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Job 5b181a67-3296-4cb4-9d71-0e9aa641f44a

Job Information

Name
Cr
MLP
Allegro-OAM-L
Space group
Space group: tol=0.02: P1 (1) tol=0.05: P1 (1) tol=0.1: P1 (1) tol=0.2: P1 (1) tol=0.5: None tol=1.0: None Symmetrized lattice: [[1.11759181e+01 0.00000000e+00 0.00000000e+00] [7.30519552e-16 1.19302897e+01 0.00000000e+00] [1.47115195e-15 1.47115195e-15 2.40257347e+01]]
Materials Project
mp-aaaaaadm
Status
Completed
Worker
sc022-1815649
Created
20260611 08:09:22
Updated
20260622 14:33:24

Melting Temperature

uMLIP: 2319 +/- 112 K
PBE Correction: 2117 K
Expt Correction: 2378 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:
   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/5b181a67-3296-4cb4-9d71-0e9aa641f44a/Cr2/Dir_lammps
['Cr']
elements: ['Cr']
counts: [104]
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 = -49284.953500
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = -21767.337200
New scale = 0.99
==============================
Iteration 3
Current scale = 0.99
Pressure = 7826.108050
Step reduced to 0.0025
New scale = 0.9924999999999999
==============================
Iteration 4
Current scale = 0.9924999999999999
Pressure = -7257.008820
Step reduced to 0.00125
New scale = 0.99125
==============================
Iteration 5
Current scale = 0.99125
Pressure = 213.783904
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.99125
==============================
Iteration 1
Current scale = 0.99125
Pressure = 27788.668100
New scale = 1.00125
==============================
Iteration 2
Current scale = 1.00125
Pressure = -32095.215100
Step reduced to 0.005
New scale = 0.99625
==============================
Iteration 3
Current scale = 0.99625
Pressure = -3285.649568
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.99625
==============================
Iteration 1
Current scale = 0.99625
Pressure = 55059.971100
New scale = 1.0062499999999999
==============================
Iteration 2
Current scale = 1.0062499999999999
Pressure = -2726.735890
Converged!
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 = 44001.844800
New scale = 1.0162499999999999
==============================
Iteration 2
Current scale = 1.0162499999999999
Pressure = -1290.777888
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/5b181a67-3296-4cb4-9d71-0e9aa641f44a/Cr2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5b181a67-3296-4cb4-9d71-0e9aa641f44a/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 = 6613.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6646.7799305215804
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: 1.0162499999999999
==============================
Iteration 1
Current scale = 1.0162499999999999
Pressure = 36000.611430
New scale = 1.0262499999999999
==============================
Iteration 2
Current scale = 1.0262499999999999
Pressure = -13880.456570
Step reduced to 0.005
New scale = 1.02125
==============================
Iteration 3
Current scale = 1.02125
Pressure = 4902.427650
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5b181a67-3296-4cb4-9d71-0e9aa641f44a/Cr2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5b181a67-3296-4cb4-9d71-0e9aa641f44a/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 = 10784.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10821.251344868106
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: 1.0162499999999999
==============================
Iteration 1
Current scale = 1.0162499999999999
Pressure = 10768.800700
New scale = 1.0262499999999999
==============================
Iteration 2
Current scale = 1.0262499999999999
Pressure = -27437.673600
Step reduced to 0.005
New scale = 1.02125
==============================
Iteration 3
Current scale = 1.02125
Pressure = -7706.080722
New scale = 1.01625
==============================
Iteration 4
Current scale = 1.01625
Pressure = 10241.467200
Step reduced to 0.0025
New scale = 1.01875
==============================
Iteration 5
Current scale = 1.01875
Pressure = 1619.544526
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5b181a67-3296-4cb4-9d71-0e9aa641f44a/Cr2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5b181a67-3296-4cb4-9d71-0e9aa641f44a/Cr2/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 = 10851.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10863.581192683991
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: 1.0162499999999999
==============================
Iteration 1
Current scale = 1.0162499999999999
Pressure = -11672.474450
Step reduced to 0.005
New scale = 1.01125
==============================
Iteration 2
Current scale = 1.01125
Pressure = 9555.325470
Step reduced to 0.0025
New scale = 1.01375
==============================
Iteration 3
Current scale = 1.01375
Pressure = 1714.064384
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.01375
==============================
Iteration 1
Current scale = 1.01375
Pressure = 3355.832969
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.01375
==============================
Iteration 1
Current scale = 1.01375
Pressure = -6545.155564
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 2
Current scale = 1.00875
Pressure = 26580.440650
Step reduced to 0.0025
New scale = 1.01125
==============================
Iteration 3
Current scale = 1.01125
Pressure = 7837.691730
New scale = 1.01375
==============================
Iteration 4
Current scale = 1.01375
Pressure = -2858.994810
Converged!
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: 1.01875
==============================
Iteration 1
Current scale = 1.01875
Pressure = -7009.703484
Step reduced to 0.005
New scale = 1.0137500000000002
==============================
Iteration 2
Current scale = 1.0137500000000002
Pressure = 21764.104590
Step reduced to 0.0025
New scale = 1.01625
==============================
Iteration 3
Current scale = 1.01625
Pressure = 10719.494690
New scale = 1.01875
==============================
Iteration 4
Current scale = 1.01875
Pressure = -6975.159747
Step reduced to 0.00125
New scale = 1.0175
==============================
Iteration 5
Current scale = 1.0175
Pressure = 3968.890960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 5551.024770
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = -36525.186500
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = -20326.207550
