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Job d8026430-6a99-4cf2-8051-87db3ce6fc28

Job Information

Name
YPO4
MLP
mace-mpa-0-medium
Space group
I4_1/amd (141)
Materials Project
mp-aaaaahpk
Status
Completed
Worker
dt-login03.delta.ncsa.illinois.edu-172330
Created
20260803 13:28:24
Updated
20260813 15:46:16

Melting Temperature

uMLIP: 1812 +/- 34 K
PBE Correction: 1755 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:
  -2.3852099600000001       -4.5395668100000002        8.8927203199999987     
   6.2429502499999998       -9.0666770999999997       -2.5626442499999995     
   7.8860101699999996        4.5345842200000002        6.7078075399999992     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.265    11.302    11.302    94.072    79.946    88.282
In UNIT-cell, number of atoms:    2    2    8 total:    12
Inverse Matrix is:
  -3.8233206408097263E-002   5.5002700438751780E-002   7.1699964954253959E-002
  -4.8249478706719279E-002  -6.6933651522474227E-002   3.8394360748024318E-002
   7.7566146051453275E-002  -1.9415520537828277E-002   3.8831001522314321E-002
In SUPER-cell, number of atoms:   18   18   72 total:  108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/d8026430-6a99-4cf2-8051-87db3ce6fc28/Y2P2O8/Dir_lammps
['Y', 'P', 'O']
elements: ['Y', 'P', 'O']
counts: [18, 18, 72]
solid atom IDs: 1:108
liquid atom IDs: 109:216
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 = 16620.839920
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -17798.094690
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -1571.168399
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 14783.994870
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -19494.260810
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -2917.518890
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 25263.013100
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -6485.422570
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 7477.692130
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = -539.406830
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 67954.847200
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 47301.613800
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = 33113.410500
New scale = 1.0475000000000003
==============================
Iteration 4
Current scale = 1.0475000000000003
Pressure = 16852.382470
New scale = 1.0575000000000003
==============================
Iteration 5
Current scale = 1.0575000000000003
Pressure = 7943.835870
New scale = 1.0675000000000003
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/d8026430-6a99-4cf2-8051-87db3ce6fc28/Y2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d8026430-6a99-4cf2-8051-87db3ce6fc28/Y2P2O8/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1514.74 K
Uncertainty = 7255.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7263.8185341240087
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0675000000000003
==============================
Iteration 1
Current scale = 1.0675000000000003
Pressure = -17278.939200
Step reduced to 0.005
New scale = 1.0625000000000004
==============================
Iteration 2
Current scale = 1.0625000000000004
Pressure = -15315.180830
New scale = 1.0575000000000006
==============================
Iteration 3
Current scale = 1.0575000000000006
Pressure = -8603.380530
New scale = 1.0525000000000007
==============================
Iteration 4
Current scale = 1.0525000000000007
Pressure = -523.591540
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d8026430-6a99-4cf2-8051-87db3ce6fc28/Y2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d8026430-6a99-4cf2-8051-87db3ce6fc28/Y2P2O8/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
    1750 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1771.86 K
Uncertainty = 6964.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6973.1200696633914
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0675000000000003
==============================
Iteration 1
Current scale = 1.0675000000000003
Pressure = -7508.766670
Step reduced to 0.005
New scale = 1.0625000000000004
==============================
Iteration 2
Current scale = 1.0625000000000004
Pressure = -3415.536182
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d8026430-6a99-4cf2-8051-87db3ce6fc28/Y2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d8026430-6a99-4cf2-8051-87db3ce6fc28/Y2P2O8/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
    1750 |        1 |        0 |        1
    1875 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1793.55 K
Uncertainty = 6981.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1793.5516874999998 6986.0744164691096
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -3985.713820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -2876.769040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -11720.932409
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = 1609.057968
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0625000000000004
==============================
Iteration 1
Current scale = 1.0625000000000004
Pressure = 4856.342910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0625000000000004
