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Job ae9393b6-1a60-442b-af2c-ad124574232c

Job Information

Name
YPO4
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: [[1.21467420e+01 0.00000000e+00 0.00000000e+00] [8.11449464e-16 1.32519754e+01 0.00000000e+00] [1.52144350e-15 1.52144350e-15 2.48470580e+01]]
Materials Project
mp-aaaaahpk
Status
Completed
Worker
sc016-1076240
Created
20260731 11:45:37
Updated
20260813 15:44:59

Melting Temperature

uMLIP: 1736 +/- 70 K
PBE Correction: 1820 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
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/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 = 17379.695620
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -17982.889790
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -869.394178
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 = 13193.565660
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -21974.712700
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -5653.470637
New scale = 1.0050000000000003
==============================
Iteration 4
Current scale = 1.0050000000000003
Pressure = 13194.745290
Step reduced to 0.0025
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = 3295.126536
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 28639.350600
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -1745.333831
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 = 70928.541600
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 50360.439100
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = 26752.406200
New scale = 1.0475000000000003
==============================
Iteration 4
Current scale = 1.0475000000000003
Pressure = 24267.644400
New scale = 1.0575000000000003
==============================
Iteration 5
Current scale = 1.0575000000000003
Pressure = 8208.841930
New scale = 1.0675000000000003
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/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 = 7251.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7225.0056378444469
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 = -16787.145590
Step reduced to 0.005
New scale = 1.0625000000000004
==============================
Iteration 2
Current scale = 1.0625000000000004
Pressure = -7782.294533
New scale = 1.0575000000000006
==============================
Iteration 3
Current scale = 1.0575000000000006
Pressure = 2402.771200
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1539.20 K
Uncertainty = 7272.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7268.7868977692688
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 38649.029880
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 18560.756600
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = 6703.073820
New scale = 1.0475000000000003
==============================
Iteration 4
Current scale = 1.0475000000000003
Pressure = -14194.874377
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 5
Current scale = 1.0425000000000004
Pressure = -12253.500990
New scale = 1.0375000000000005
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/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
    1625 |        1 |        0 |        1
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1655.45 K
Uncertainty = 7017.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1655.4482070000001 7014.1146931147150
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 5363.755687
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = -4131.067520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = -6663.564065
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = 4259.373760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 2736.744851
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0575000000000006
==============================
Iteration 1
Current scale = 1.0575000000000006
Pressure = -10177.501758
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = 9107.006220
Step reduced to 0.0025
New scale = 1.0550000000000006
==============================
Iteration 3
Current scale = 1.0550000000000006
Pressure = 6414.932230
New scale = 1.0575000000000006
==============================
Iteration 4
Current scale = 1.0575000000000006
Pressure = 3097.363030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0575000000000006
==============================
Iteration 1
Current scale = 1.0575000000000006
Pressure = -10685.518630
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = 9774.575660
Step reduced to 0.0025
New scale = 1.0550000000000006
==============================
Iteration 3
Current scale = 1.0550000000000006
Pressure = -4571.977660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 157.208550
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/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
    1625 |        4 |        0 |        4
    1750 |        1 |        3 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1746.11 K
Uncertainty = 6032.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1746.1089854639999 6050.7599761574438
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 1 3 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
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 = -462.634360
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1625 |        4 |        0 |        4
    1750 |        1 |        3 |        4
    1875 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1758.70 K
Uncertainty = 6573.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1758.7024070000000 6608.9421936068902
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 1 3 4
1875 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0675000000000003
==============================
Iteration 1
Current scale = 1.0675000000000003
Pressure = -5788.333834
Step reduced to 0.005
New scale = 1.0625000000000004
==============================
Iteration 2
Current scale = 1.0625000000000004
Pressure = 5618.885550
Step reduced to 0.0025
New scale = 1.0650000000000004
==============================
Iteration 3
Current scale = 1.0650000000000004
Pressure = -5470.671360
