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Job 75f8aaab-d7bc-4b7b-be77-27928faae639

Job Information

Name
ZrO2
MLP
MatterSim-v1.0.0-5M
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: [[1.11683676e+01 0.00000000e+00 0.00000000e+00] [7.25348503e-16 1.18458400e+01 0.00000000e+00] [1.45070000e-15 1.45070000e-15 2.36917290e+01]]
Materials Project
mp-1565
Status
Completed
Worker
sc029-2896265
Created
20260730 08:06:24
Updated
20260813 15:42:50

Melting Temperature

uMLIP: 2339 +/- 47 K
PBE Correction: 2430 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:
   0.0000000000000000        0.0000000000000000       -10.797829260000000     
  -6.2341274700000007        8.8163902800000002        0.0000000000000000     
   8.3121739800000007        5.8775935199999996       -2.0400000000364571E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.798    10.798    10.180    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
  -1.5152625779434516E-008  -5.3469106537282457E-002   8.0203659805923699E-002
  -1.0714521205860556E-008   7.5616749368719052E-002   5.6712534598756872E-002
  -9.2611206930678938E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   36   72 total:  108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [36, 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 = 36326.815800
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -7564.218943
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 13346.025064
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = 2723.498172
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 27816.678700
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -10475.603720
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = 9690.791380
Step reduced to 0.0025
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = 1038.763037
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 26657.613130
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -5445.580365
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 9866.099154
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = 5129.575414
New scale = 1.0250000000000001
==============================
Iteration 5
Current scale = 1.0250000000000001
Pressure = -9044.035650
Step reduced to 0.00125
New scale = 1.0237500000000002
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = 30809.232370
New scale = 1.0337500000000002
==============================
Iteration 2
Current scale = 1.0337500000000002
Pressure = 7283.645360
New scale = 1.0437500000000002
==============================
Iteration 3
Current scale = 1.0437500000000002
Pressure = -31087.577590
Step reduced to 0.005
New scale = 1.0387500000000003
==============================
Iteration 4
Current scale = 1.0387500000000003
Pressure = -25682.471450
New scale = 1.0337500000000004
==============================
Iteration 5
Current scale = 1.0337500000000004
Pressure = -6317.043210
New scale = 1.0287500000000005
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/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 = 6609.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6622.0859473321952
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: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = 69783.290900
New scale = 1.0387500000000005
==============================
Iteration 2
Current scale = 1.0387500000000005
Pressure = 54790.618300
New scale = 1.0487500000000005
==============================
Iteration 3
Current scale = 1.0487500000000005
Pressure = 40307.101600
New scale = 1.0587500000000005
==============================
Iteration 4
Current scale = 1.0587500000000005
Pressure = 11423.322872
New scale = 1.0687500000000005
==============================
Iteration 5
Current scale = 1.0687500000000005
Pressure = 1085.815721
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/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 = 10794.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10792.815437381032
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: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = 47793.283290
New scale = 1.0387500000000005
==============================
Iteration 2
Current scale = 1.0387500000000005
Pressure = 32826.994700
New scale = 1.0487500000000005
==============================
Iteration 3
Current scale = 1.0487500000000005
Pressure = 20214.807705
New scale = 1.0587500000000005
==============================
Iteration 4
Current scale = 1.0587500000000005
Pressure = 7114.253340
New scale = 1.0687500000000005
==============================
Iteration 5
Current scale = 1.0687500000000005
Pressure = -10011.492520
Step reduced to 0.005
New scale = 1.0637500000000006
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2452.14 K
Uncertainty = 10427.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10421.558558821946
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0637500000000006
==============================
Iteration 1
Current scale = 1.0637500000000006
Pressure = -14399.493720
