=======================================================================================================
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)
=======================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
-5.9999999999999999E-016 10.180290823208948 -10.180290823208948
-5.9999999999999999E-016 10.180290823208948 10.180290823208948
15.270436234813420 0.0000000000000000 9.0000000000000003E-016
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.397 14.397 15.270 90.000 90.000 90.000
In UNIT-cell, number of atoms: 4 8 total: 12
Inverse Matrix is:
2.8946821638540225E-018 -2.8946821638540225E-018 6.5486013930643835E-002
4.9114510447982873E-002 4.9114510447982873E-002 3.8595762184720302E-018
-4.9114510447982873E-002 4.9114510447982873E-002 0.0000000000000000
In SUPER-cell, number of atoms: 96 192 total: 288
====================================================================================================
/projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [96, 192]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 36215.341800
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -9417.431322
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 11439.813880
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = 1316.309858
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 32727.063000
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -11100.048260
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = 9967.801320
Step reduced to 0.0025
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -1296.790120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 33465.354180
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -9754.807545
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 13326.007460
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = -499.046108
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 27952.741300
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -2862.685480
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/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 = 6623.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6615.9328569345034
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
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 31660.936100
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = 6970.557260
New scale = 1.0525000000000002
==============================
Iteration 3
Current scale = 1.0525000000000002
Pressure = -10815.291670
Step reduced to 0.005
New scale = 1.0475000000000003
==============================
Iteration 4
Current scale = 1.0475000000000003
Pressure = -7546.649110
New scale = 1.0425000000000004
==============================
Iteration 5
Current scale = 1.0425000000000004
Pressure = 10899.892910
Step reduced to 0.0025
New scale = 1.0450000000000004
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/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 = 9719.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9739.6177072685477
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
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 35255.297600
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = 15286.064800
New scale = 1.0650000000000004
==============================
Iteration 3
Current scale = 1.0650000000000004
Pressure = 14331.122772
New scale = 1.0750000000000004
==============================
Iteration 4
Current scale = 1.0750000000000004
Pressure = 3423.255600
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/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 = 14267.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14277.910864148285
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
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0750000000000004
==============================
Iteration 1
Current scale = 1.0750000000000004
Pressure = -17000.601700
Step reduced to 0.005
New scale = 1.0700000000000005
==============================
Iteration 2
Current scale = 1.0700000000000005
Pressure = -14218.941840
New scale = 1.0650000000000006
==============================
Iteration 3
Current scale = 1.0650000000000006
Pressure = -6038.832060
New scale = 1.0600000000000007
==============================
Iteration 4
Current scale = 1.0600000000000007
Pressure = -6394.463140
New scale = 1.0550000000000008
==============================
Iteration 5
Current scale = 1.0550000000000008
Pressure = -4301.705090
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/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 = 14373.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14363.763719933970
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
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 830.024860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -499.763249
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [96, 192]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 | 2 | 0 | 2
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2862.06 K
Uncertainty = 13690.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2862.0631183400001 13755.754495345986
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 2 0 2
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 1200 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 3469.029110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -1576.850130
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: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = 4275.913000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = -1616.596730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = 7202.553800
New scale = 1.0650000000000008
==============================
Iteration 2
Current scale = 1.0650000000000008
Pressure = -8683.452872
Step reduced to 0.005
New scale = 1.060000000000001
==============================
Iteration 3
Current scale = 1.060000000000001
Pressure = -7387.084789
New scale = 1.055000000000001
==============================
Iteration 4
Current scale = 1.055000000000001
Pressure = 7083.479087
Step reduced to 0.0025
New scale = 1.057500000000001
==============================
Iteration 5
Current scale = 1.057500000000001
Pressure = 8587.528130
New scale = 1.060000000000001
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
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 | 4 | 0 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2997.74 K
Uncertainty = 106.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.5706118586086 106.59131841116171
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
current fit
1 2997.5706118586086 106.59131841116171
possibilities:
current fit
0 2997.5706118586086 106.59131841116171
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 -9.313741 0.129754 1005.567459 12.185894 1061.157203 -0.00000020 down 1.040e-08
1500/1 -9.237021 0.192877 1494.752985 12.427879 -342.333975 -0.00000080 down 4.410e-08
2000/1 -9.159907 0.257896 1998.638730 12.651038 3778.595319 -0.00000402 down 7.000e-08
2800/1 -8.950569 0.359510 2786.130415 13.445382 1621.325562 0.00000198 up 2.760e-07
2800/2 -8.946970 0.357780 2772.719010 13.458684 -1552.428825 0.00000423 up 2.000e-07
2800/3 -8.947927 0.359894 2789.102530 13.486882 -3322.649530 0.00000337 up 2.090e-07
2800/4 -8.952085 0.360063 2790.412045 13.450212 -2413.255125 -0.00000002 down 2.900e-07
3200/1 -8.801075 0.410439 3180.818675 14.261575 38733.685750 0.00001284 up 3.170e-05
3200/2 -8.801969 0.408858 3168.567590 14.255050 39923.023300 0.00000957 up 3.080e-05
3200/3 -8.774228 0.411509 3189.106815 15.044821 26389.621840 0.00000897 up 5.650e-05
3200/4 -8.770691 0.408320 3164.397460 15.085573 24463.484150 0.00000796 up 4.430e-05
3600/1 -8.693593 0.461906 3579.674630 15.786732 22654.151400 0.00000599 up 7.560e-05
500/1 -9.387127 0.064810 502.261797 11.961892 -818.113627 -0.00000015 down 3.780e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
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 | 4 | 0 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2997.95 K
Uncertainty = 106.75 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/cost_table.out
Collected 51 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns) = 51
Total wall time = 33:02:12
Total seconds = 118932
Total GPU hours = 33.04
====================================
/projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [96, 192]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
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 | 4 | 0 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2996.96 K
Uncertainty = 106.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.6972333891008 106.76661373583195
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
current fit
1 2997.6972333891008 106.76661373583195
possibilities:
current fit
0 2997.6972333891008 106.76661373583195
possibilities:
=== 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
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 8 MD duplicate(s) at 2800.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3000, 3000, 4
Adaptive temp step = 100
3000
Start running job (temp, id) 3000 1000 ...
