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Job f335623e-2843-451e-8952-7d671d379b60

Job Information

Name
YPO4
MLP
MatterSim-v1.0.0-5M
Space group
I4_1/amd (141)
Materials Project
mp-aaaaahpk
Status
Completed
Worker
sc046-949877
Created
20260810 12:02:09
Updated
20260919 20:52:05

Melting Temperature

uMLIP: 1684 +/- 51 K
PBE-corrected MT: 1881 ± 68 K
R2SCAN-corrected MT: 2831 ± 308 K unreliable
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:
  -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/f335623e-2843-451e-8952-7d671d379b60/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 = 16204.812520
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -19872.680220
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -2322.160846
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 = 10757.090420
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -22390.801720
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -6054.922150
New scale = 1.0050000000000003
==============================
Iteration 4
Current scale = 1.0050000000000003
Pressure = 10757.299620
Step reduced to 0.0025
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = 2676.349790
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 = 45443.762530
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 174.239960
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 = 70181.880960
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 45692.117300
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = 35591.870000
New scale = 1.0475000000000003
==============================
Iteration 4
Current scale = 1.0475000000000003
Pressure = 15299.961300
New scale = 1.0575000000000003
==============================
Iteration 5
Current scale = 1.0575000000000003
Pressure = 19453.944100
New scale = 1.0675000000000003
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/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 = 7243.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7249.7417549342736
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 = -9707.864412
Step reduced to 0.005
New scale = 1.0625000000000004
==============================
Iteration 2
Current scale = 1.0625000000000004
Pressure = -21387.828067
New scale = 1.0575000000000006
==============================
Iteration 3
Current scale = 1.0575000000000006
Pressure = -7911.514010
New scale = 1.0525000000000007
==============================
Iteration 4
Current scale = 1.0525000000000007
Pressure = -4974.069910
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/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 = 7270.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7279.2246859632151
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 = 45780.870040
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 21481.399100
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1684.317536832974
STD_LMP = 50.03316564068423
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.01860087
  PBE_energy_eV_per_atom = -8.04763706
  N_solid_PBE = 8
  SEM_lammps_solid_PBE = 1.43350033e-02 eV/atom
  SEM_PBE_solid = 1.50727003e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.87887917
  PBE_energy_eV_per_atom = -7.90189702
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 5.56344692e-03 eV/atom
  SEM_PBE_liquid = 5.89496077e-03 eV/atom
DH_LMP_raw_PBE = 0.13972170 eV/atom
DH_LMP_PBE = 0.05146839 eV/atom
DH_PBE = 0.05748672 eV/atom
STD_DH_LMP_PBE = 1.53767441e-02 eV/atom
STD_DH_PBE = 1.61844635e-02 eV/atom
COV_DH_PBE_LMP = 2.48657656e-04 (eV/atom)^2
Cp_solid_PBE = 6.39627315e-04 eV/atom/K
Cp_liquid_PBE = 6.15530864e-04 eV/atom/K
Cp_avg_PBE = 6.27579090e-04 eV/atom/K
DeltaT_PBE = 140.62 K
DH_raw_PBE = 0.14574003 eV/atom
MT_PBE = 1881.26913900 K
STD_PBE = 68.32126168 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 1684.317536832974
STD_LMP = 50.03316564068423
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.01860087
  R2SCAN_energy_eV_per_atom = -11.88612220
  N_solid_R2SCAN = 8
  SEM_lammps_solid_R2SCAN = 1.43350033e-02 eV/atom
  SEM_R2SCAN_solid = 1.97819842e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -7.87887917
  R2SCAN_energy_eV_per_atom = -11.71136348
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 5.56344692e-03 eV/atom
  SEM_R2SCAN_liquid = 7.63303438e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.13972170 eV/atom
DH_LMP_R2SCAN = 0.05146839 eV/atom
DH_R2SCAN = 0.08650541 eV/atom
STD_DH_LMP_R2SCAN = 1.53767441e-02 eV/atom
STD_DH_R2SCAN = 2.12035401e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.08030640e-04 (eV/atom)^2
Cp_solid_R2SCAN = 6.39627315e-04 eV/atom/K
Cp_liquid_R2SCAN = 6.15530864e-04 eV/atom/K
Cp_avg_R2SCAN = 6.27579090e-04 eV/atom/K
DeltaT_R2SCAN = 140.62 K
DH_raw_R2SCAN = 0.17475872 eV/atom
MT_R2SCAN = 2830.91385028 K
STD_R2SCAN = 308.18157511 K
=== DFT corrections end ===
Pressure = 2840.413010
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/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 = 7018.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1655.4482070000001 7020.1362793048484
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: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 1826.428590
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 16569.028600
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = -7048.442980
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = 4049.131370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -13649.453600
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 1579.142820
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: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = 2343.398545
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 = -2395.468837
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 = -2321.758020
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/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
    1625 |        3 |        1 |        4
    1750 |        1 |        3 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1688.12 K
Uncertainty = 6806.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1688.1220440000002 6791.0174162645562
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 3 1 4
1750 1 3 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
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: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 15597.015890
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -5612.417328
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = -779.261870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = -840.360900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 8092.279750