Step reduced to 0.00125
New scale = 1.0637500000000004
==============================
Iteration 4
Current scale = 1.0637500000000004
Pressure = 2889.721210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = 3663.755970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = 5010.934085
New scale = 1.0737500000000004
==============================
Iteration 2
Current scale = 1.0737500000000004
Pressure = -9928.942743
Step reduced to 0.005
New scale = 1.0687500000000005
==============================
Iteration 3
Current scale = 1.0687500000000005
Pressure = -8459.516420
New scale = 1.0637500000000006
==============================
Iteration 4
Current scale = 1.0637500000000006
Pressure = 9067.891930
Step reduced to 0.0025
New scale = 1.0662500000000006
==============================
Iteration 5
Current scale = 1.0662500000000006
Pressure = -14532.416284
Step reduced to 0.00125
New scale = 1.0650000000000006
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0675000000000003
==============================
Iteration 1
Current scale = 1.0675000000000003
Pressure = 2690.405980
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0675000000000003
==============================
Iteration 1
Current scale = 1.0675000000000003
Pressure = -4858.914270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0675000000000003
==============================
Iteration 1
Current scale = 1.0675000000000003
Pressure = -4341.920680
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 10
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1625 |        4 |        0 |        4
    1750 |        1 |        3 |        4
    1875 |        1 |        3 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1735.69 K
Uncertainty = 69.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1735.7330675684116 69.984037132770652
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 1 3 4
1875 1 3 4
2000 0 4 4
 current fit
           1   1735.7330675684116        69.984037132770652     
 possibilities:
 current fit
           1   1735.1547987757760        69.884273561063225     
 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  -8.171967         0.128588          999.426245   12.637223            1624.942754   -0.00000023   down        2.360e-08           P1 (1)
1500/1  -8.106672         0.197157          1532.364080  12.769171            4611.316866   -0.00000110   down        1.930e-08           P1 (1)
1625/1  -8.011441         0.209574          1628.876465  13.066141            9042.479117   -0.00000385   down        1.810e-07           P1 (1)
1625/2  -7.979120         0.212084          1648.386135  13.739390            -8307.294668  -0.00000355   down        2.380e-07           P1 (1)
1625/3  -7.978781         0.208537          1620.819775  13.605090            5611.910650   -0.00000160   down        1.730e-07           P1 (1)
1625/4  -7.925893         0.205047          1593.693365  14.292374            -1115.039971  0.00000169    up          3.030e-07           P1 (1)
1750/1  -7.919719         0.222596          1730.083930  14.197759            2380.480923   -0.00000016   down        3.980e-06           P1 (1)
1750/2  -7.908505         0.225836          1755.272655  14.384124            1616.837097   -0.00000357   down        2.800e-07           P1 (1)
1750/3  -7.865549         0.223878          1740.049390  15.378987            1240.585100   0.00000173    up          5.720e-06           P1 (1)
1750/4  -7.888752         0.224680          1746.285090  15.211510            1186.705489   -0.00000009   down        6.500e-06           P1 (1)
1875/1  -7.876939         0.242041          1881.221585  15.536453            1762.749293   -0.00000163   down        1.910e-06           P1 (1)
1875/2  -7.855369         0.241818          1879.484660  15.467227            8982.632675   -0.00000112   down        1.480e-05           P1 (1)
1875/3  -7.839072         0.244485          1900.212110  15.732186            2032.883710   -0.00000077   down        6.970e-06           P1 (1)
1875/4  -7.846799         0.237737          1847.766110  15.569968            12751.050025  -0.00000408   down        2.050e-05           P1 (1)
2000/1  -7.800412         0.257247          1999.406950  16.029979            2645.093625   -0.00000005   down        1.600e-05           P1 (1)
2000/2  -7.813570         0.253641          1971.380080  15.702823            7668.839901   0.00000181    up          6.740e-06           P1 (1)
2000/3  -7.839961         0.256602          1994.391685  15.832450            5797.052580   -0.00000225   down        3.080e-06           P1 (1)
2000/4  -7.815275         0.251252          1952.814055  15.899447            7630.357443   -0.00000003   down        1.450e-05           P1 (1)
500/1   -8.239932         0.064688          502.772703   12.498722            -569.678621   -0.00000001   down        6.020e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 10
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1625 |        4 |        0 |        4
    1750 |        1 |        3 |        4
    1875 |        1 |        3 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1735.79 K
Uncertainty = 69.66 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/Dir_lammps/cost_table.out
Collected 69 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns)  = 69
Total wall time                 = 24:53:12
Total seconds                  = 89592
Total GPU hours                = 24.89
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1735.7912290386223
STD_LMP = 69.66380385628668
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.96006602
  PBE_energy_eV_per_atom = -7.98011369
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.88801173
  PBE_energy_eV_per_atom = -7.90583587
DH_LMP_raw_PBE = 0.07205429 eV/atom
DH_LMP_PBE = 0.04585068 eV/atom
DH_PBE = 0.04807421 eV/atom
Cp_solid_PBE = 2.63091540e-04 eV/atom/K
Cp_liquid_PBE = 2.60980710e-04 eV/atom/K
Cp_avg_PBE = 2.62036125e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.07427782 eV/atom
MT_PBE = 1819.96846829 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.