Step reduced to 0.005
New scale = 1.0587500000000007
==============================
Iteration 2
Current scale = 1.0587500000000007
Pressure = 6367.150320
Step reduced to 0.0025
New scale = 1.0612500000000007
==============================
Iteration 3
Current scale = 1.0612500000000007
Pressure = -551.290078
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0612500000000007
==============================
Iteration 1
Current scale = 1.0612500000000007
Pressure = -224.840460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0612500000000007
==============================
Iteration 1
Current scale = 1.0612500000000007
Pressure = -6257.758050
Step reduced to 0.005
New scale = 1.0562500000000008
==============================
Iteration 2
Current scale = 1.0562500000000008
Pressure = 1157.154690
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0687500000000005
==============================
Iteration 1
Current scale = 1.0687500000000005
Pressure = 4556.722560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0687500000000005
==============================
Iteration 1
Current scale = 1.0687500000000005
Pressure = 6402.242060
New scale = 1.0787500000000005
==============================
Iteration 2
Current scale = 1.0787500000000005
Pressure = -10673.242940
Step reduced to 0.005
New scale = 1.0737500000000006
==============================
Iteration 3
Current scale = 1.0737500000000006
Pressure = -8352.959300
New scale = 1.0687500000000008
==============================
Iteration 4
Current scale = 1.0687500000000008
Pressure = 5677.742550
Step reduced to 0.0025
New scale = 1.0712500000000007
==============================
Iteration 5
Current scale = 1.0712500000000007
Pressure = -5655.915215
Step reduced to 0.00125
New scale = 1.0700000000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0700000000000007
==============================
Iteration 1
Current scale = 1.0700000000000007
Pressure = 2923.727580
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        1 |        3 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2200.48 K
Uncertainty = 317.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2200.5316187463436 315.75722471772883
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 3 4
2800 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = 19075.713270
New scale = 1.0387500000000005
==============================
Iteration 2
Current scale = 1.0387500000000005
Pressure = -12880.989940
Step reduced to 0.005
New scale = 1.0337500000000006
==============================
Iteration 3
Current scale = 1.0337500000000006
Pressure = -3360.115988
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0337500000000006
==============================
Iteration 1
Current scale = 1.0337500000000006
Pressure = 9621.267360
New scale = 1.0437500000000006
==============================
Iteration 2
Current scale = 1.0437500000000006
Pressure = -30944.702290
Step reduced to 0.005
New scale = 1.0387500000000007
==============================
Iteration 3
Current scale = 1.0387500000000007
Pressure = -19792.394329
New scale = 1.0337500000000008
==============================
Iteration 4
Current scale = 1.0337500000000008
Pressure = -5672.863588
New scale = 1.028750000000001
==============================
Iteration 5
Current scale = 1.028750000000001
Pressure = 14161.569920
Step reduced to 0.0025
New scale = 1.0312500000000009
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0312500000000009
==============================
Iteration 1
Current scale = 1.0312500000000009
Pressure = 9783.836390
New scale = 1.041250000000001
==============================
Iteration 2
Current scale = 1.041250000000001
Pressure = -21740.151630
Step reduced to 0.005
New scale = 1.036250000000001
==============================
Iteration 3
Current scale = 1.036250000000001
Pressure = -11045.560900
New scale = 1.031250000000001
==============================
Iteration 4
Current scale = 1.031250000000001
Pressure = 9625.780290
Step reduced to 0.0025
New scale = 1.033750000000001
==============================
Iteration 5
Current scale = 1.033750000000001
Pressure = -2394.630420
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/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          = 2319.17 K
Uncertainty = 112.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2318.5729727795842 113.07053269463889
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   2318.5729727795842        113.07053269463889     
 possibilities:
 current fit
           0   2318.5729727795842        113.07053269463889     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.033750000000001
==============================
Iteration 1
Current scale = 1.033750000000001
Pressure = 19016.727500
New scale = 1.043750000000001
==============================
Iteration 2
Current scale = 1.043750000000001
Pressure = -18142.911040
Step reduced to 0.005
New scale = 1.0387500000000012
==============================
Iteration 3
Current scale = 1.0387500000000012
