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Job f9389a57-2337-4dde-b7e0-242fe9816a0f

Job Information

Name
BeO
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: None tol=0.5: None tol=1.0: None Symmetrized lattice: [[1.19039743e+01 0.00000000e+00 0.00000000e+00] [7.41274162e-16 1.21059258e+01 0.00000000e+00] [1.48303181e-15 1.48303181e-15 2.42197475e+01]]
Materials Project
mp-7599
Status
Completed
Worker
sc012-1456681
Created
20260702 20:50:56
Updated
20260813 15:47:16

Melting Temperature

uMLIP: 2879 +/- 116 K
PBE Correction: 2855 K
Expt Correction: 2624 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:
  -2.6852292300000000       -4.6086452199999997        9.2172904399999993     
   2.6852292300000000       -9.2172904399999993       -4.6086452199999997     
   10.740916920000000        0.0000000000000000        4.6086452199999997     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.649    10.649    11.688    86.498    83.710    93.645
In UNIT-cell, number of atoms:    4    4 total:     8
Inverse Matrix is:
  -3.2383276916410762E-002   1.6191638458205381E-002   8.0958192291026895E-002
  -4.7170327497638470E-002  -8.4906589495749252E-002   9.4340654995276937E-003
   7.5472523996221549E-002  -3.7736261998110775E-002   2.8302196498583083E-002
In SUPER-cell, number of atoms:   92   92 total:  184
POSCAR_STRCT atoms = 184
Accepted radius = 11 with 184 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps
['Be', 'O']
elements: ['Be', 'O']
counts: [92, 92]
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 = 29921.599200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -18243.531000
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 5188.691130
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = -7052.174030
Step reduced to 0.00125
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = -1029.406436
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 27375.863200
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = -19208.559900
Step reduced to 0.005
New scale = 1.0112500000000002
==============================
Iteration 3
Current scale = 1.0112500000000002
Pressure = 4674.958292
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0112500000000002
==============================
Iteration 1
Current scale = 1.0112500000000002
Pressure = 32923.555200
New scale = 1.0212500000000002
==============================
Iteration 2
Current scale = 1.0212500000000002
Pressure = -11337.502650
Step reduced to 0.005
New scale = 1.0162500000000003
==============================
Iteration 3
Current scale = 1.0162500000000003
Pressure = 9581.613070
Step reduced to 0.0025
New scale = 1.0187500000000003
==============================
Iteration 4
Current scale = 1.0187500000000003
Pressure = 211.326335
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0187500000000003
==============================
Iteration 1
Current scale = 1.0187500000000003
Pressure = 31057.584000
New scale = 1.0287500000000003
==============================
Iteration 2
Current scale = 1.0287500000000003
Pressure = -11231.047570
Step reduced to 0.005
New scale = 1.0237500000000004
==============================
Iteration 3
Current scale = 1.0237500000000004
Pressure = 9457.890050
Step reduced to 0.0025
New scale = 1.0262500000000003
==============================
Iteration 4
Current scale = 1.0262500000000003
Pressure = -613.892438
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/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 = 6625.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6627.4019828400433
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: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 92861.865300
New scale = 1.0362500000000003
==============================
Iteration 2
Current scale = 1.0362500000000003
Pressure = 44506.268500
New scale = 1.0462500000000003
==============================
Iteration 3
Current scale = 1.0462500000000003
Pressure = 30063.003400
New scale = 1.0562500000000004
==============================
Iteration 4
Current scale = 1.0562500000000004
Pressure = 14996.788069
New scale = 1.0662500000000004
==============================
Iteration 5
Current scale = 1.0662500000000004
Pressure = 875.242903
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
    2800 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9744.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9740.6390417551902
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0662500000000004
==============================
Iteration 1
Current scale = 1.0662500000000004
Pressure = 95435.375300
New scale = 1.0762500000000004
==============================
Iteration 2
Current scale = 1.0762500000000004
Pressure = 68369.623300
New scale = 1.0862500000000004
==============================
Iteration 3
Current scale = 1.0862500000000004
Pressure = 56212.526100
New scale = 1.0962500000000004
==============================
Iteration 4
Current scale = 1.0962500000000004
Pressure = 39429.084800
New scale = 1.1062500000000004
==============================
Iteration 5
Current scale = 1.1062500000000004
Pressure = 24064.039500
New scale = 1.1162500000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/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
    2800 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14290.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14257.927812616812
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0662500000000004
==============================
Iteration 1
Current scale = 1.0662500000000004
Pressure = 66217.778800
New scale = 1.0762500000000004
==============================
Iteration 2
Current scale = 1.0762500000000004
Pressure = 53368.539800
New scale = 1.0862500000000004
==============================
Iteration 3
Current scale = 1.0862500000000004
Pressure = 34883.400600
New scale = 1.0962500000000004
==============================
Iteration 4
Current scale = 1.0962500000000004
Pressure = 25291.150700
New scale = 1.1062500000000004
==============================
Iteration 5
Current scale = 1.1062500000000004
Pressure = 23393.921500
New scale = 1.1162500000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3200 |        0 |        1 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2889.21 K
Uncertainty = 14411.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14412.569867507955
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0662500000000004
==============================
Iteration 1
Current scale = 1.0662500000000004
Pressure = 2496.203120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0662500000000004
==============================
Iteration 1
Current scale = 1.0662500000000004
Pressure = -16348.861860
Step reduced to 0.005
New scale = 1.0612500000000005
==============================
Iteration 2
Current scale = 1.0612500000000005
Pressure = 35101.634600
Step reduced to 0.0025
New scale = 1.0637500000000004
==============================
Iteration 3
Current scale = 1.0637500000000004
Pressure = 45879.670400
New scale = 1.0662500000000004
==============================
Iteration 4
Current scale = 1.0662500000000004
Pressure = -17914.360597
Step reduced to 0.00125
New scale = 1.0650000000000004
==============================
Iteration 5
Current scale = 1.0650000000000004
Pressure = -23240.436720
New scale = 1.0637500000000004
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = 52231.171300
New scale = 1.0737500000000004
==============================
Iteration 2
Current scale = 1.0737500000000004
