCAN = 6.03268116e-03 eV/atom
  SEM_R2SCAN_solid = 6.58279907e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.84376322
  R2SCAN_energy_eV_per_atom = -14.02753694
  N_liquid_R2SCAN = 6
  SEM_lammps_liquid_R2SCAN = 5.45662176e-03 eV/atom
  SEM_R2SCAN_liquid = 6.07784112e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.37759463 eV/atom
DH_LMP_R2SCAN = 0.34595665 eV/atom
DH_R2SCAN = 0.37084891 eV/atom
STD_DH_LMP_R2SCAN = 8.13436925e-03 eV/atom
STD_DH_R2SCAN = 8.95954219e-03 eV/atom
COV_DH_R2SCAN_LMP = 6.85175877e-05 (eV/atom)^2
Cp_solid_R2SCAN = 2.37284856e-04 eV/atom/K
Cp_liquid_R2SCAN = 2.37284856e-04 eV/atom/K
Cp_avg_R2SCAN = 2.37284856e-04 eV/atom/K
DeltaT_R2SCAN = 133.33 K
DH_raw_R2SCAN = 0.40248689 eV/atom
MT_R2SCAN = 2613.95248891 K
STD_R2SCAN = 52.72260789 K
=== DFT corrections end ===
Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/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
    2400 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2452.14 K
Uncertainty = 10437.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10416.687973490461
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.02125
==============================
Iteration 1
Current scale = 1.02125
Pressure = 2012.246877
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.02125
==============================
Iteration 1
Current scale = 1.02125
Pressure = 4731.569700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.02125
==============================
Iteration 1
Current scale = 1.02125
Pressure = -11196.178860
Step reduced to 0.005
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = 26709.696910
Step reduced to 0.0025
New scale = 1.01875
==============================
Iteration 3
Current scale = 1.01875
Pressure = 10083.606000
New scale = 1.02125
==============================
Iteration 4
Current scale = 1.02125
Pressure = -1789.097300
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 8642.038450
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = -35341.847790
Step reduced to 0.005
New scale = 1.0312500000000002
==============================
Iteration 3
Current scale = 1.0312500000000002
Pressure = -17506.573190
New scale = 1.0262500000000003
==============================
Iteration 4
Current scale = 1.0262500000000003
Pressure = 10877.027285
Step reduced to 0.0025
New scale = 1.0287500000000003
==============================
Iteration 5
Current scale = 1.0287500000000003
Pressure = -2083.202705
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 2378.460862
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = -4872.133951
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
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 |        3 |        1 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2415.39 K
Uncertainty = 8659.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2415.3869889735997 8653.0127032343407
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 1 4
2800 0 4 4
=== 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 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: 1.01375
==============================
Iteration 1
Current scale = 1.01375
Pressure = 7325.866444
New scale = 1.02375
==============================
Iteration 2
Current scale = 1.02375
Pressure = -32739.276980
Step reduced to 0.005
New scale = 1.01875
==============================
Iteration 3
Current scale = 1.01875
Pressure = -18320.266340
New scale = 1.0137500000000002
==============================
Iteration 4
Current scale = 1.0137500000000002
Pressure = -3433.724228
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0137500000000002
==============================
Iteration 1
Current scale = 1.0137500000000002
Pressure = 11200.868080
New scale = 1.0237500000000002
==============================
Iteration 2
Current scale = 1.0237500000000002
Pressure = -26174.697700
Step reduced to 0.005
New scale = 1.0187500000000003
==============================
Iteration 3
Current scale = 1.0187500000000003
Pressure = -10250.516057
New scale = 1.0137500000000004
==============================
Iteration 4
Current scale = 1.0137500000000004
Pressure = 8979.321620
Step reduced to 0.0025
New scale = 1.0162500000000003
==============================
Iteration 5
Current scale = 1.0162500000000003
Pressure = 1077.831370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0162500000000003
==============================
Iteration 1
Current scale = 1.0162500000000003
Pressure = 5588.595154
New scale = 1.0262500000000003
==============================
Iteration 2
Current scale = 1.0262500000000003
Pressure = -46940.601500
Step reduced to 0.005
New scale = 1.0212500000000004
==============================
Iteration 3
Current scale = 1.0212500000000004
Pressure = -25286.445370
New scale = 1.0162500000000005
==============================
Iteration 4
Current scale = 1.0162500000000005
Pressure = -4459.033552
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
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 |        3 |        1 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2501.94 K
Uncertainty = 178.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2501.8205370050996 178.25749247808557
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 0 4 4
 current fit
           1   2501.8205370050996        178.25749247808557     
 possibilities:
 current fit
           0   2501.8205370050996        178.25749247808557     
 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: 1.02125
==============================
Iteration 1
Current scale = 1.02125
Pressure = 8544.923070
New scale = 1.03125
==============================
Iteration 2
Current scale = 1.03125
Pressure = -25301.340000
Step reduced to 0.005
New scale = 1.02625
==============================
Iteration 3
Current scale = 1.02625
Pressure = -12302.698520
New scale = 1.0212500000000002
==============================
Iteration 4
Current scale = 1.0212500000000002
Pressure = 13416.203600
Step reduced to 0.0025
New scale = 1.0237500000000002
==============================
Iteration 5
Current scale = 1.0237500000000002
Pressure = 2649.632240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = 3112.868010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = 8680.456750
New scale = 1.0337500000000002
==============================
Iteration 2
Current scale = 1.0337500000000002
Pressure = -34976.295032