Pressure = 7324.185390
Step reduced to 0.0025
New scale = 1.0412500000000011
==============================
Iteration 4
Current scale = 1.0412500000000011
Pressure = -19841.290775
Step reduced to 0.00125
New scale = 1.0400000000000011
==============================
Iteration 5
Current scale = 1.0400000000000011
Pressure = -5193.089020
New scale = 1.0387500000000012
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0387500000000012
==============================
Iteration 1
Current scale = 1.0387500000000012
Pressure = -3445.938745
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0387500000000012
==============================
Iteration 1
Current scale = 1.0387500000000012
Pressure = -9408.192598
Step reduced to 0.005
New scale = 1.0337500000000013
==============================
Iteration 2
Current scale = 1.0337500000000013
Pressure = 31887.649440
Step reduced to 0.0025
New scale = 1.0362500000000012
==============================
Iteration 3
Current scale = 1.0362500000000012
Pressure = 32796.380300
New scale = 1.0387500000000012
==============================
Iteration 4
Current scale = 1.0387500000000012
Pressure = 19010.565310
New scale = 1.0412500000000011
==============================
Iteration 5
Current scale = 1.0412500000000011
Pressure = 20089.341830
New scale = 1.043750000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.043750000000001
==============================
Iteration 1
Current scale = 1.043750000000001
Pressure = 18539.914410
New scale = 1.053750000000001
==============================
Iteration 2
Current scale = 1.053750000000001
Pressure = -21615.392910
Step reduced to 0.005
New scale = 1.0487500000000012
==============================
Iteration 3
Current scale = 1.0487500000000012
Pressure = 24161.339360
Step reduced to 0.0025
New scale = 1.0512500000000011
==============================
Iteration 4
Current scale = 1.0512500000000011
Pressure = -18409.983800
Step reduced to 0.00125
New scale = 1.0500000000000012
==============================
Iteration 5
Current scale = 1.0500000000000012
Pressure = -6592.802310
New scale = 1.0487500000000012
Now running full trajectory...
Completed!
==============================
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0562500000000008
==============================
Iteration 1
Current scale = 1.0562500000000008
Pressure = 5818.872659
New scale = 1.0662500000000008
==============================
Iteration 2
Current scale = 1.0662500000000008
Pressure = -8820.741110
Step reduced to 0.005
New scale = 1.061250000000001
==============================
Iteration 3
Current scale = 1.061250000000001
Pressure = 10041.686170
Step reduced to 0.0025
New scale = 1.0637500000000009
==============================
Iteration 4
Current scale = 1.0637500000000009
Pressure = -7427.065805
Step reduced to 0.00125
New scale = 1.0625000000000009
==============================
Iteration 5
Current scale = 1.0625000000000009
Pressure = 2890.404720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0625000000000009
==============================
Iteration 1
Current scale = 1.0625000000000009
Pressure = -9749.712440
Step reduced to 0.005
New scale = 1.057500000000001
==============================
Iteration 2
Current scale = 1.057500000000001
Pressure = 13623.647500
Step reduced to 0.0025
New scale = 1.060000000000001
==============================
Iteration 3
Current scale = 1.060000000000001
Pressure = 11897.815400
New scale = 1.0625000000000009
==============================
Iteration 4
Current scale = 1.0625000000000009
Pressure = 4283.755616
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0625000000000009
==============================
Iteration 1
Current scale = 1.0625000000000009
Pressure = 6571.640180
New scale = 1.072500000000001
==============================
Iteration 2
Current scale = 1.072500000000001
Pressure = -18211.175329
Step reduced to 0.005
New scale = 1.067500000000001
==============================
Iteration 3
Current scale = 1.067500000000001
Pressure = -10918.858096
New scale = 1.062500000000001
==============================
Iteration 4
Current scale = 1.062500000000001
Pressure = 3251.482563
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.062500000000001
==============================
Iteration 1
Current scale = 1.062500000000001
Pressure = 2405.461500
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 11
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2200 |        4 |        0 |        4
    2400 |        1 |        7 |        8
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2338.70 K
Uncertainty = 46.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2338.5271367292144 46.480010754870072
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2200 4 0 4
2400 1 7 8
2800 0 4 4
 current fit
           1   2338.5271367292144        46.480010754870072     
 possibilities:
 current fit
           0   2338.5271367292144        46.480010754870072     