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = -9594.022460
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = -30436.084500
New scale = 1.0225000000000006
==============================
Iteration 4
Current scale = 1.0225000000000006
Pressure = 21175.599190
Step reduced to 0.0025
New scale = 1.0250000000000006
==============================
Iteration 5
Current scale = 1.0250000000000006
Pressure = -6341.285020
Step reduced to 0.00125
New scale = 1.0237500000000006
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
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 = -12107.209620
Step reduced to 0.005
New scale = 1.0625000000000004
==============================
Iteration 2
Current scale = 1.0625000000000004
Pressure = -3191.116000
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Wrote /d/data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        4 |        0 |        4
    1625 |        3 |        1 |        4
    1750 |        1 |        3 |        4
    1875 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1685.53 K
Uncertainty = 1531.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1685.5348541283840 1539.4049127931489
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 3 1 4
1750 1 3 4
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
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 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
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: 1.0625000000000004
==============================
Iteration 1
Current scale = 1.0625000000000004
Pressure = -9826.799425
Step reduced to 0.005
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.057500000000000Pressure = 1485.784360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0575000000000006
==============================
Iteration 1
Current scale = 1.0575000000000006
Pressure = 7313.941090
New scale = 1.0675000000000006
==============================
Iteration 2
Current scale = 1.0675000000000006
Pressure = -147.389470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = -6562.704200
Step reduced to 0.005
New scale = 1.0625000000000007
==============================
Iteration 2
Current scale = 1.0625000000000007
Pressure = -8105.355290
New scale = 1.0575000000000008
==============================
Iteration 3
Current scale = 1.0575000000000008
Pressure = 9892.636300
Step reduced to 0.0025
New scale = 1.0600000000000007
==============================
Iteration 4
Current scale = 1.0600000000000007
Pressure = -4073.311670
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 9
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        4 |        0 |        4
    1625 |        3 |        1 |        4
    1750 |        1 |        3 |        4
    1875 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1684.29 K
Uncertainty = 50.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1684.1497649336263 50.086512720474438
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 3 1 4
1750 1 3 4
1875 0 4 4
2000 0 1 1
 current fit
           1   1684.1497649336263        50.086512720474438     
 possibilities:
 current fit
           1   1684.2332370394074        49.936385460293032     
 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  -8.165457         0.126941          986.625465   12.589484            2825.687055    0.00000065    up          1.200e-07           P1 (1)
1500/1  -8.093505         0.189371          1471.852220  12.691115            8743.598524    -0.00000067   down        1.800e-07           P1 (1)
1500/2  -8.066607         0.196044          1523.714325  12.775179            8005.832393    -0.00000164   down        1.690e-08           P1 (1)
1500/3  -8.099427         0.194627          1512.704765  12.623844            14564.317946   -0.00000840   down        1.890e-07           P1 (1)
1500/4  -8.095606         0.192316          1494.744180  12.646471            10870.885532   -0.00001021   down        2.550e-08           P1 (1)
1625/1  -7.965792         0.210183          1633.610340  14.102494            -12009.248710  -0.00000341   down        6.950e-07           P1 (1)
1625/2  -7.994164         0.205660          1598.455175  13.351306            884.310622     -0.00000176   down        8.660e-08           P1 (1)
1625/3  -7.948171         0.211561          1644.320320  14.479537            -3574.242900   0.00000083    up          5.930e-06           P1 (1)
1625/4  -7.911168         0.205575          1597.795055  14.857270            835.116516     0.00000376    up          1.090e-06           P1 (1)
1750/1  -7.870827         0.223751          1739.062115  15.167530            12873.955498   0.00000158    up          3.460e-06           P1 (1)
1750/2  -7.863272         0.223928          1740.442215  15.376141            -1261.589382   -0.00000520   down        6.280e-06           P1 (1)
1750/3  -7.923213         0.226166          1757.837900  14.459640            -422.871657    0.00000142    up          3.710e-07           P1 (1)
1750/4  -7.858174         0.227882          1771.175440  15.198404            7002.443001    0.00000050    up          9.490e-06           P1 (1)
1875/1  -7.851801         0.241491          1876.947055  15.623441            10071.967065   0.00000124    up          1.780e-05           P1 (1)
1875/2  -7.851377         0.236782          1840.346860  15.624590            4026.776410    0.00000189    up          5.180e-06           P1 (1)
1875/3  -7.848235         0.243782          1894.749830  15.864409            5250.222085    -0.00000735   down        5.530e-06           P1 (1)
1875/4  -7.857255         0.240883          1872.218485  15.116711            11403.130060   0.00000041    up          9.920e-06           P1 (1)
2000/1  -7.809352         0.254702          1979.627965  16.203676            6855.653691    -0.00000656   down        8.610e-06           P1 (1)
500/1   -8.234653         0.063872          496.433489   12.458736            596.767495     0.00000017    up          1.510e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 9
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        4 |        0 |        4
    1625 |        3 |        1 |        4
    1750 |        1 |        3 |        4
    1875 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1684.32 K
Uncertainty = 50.03 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/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                 = 3:15:52
Total seconds                  = 11752
Total GPU hours                = 3.26
====================================
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.