Pressure = -2980.434889
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.1162500000000004
==============================
Iteration 1
Current scale = 1.1162500000000004
Pressure = 5553.534900
New scale = 1.1262500000000004
==============================
Iteration 2
Current scale = 1.1262500000000004
Pressure = 624.073440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.1262500000000004
==============================
Iteration 1
Current scale = 1.1262500000000004
Pressure = -3146.418500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.1262500000000004
==============================
Iteration 1
Current scale = 1.1262500000000004
Pressure = -320.134200
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
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 |        3 |        1 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2872.35 K
Uncertainty = 307.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2874.8110540164453 308.48753877446319
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 3 1 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 24770.036828
New scale = 1.0362500000000003
==============================
Iteration 2
Current scale = 1.0362500000000003
Pressure = -16310.814980
Step reduced to 0.005
New scale = 1.0312500000000004
==============================
Iteration 3
Current scale = 1.0312500000000004
Pressure = 3829.603196
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 1
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 6
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 |        3 |        1 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2872.20 K
Uncertainty = 184.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2872.0553509541160 185.11379632234139
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 3 1 4
3200 0 4 4
3600 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
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = 5899.052580
New scale = 1.0412500000000005
==============================
Iteration 2
Current scale = 1.0412500000000005
Pressure = -25468.068420
Step reduced to 0.005
New scale = 1.0362500000000006
==============================
Iteration 3
Current scale = 1.0362500000000006
Pressure = -12643.745090
New scale = 1.0312500000000007
==============================
Iteration 4
Current scale = 1.0312500000000007
Pressure = 4607.194868
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0312500000000007
==============================
Iteration 1
Current scale = 1.0312500000000007
Pressure = 9898.816500
New scale = 1.0412500000000007
==============================
Iteration 2
Current scale = 1.0412500000000007
Pressure = -17887.348140
Step reduced to 0.005
New scale = 1.0362500000000008
==============================
Iteration 3
Current scale = 1.0362500000000008
Pressure = -8098.232390
New scale = 1.0312500000000009
==============================
Iteration 4
Current scale = 1.0312500000000009
Pressure = 7954.481580
Step reduced to 0.0025
New scale = 1.0337500000000008
==============================
Iteration 5
Current scale = 1.0337500000000008
Pressure = 4888.678480
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0337500000000008
==============================
Iteration 1
Current scale = 1.0337500000000008
Pressure = 8030.918330
New scale = 1.0437500000000008
==============================
Iteration 2
Current scale = 1.0437500000000008
Pressure = -27900.978480
Step reduced to 0.005
New scale = 1.038750000000001
==============================
Iteration 3
Current scale = 1.038750000000001
Pressure = -15290.304010
New scale = 1.033750000000001
==============================
Iteration 4
Current scale = 1.033750000000001
Pressure = 5068.143440
Step reduced to 0.0025
New scale = 1.036250000000001
==============================
Iteration 5
Current scale = 1.036250000000001
Pressure = -804.972503
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
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 |        4 |        0 |        4
    2800 |        3 |        1 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2879.65 K
Uncertainty = 115.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2878.9871816543996 115.13022848224783
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 0 4 4
3600 0 1 1
 current fit
           1   2878.9871816543996        115.13022848224783     
 possibilities:
 current fit
           0   2878.9871816543996        115.13022848224783     
 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  -6.955300         0.129834          1007.176153  7.554108             894.091328     -0.00000064   down        9.760e-10           P1 (1)
1500/1  -6.874412         0.191200          1483.220785  7.715753             2200.882144    0.00000048    up          2.600e-07           P1 (1)
2000/1  -6.790775         0.260364          2019.753120  7.910761             532.338646     -0.00000036   down        7.180e-08           P1 (1)
2400/1  -6.702405         0.308948          2396.636750  8.119535             -3878.944866   0.00000144    up          1.690e-08           P1 (1)
2400/2  -6.703584         0.307493          2385.355090  8.127335             -5804.542410   0.00000103    up          4.260e-08           P1 (1)
2400/3  -6.707539         0.311234          2414.371405  8.110112             -1792.072069   0.00000055    up          3.610e-08           P1 (1)
2400/4  -6.703258         0.308882          2396.126110  8.108059             -609.634803    -0.00000038   down        1.440e-07           P1 (1)
2800/1  -6.536989         0.361173          2801.770490  8.670970             -16267.678600  -0.00000748   down        2.820e-06           P1 (1)
2800/2  -6.362401         0.360047          2793.030925  9.708101             22256.125282   0.00000463    up          7.870e-05           P1 (1)
2800/3  -6.569727         0.362182          2809.600155  8.565349             -13764.864855  -0.00001103   down        1.130e-07           P1 (1)
2800/4  -6.518361         0.359847          2791.484970  8.746016             -9512.793965   -0.00000774   down        7.230e-07           P1 (1)
3200/1  -6.251412         0.409041          3173.097615  10.629284            11471.665007   0.00000266    up          1.260e-04           P1 (1)
3200/2  -6.249905         0.412171          3197.379485  10.745446            10153.358201   -0.00000077   down        1.220e-04           P1 (1)
3200/3  -6.258785         0.411154          3189.495410  10.750202            11659.519340   0.00000120    up          1.240e-04           P1 (1)
3200/4  -6.252391         0.406648          3154.535000  10.762157            1877.884424    0.00000023    up          1.390e-04           P1 (1)
3600/1  -6.181054         0.466247          3616.874555  10.736749            9128.776863    0.00000368    up          2.360e-04           P1 (1)
500/1   -7.025364         0.064293          498.747943   7.430672             -1039.414835   0.00000022    up          1.020e-08           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
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 |        4 |        0 |        4
    2800 |        3 |        1 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2879.26 K
Uncertainty = 115.54 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps/cost_table.out
Collected 77 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns)  = 77
Total wall time                 = 34:29:34
Total seconds                  = 124174
Total GPU hours                = 34.49
====================================