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = 16273.125690
Step reduced to 0.0025
New scale = 1.0200000000000002
==============================
Iteration 5
Current scale = 1.0200000000000002
Pressure = -3153.908450
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -8423.104830
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 2
Current scale = 1.0150000000000003
Pressure = 15035.572700
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 3
Current scale = 1.0175000000000003
Pressure = 5562.442396
New scale = 1.0200000000000002
==============================
Iteration 4
Current scale = 1.0200000000000002
Pressure = 3355.905079
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5b181a67-3296-4cb4-9d71-0e9aa641f44a/Cr2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5b181a67-3296-4cb4-9d71-0e9aa641f44a/Cr2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
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 |        1 |        3 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2373.13 K
Uncertainty = 9579.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2373.1287594102000 9564.2169302611510
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 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: 1.02125
==============================
Iteration 1
Current scale = 1.02125
Pressure = 8808.120313
New scale = 1.03125
==============================
Iteration 2
Current scale = 1.03125
Pressure = -31251.750200
Step reduced to 0.005
New scale = 1.02625
==============================
Iteration 3
Current scale = 1.02625
Pressure = -14400.094214
New scale = 1.0212500000000002
==============================
Iteration 4
Current scale = 1.0212500000000002
Pressure = 12709.993460
Step reduced to 0.0025
New scale = 1.0237500000000002
==============================
Iteration 5
Current scale = 1.0237500000000002
Pressure = -2814.722896
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = 1218.313380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = 2133.354180
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/5b181a67-3296-4cb4-9d71-0e9aa641f44a/Cr2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5b181a67-3296-4cb4-9d71-0e9aa641f44a/Cr2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
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 |        1 |        3 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2318.13 K
Uncertainty = 112.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2318.8900014375085 111.50540180083264
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 4
2800 0 4 4
 current fit
           1   2318.8900014375085        111.50540180083264     
 possibilities:
 current fit
           0   2318.8900014375085        111.50540180083264     
 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  -9.499194         0.128085          995.695323   11.968699            -5954.483035   0.00000063    up          1.020e-08           P1 (1)
1500/1  -9.419803         0.192666          1497.726180  12.112678            -4421.632263   0.00000117    up          3.340e-08           P1 (1)
2000/1  -9.337041         0.258103          2006.416255  12.119839            24884.524750   -0.00000399   down        6.330e-08           P1 (1)
2000/2  -9.333070         0.257301          2000.186945  12.130511            24567.566650   -0.00000961   down        8.210e-08           P1 (1)
2000/3  -9.337236         0.256131          1991.084610  12.113554            27505.436400   -0.00000734   down        2.110e-07           P1 (1)
2000/4  -9.335792         0.257178          1999.226685  12.113663            26526.542350   -0.00000658   down        2.800e-09           P1 (1)
2400/1  -8.917342         0.308069          2394.841775  13.107728            4750.992621    0.00001826    up          4.980e-05           P1 (1)
2400/2  -9.173739         0.312814          2431.723515  12.822581            -31250.713850  -0.00003614   down        2.220e-07           P1 (1)
2400/3  -8.903641         0.306987          2386.430435  13.222140            -4880.641264   0.00001148    up          6.180e-05           P1 (1)
2400/4  -8.923694         0.302883          2354.525500  13.071516            7861.498327    0.00001996    up          4.320e-05           P1 (1)
2800/1  -8.806187         0.356866          2774.175345  13.666152            -15428.789435  0.00001104    up          1.100e-04           P1 (1)
2800/2  -8.806186         0.361395          2809.378225  13.665602            -17074.163615  0.00000725    up          9.980e-05           P1 (1)
2800/3  -8.813429         0.358174          2784.344115  13.631944            -14542.235710  0.00000969    up          9.020e-05           P1 (1)
2800/4  -8.827045         0.363798          2828.058955  13.633643            -19230.488825  0.00000709    up          9.630e-05           P1 (1)
500/1   -9.572940         0.064826          503.941436   11.796529            322.195682     0.00000000    up          1.760e-10           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/5b181a67-3296-4cb4-9d71-0e9aa641f44a/Cr2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5b181a67-3296-4cb4-9d71-0e9aa641f44a/Cr2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
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 |        1 |        3 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2318.68 K
Uncertainty = 112.39 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/5b181a67-3296-4cb4-9d71-0e9aa641f44a/Cr2/Dir_lammps/cost_table.out
Collected 64 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 64
Total wall time                 = 23:04:50
Total seconds                  = 83090
Total GPU hours                = 23.08
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2318.6814176658945
STD_LMP = 112.38618388331184
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.30406481
  PBE_energy_eV_per_atom = -9.29891305
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.90960481
  PBE_energy_eV_per_atom = -8.93248648
DH_LMP_raw_PBE = 0.39446000 eV/atom
DH_LMP_PBE = 0.32179400 eV/atom
DH_PBE = 0.29376057 eV/atom
Cp_solid_PBE = 1.92762840e-04 eV/atom/K
Cp_liquid_PBE = 2.61399639e-04 eV/atom/K
Cp_avg_PBE = 2.27081240e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.36642657 eV/atom
MT_PBE = 2116.68698025 K
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.