Using closest available scale or default: 1.060000000000001
==============================
Iteration 1
Current scale = 1.060000000000001
Pressure = -6655.613060
Step reduced to 0.005
New scale = 1.055000000000001
==============================
Iteration 2
Current scale = 1.055000000000001
Pressure = -9695.601319
New scale = 1.0500000000000012
==============================
Iteration 3
Current scale = 1.0500000000000012
Pressure = -909.425670
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1100 ...
Using scale from current temperature folder: 1.0500000000000012
==============================
Iteration 1
Current scale = 1.0500000000000012
Pressure = 329.307860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1200 ...
Using scale from current temperature folder: 1.0500000000000012
==============================
Iteration 1
Current scale = 1.0500000000000012
Pressure = 5904.800710
New scale = 1.0600000000000012
==============================
Iteration 2
Current scale = 1.0600000000000012
Pressure = -10286.525761
Step reduced to 0.005
New scale = 1.0550000000000013
==============================
Iteration 3
Current scale = 1.0550000000000013
Pressure = -5079.826402
New scale = 1.0500000000000014
==============================
Iteration 4
Current scale = 1.0500000000000014
Pressure = 4363.154180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1300 ...
Using scale from current temperature folder: 1.0500000000000014
==============================
Iteration 1
Current scale = 1.0500000000000014
Pressure = 4342.025290
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 8
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1400 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 2709.907990
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1500 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 5385.887830
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -16041.120536
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -5455.529050
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = 1244.605930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1600 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 3044.401050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1700 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -210.869940
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 15
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 | 8 | 0 | 8
3000 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3041.84 K
Uncertainty = 51.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3041.7866524038227 51.749598310754166
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 8 0 8
3000 3 1 4
3200 0 4 4
3600 0 1 1
current fit
1 3041.7866524038227 51.749598310754166
possibilities:
current fit
0 3041.7866524038227 51.749598310754166
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 8 MD duplicate(s) at 3000.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3000, 3000, 4
Adaptive temp step = 100
3000
3000, 3000, 4
Adaptive temp step = 100
3000
3200, 3200, 4
Adaptive temp step = 100
3200
3100, 3100, 4
Adaptive temp step = 100
3100
Start running job (temp, id) 3100 1000 ...
Using closest available scale or default: 1.060000000000001
==============================
Iteration 1
Current scale = 1.060000000000001
Pressure = -11073.120550
Step reduced to 0.005
New scale = 1.055000000000001
==============================
Iteration 2
Current scale = 1.055000000000001
Pressure = -2715.240180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3100 1100 ...
Using scale from current temperature folder: 1.055000000000001
==============================
Iteration 1
Current scale = 1.055000000000001
Pressure = -3291.142870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3100 1200 ...
Using scale from current temperature folder: 1.055000000000001
==============================
Iteration 1
Current scale = 1.055000000000001
Pressure = -757.458580
Converged!
Now running full trajectory...
Job lease expired while running. Marked failed and abandoned.
Zr4 O8 1.0 5.0901454116044738 0.0000000000000000 0.0000000000000003 -0.0000000000000003 5.0901454116044738 0.0000000000000003 0.0000000000000000 0.0000000000000000 5.0901454116044738 Zr O 4 8 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Zr4+ 0.0000000000000000 0.5000000000000000 0.5000000000000000 Zr4+ 0.5000000000000000 0.0000000000000000 0.5000000000000000 Zr4+ 0.5000000000000000 0.5000000000000000 0.0000000000000000 Zr4+ 0.7500000000000000 0.2500000000000000 0.7500000000000000 O2- 0.7500000000000000 0.7500000000000000 0.7500000000000000 O2- 0.7500000000000000 0.7500000000000000 0.2500000000000000 O2- 0.7500000000000000 0.2500000000000000 0.2500000000000000 O2- 0.2500000000000000 0.2500000000000000 0.2500000000000000 O2- 0.2500000000000000 0.7500000000000000 0.2500000000000000 O2- 0.2500000000000000 0.7500000000000000 0.7500000000000000 O2- 0.2500000000000000 0.2500000000000000 0.7500000000000000 O2-
No output files have been received yet.