Step reduced to 0.005
New scale = 1.0287500000000003
==============================
Iteration 3
Current scale = 1.0287500000000003
Pressure = -21570.886700
New scale = 1.0237500000000004
==============================
Iteration 4
Current scale = 1.0237500000000004
Pressure = 2877.108099
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0237500000000004
==============================
Iteration 1
Current scale = 1.0237500000000004
Pressure = 3055.988228
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: 1.02125
==============================
Iteration 1
Current scale = 1.02125
Pressure = 254.309859
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.02125
==============================
Iteration 1
Current scale = 1.02125
Pressure = 702.330230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.02125
==============================
Iteration 1
Current scale = 1.02125
Pressure = -5344.335750
Step reduced to 0.005
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = 26434.026570
Step reduced to 0.0025
New scale = 1.01875
==============================
Iteration 3
Current scale = 1.01875
Pressure = 13960.212720
New scale = 1.02125
==============================
Iteration 4
Current scale = 1.02125
Pressure = 339.605500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.02125
==============================
Iteration 1
Current scale = 1.02125
Pressure = -1231.762280
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 10
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 |        6 |        2 |        8
    2600 |        0 |        4 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2438.76 K
Uncertainty = 45.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2438.8457253438514 45.127134794432138
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 6 2 8
2600 0 4 4
2800 0 4 4
 current fit
           1   2438.8457253438514        45.127134794432138     
 possibilities:
 current fit
           0   2438.8457253438514        45.127134794432138     
 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  -9.492211         0.129035          1003.080687  11.932778            -9499.421750   0.00000070    up          9.150e-09           P1 (1)
1500/1  -9.419761         0.194743          1513.872165  12.066503            -6227.417943   0.00000114    up          6.640e-08           P1 (1)
2000/1  -9.337126         0.255253          1984.259370  12.048554            28960.247800   -0.00000484   down        2.180e-07           P1 (1)
2000/2  -9.336075         0.253429          1970.083640  12.073589            24823.294200   -0.00000503   down        5.430e-08           P1 (1)
2000/3  -9.343632         0.258181          2007.022940  12.052518            27640.155100   -0.00000722   down        9.680e-08           P1 (1)
2000/4  -9.340467         0.259040          2013.704515  12.056843            26515.458750   -0.00000602   down        2.460e-07           P1 (1)
2400/1  -9.197971         0.311936          2424.896660  12.637551            -20202.748985  -0.00003025   down        4.380e-08           P1 (1)
2400/2  -9.248018         0.312887          2432.290915  12.284995            22680.661000   -0.00001469   down        3.650e-08           P1 (1)
2400/3  -9.223673         0.311710          2423.144250  12.435391            3264.357604    -0.00002539   down        1.860e-07           P1 (1)
2400/4  -8.890094         0.308737          2400.033970  13.283239            -6352.001063   0.00001304    up          4.680e-05           P1 (1)
2400/5  -8.886246         0.311028          2417.839840  13.368710            -16664.107865  0.00000584    up          5.970e-05           P1 (1)
2400/6  -9.204101         0.314722          2446.557950  12.569495            -11185.733140  -0.00003461   down        2.810e-07           P1 (1)
2400/7  -9.217665         0.307562          2390.896810  12.420524            7869.766450    -0.00002501   down        1.160e-07           P1 (1)
2400/8  -9.227532         0.311217          2419.308585  12.387520            10577.253360   -0.00002447   down        1.090e-07           P1 (1)
2600/1  -8.838460         0.324046          2519.042960  13.493672            -10534.307575  0.00001001    up          7.410e-05           P1 (1)
2600/2  -8.843868         0.334631          2601.321530  13.519585            -13722.754170  0.00000820    up          6.780e-05           P1 (1)
2600/3  -8.828272         0.331254          2575.072325  13.563406            -15255.064340  0.00000942    up          8.650e-05           P1 (1)
2600/4  -8.831631         0.332066          2581.387380  13.528339            -12293.705789  0.00001005    up          9.660e-05           P1 (1)
2800/1  -8.795148         0.360840          2805.069140  13.726281            -16197.216220  0.00001009    up          9.870e-05           P1 (1)
2800/2  -8.801157         0.360757          2804.417005  13.671487            -11294.304180  0.00000735    up          1.130e-04           P1 (1)
2800/3  -8.799591         0.359888          2797.665195  13.683190            -11721.405390  0.00000750    up          1.140e-04           P1 (1)
2800/4  -8.792491         0.358203          2784.564150  13.657382            -8867.619440   0.00001042    up          8.080e-05           P1 (1)
500/1   -9.559958         0.064270          499.612771   11.758056            221.934646     0.00000019    up          6.300e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 10
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 |        6 |        2 |        8
    2600 |        0 |        4 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2438.50 K
Uncertainty = 44.86 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/cost_table.out
Collected 92 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns)  = 92
Total wall time                 = 3:01:09
Total seconds                  = 10869
Total GPU hours                = 3.02
====================================
Submitted POSCAR 
Cr2
1.0
  -1.2120298899999999    2.0992982599999999    1.7141448399999999
  -1.2120981000000000   -2.0992983000000001    1.7140968900000000
   2.4240943100000001    0.0000580600000000    1.7140978499999999
Cr
2
direct
   0.4999999500000000    0.4999999500000000    0.5000000100000001 Cr
   0.0000000500000000    0.0000000500000000   -0.0000000100000000 Cr

Returned Output Files

No output files have been received yet.