 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  -9.324867         0.128426          998.171201   12.155044            771.894858    -0.00000009   down        6.650e-09                 
1500/1  -9.249682         0.190079          1477.357250  12.364207            7487.992145   0.00000061    up          1.820e-08           P1 (1)
2000/1  -9.079393         0.255840          1988.470480  13.334839            -8500.666755  0.00000173    up          1.050e-06           P1 (1)
2000/2  -9.175958         0.262813          2042.662990  12.589899            3111.793488   -0.00000590   down        1.670e-07           P1 (1)
2000/3  -9.157317         0.258855          2011.902705  12.644317            6146.460457   -0.00000094   down        1.170e-07           P1 (1)
2000/4  -9.169921         0.256954          1997.125720  12.582984            6620.476630   -0.00000863   down        7.630e-08           P1 (1)
2200/1  -9.125154         0.285730          2220.787265  12.720341            9100.215330   -0.00000190   down        8.270e-09           P1 (1)
2200/2  -9.132995         0.287062          2231.138500  12.745017            2107.710830   -0.00000768   down        2.660e-07           P1 (1)
2200/3  -9.128655         0.280087          2176.924000  12.660076            14848.244892  -0.00000671   down        1.830e-07           P1 (1)
2200/4  -9.121424         0.281912          2191.109815  12.683366            12871.881951  -0.00001060   down        1.770e-07           P1 (1)
2400/1  -8.979083         0.307682          2391.406700  14.009660            2142.366219   -0.00000213   down        3.980e-07           P1 (1)
2400/2  -8.935331         0.305993          2378.279040  14.537730            15818.935708  0.00000692    up          1.910e-05           P1 (1)
2400/3  -8.948594         0.306260          2380.354085  14.331116            6749.407876   0.00000321    up          1.230e-05           P1 (1)
2400/4  -8.961964         0.310605          2414.120825  14.274415            1006.986521   0.00000344    up          1.830e-05           P1 (1)
2400/5  -8.934877         0.307402          2389.228175  14.374254            15891.406315  0.00000905    up          8.810e-06           P1 (1)
2400/6  -8.960840         0.308348          2396.579645  14.309839            8374.363892   0.00000056    up          9.240e-06           P1 (1)
2400/7  -8.948043         0.314559          2444.855815  14.401460            20680.807205  0.00000568    up          1.110e-05           P1 (1)
2400/8  -8.923609         0.306498          2382.202840  14.836731            9338.815040   0.00000621    up          2.320e-05           P1 (1)
2800/1  -8.841731         0.363520          2825.393995  15.592960            7417.147985   0.00000285    up          3.500e-05           P1 (1)
2800/2  -8.839425         0.354104          2752.205625  15.416355            17373.431555  0.00000269    up          3.630e-05           P1 (1)
2800/3  -8.853191         0.365677          2842.155505  15.354855            11341.258067  0.00000074    up          2.240e-05           P1 (1)
2800/4  -8.838928         0.357703          2780.180655  15.611847            17446.329110  0.00000280    up          3.330e-05           P1 (1)
500/1   -9.393658         0.064175          498.787562   11.947687            -1992.311848  0.00000028    up          1.080e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 11
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2200 |        4 |        0 |        4
    2400 |        1 |        7 |        8
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2338.85 K
Uncertainty = 46.41 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/Dir_lammps/cost_table.out
Collected 107 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns)  = 107
Total wall time                 = 4:49:12
Total seconds                  = 17352
Total GPU hours                = 4.82
====================================

=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2338.845919788118
STD_LMP = 46.40884044529368
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.09406102
  PBE_energy_eV_per_atom = -9.19345416
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.94601958
  PBE_energy_eV_per_atom = -9.04103825
DH_LMP_raw_PBE = 0.14804144 eV/atom
DH_LMP_PBE = 0.11251811 eV/atom
DH_PBE = 0.11689258 eV/atom
Cp_solid_PBE = 1.94728863e-04 eV/atom/K
Cp_liquid_PBE = 2.49312831e-04 eV/atom/K
Cp_avg_PBE = 2.22020847e-04 eV/atom/K
DeltaT_PBE = 160.00 K
DH_raw_PBE = 0.15241592 eV/atom
MT_PBE = 2429.77548580 K
Submitted POSCAR 
Zr1 O2
1.0
   3.1170647400000000    0.0000000000000000    1.7996376999999999
   1.0390222499999999    2.9387967599999998    1.7996376999999999
  -0.0000000000000000   -0.0000000000000000    3.5992764199999998
Zr O
1 2
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Zr
   0.2500000000000000    0.2500000000000000    0.2500000000000000 O
   0.7500000000000000    0.7500000000000000    0.7500000000000000 O

Returned Output Files

No output files have been received yet.