==============================
Iteration 1
Current scale = 1.0625000000000004
Pressure = 4140.168787
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0625000000000004
==============================
Iteration 1
Current scale = 1.0625000000000004
Pressure = -1592.926210
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d8026430-6a99-4cf2-8051-87db3ce6fc28/Y2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d8026430-6a99-4cf2-8051-87db3ce6fc28/Y2P2O8/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
    1750 |        4 |        0 |        4
    1875 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1812.13 K
Uncertainty = 33.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1812.0749292422618 33.287865189910853
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 0 4 4
2000 0 1 1
 current fit
           1   1812.0749292422618        33.287865189910853     
 possibilities:
 current fit
           0   1812.0749292422618        33.287865189910853     
 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  -8.170053         0.127702          992.542440   12.625781            2639.228836   -0.00000008   down        5.920e-07              
1500/1  -8.068290         0.193574          1504.518475  12.791630            5910.659821   -0.00000064   down        2.350e-07              
1750/1  -7.915322         0.227832          1770.784060  14.564385            4228.421898   -0.00000343   down        2.110e-06              
1750/2  -7.934783         0.223824          1739.629380  14.364986            -3651.025730  -0.00000074   down        3.000e-06              
1750/3  -7.901052         0.226604          1761.236860  14.175923            1873.690050   -0.00000287   down        6.210e-07              
1750/4  -7.903536         0.226566          1760.942300  14.403044            -5611.846718  0.00000044    up          8.860e-07              
1875/1  -7.856432         0.241798          1879.330125  15.341888            4168.153565   -0.00000631   down        4.320e-06              
1875/2  -7.838597         0.242701          1886.350970  15.346893            2597.703915   0.00000362    up          4.770e-06              
1875/3  -7.842719         0.239327          1860.123265  15.765404            1851.457853   0.00000089    up          3.510e-06              
1875/4  -7.867866         0.236884          1841.139755  14.822789            -6068.637671  -0.00000058   down        5.720e-06              
2000/1  -7.826257         0.256002          1989.729490  15.394441            4954.604320   0.00000117    up          1.010e-05              
500/1   -8.238673         0.065142          506.304408   12.483041            -345.123114   0.00000000    up          3.320e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/d8026430-6a99-4cf2-8051-87db3ce6fc28/Y2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d8026430-6a99-4cf2-8051-87db3ce6fc28/Y2P2O8/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
    1750 |        4 |        0 |        4
    1875 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1812.03 K
Uncertainty = 33.28 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/d8026430-6a99-4cf2-8051-87db3ce6fc28/Y2P2O8/Dir_lammps/cost_table.out
Collected 40 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 40
Total wall time                 = 27:44:36
Total seconds                  = 99876
Total GPU hours                = 27.74
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1812.02959772192
STD_LMP = 33.28286970232025
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.91878229
  PBE_energy_eV_per_atom = -7.94222828
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.85424063
  PBE_energy_eV_per_atom = -7.87899824
DH_LMP_raw_PBE = 0.06454167 eV/atom
DH_LMP_PBE = 0.04168308 eV/atom
DH_PBE = 0.04037146 eV/atom
Cp_solid_PBE = 2.35208608e-04 eV/atom/K
Cp_liquid_PBE = 1.30528704e-04 eV/atom/K
Cp_avg_PBE = 1.82868656e-04 eV/atom/K
DeltaT_PBE = 125.00 K
DH_raw_PBE = 0.06323004 eV/atom
MT_PBE = 1755.01108399 K
Submitted POSCAR 
Y2 P2 O8
1.0
   5.5047234600000001    0.0024913100000000   -1.5825190099999999
  -3.1208212500000001    4.5345842000000003   -1.5825190200000001
  -0.0013077500000000   -0.0024913000000000    5.7276822899999997
Y P O
2 2 8
direct
   0.1250000000000000    0.8750000000000000    0.2500000000000000 Y
   0.8750000000000000    0.1250000000000000    0.7500000000000000 Y
   0.3750000000000000    0.6250000000000000    0.7500000000000000 P
   0.6250000000000000    0.3750000000000000    0.2500000000000000 P
   0.7839455200000000    0.3592978400000000    0.0753533200000000 O
   0.7085922000000000    0.7839455200000000    0.9246466800000001 O
   0.3592978400000000    0.7839455200000000    0.5753533199999999 O
   0.7839455200000000    0.7085922000000000    0.4246466800000000 O
   0.2914078000000000    0.2160544800000000    0.0753533200000000 O
   0.2160544800000000    0.6407021600000000    0.9246466800000001 O
   0.2160544800000000    0.2914078000000000    0.5753533199999999 O
   0.6407021600000000    0.2160544800000000    0.4246466800000000 O

Returned Output Files

No output files have been received yet.