=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2879.257042279419
STD_LMP = 115.54325158783324
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -6.63738389
  PBE_energy_eV_per_atom = -6.63495166
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -6.26915408
  PBE_energy_eV_per_atom = -6.26888735
DH_LMP_raw_PBE = 0.36822981 eV/atom
DH_LMP_PBE = 0.25415543 eV/atom
DH_PBE = 0.25198992 eV/atom
Cp_solid_PBE = 1.97582686e-04 eV/atom/K
Cp_liquid_PBE = 2.18313519e-04 eV/atom/K
Cp_avg_PBE = 2.07948102e-04 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.36606431 eV/atom
MT_PBE = 2854.72464277 K
Submitted POSCAR 
Be4 O4
1.0
   2.6852292300000000    0.0000000000000000    0.0000000000000000
   0.0000000000000000    4.6086452199999997    0.0000000000000000
   0.0000000000000000    0.0000000000000000    4.6086452199999997
Be O
4 4
direct
  -0.0000000000000000    0.3264199800000000    0.6735800199999999 Be
   0.5000000000000000    0.8264199800000001    0.8264199800000001 Be
   0.5000000000000000    0.1735800200000000    0.1735800200000000 Be
  -0.0000000000000000    0.6735800199999999    0.3264199800000000 Be
   0.0000000000000000    0.3113554900000000    0.3113554900000000 O
   0.5000000000000000    0.1886445100000000    0.8113554900000000 O
   0.5000000000000000    0.8113554900000000    0.1886445100000000 O
   0.0000000000000000    0.6886445100000000    0.6886445100000000 O

Returned Output Files

No output files have been received yet.