Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
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:
-4.5731648399999996 6.4674312799999996 -7.9209526800000001
-9.1463256400000006 -6.4674312399999998 0.0000000000000000
-4.5731648399999996 6.4674312799999996 7.9209526800000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.202 11.202 11.202 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
-3.6444501978209649E-002 -7.2889004407225802E-002 -3.6444501978209649E-002
5.1540290187967991E-002 -5.1540312953697147E-002 5.1540290187967991E-002
-6.3123720112919543E-002 0.0000000000000000 6.3123720112919543E-002
In SUPER-cell, number of atoms: 32 64 total: 96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps
['Th', 'O']
elements: ['Th', 'O']
counts: [32, 64]
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 = -678.956814
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 29453.193300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -13883.957760
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 7190.145620
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = -3542.628611
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 36311.412100
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -1928.339490
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 23277.374800
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = -5529.160915
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = 5982.302430
Step reduced to 0.0025
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = -3831.071615
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/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 = 6610.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6620.8350216653998
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 32047.173400
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = 7412.393360
New scale = 1.0450000000000002
==============================
Iteration 3
Current scale = 1.0450000000000002
Pressure = -16576.797110
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 4
Current scale = 1.0400000000000003
Pressure = -6852.271080
New scale = 1.0350000000000004
==============================
Iteration 5
Current scale = 1.0350000000000004
Pressure = 15033.364300
Step reduced to 0.0025
New scale = 1.0375000000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/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 = 9740.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9747.7794653350702
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: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 32085.233300
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = 5269.020100
New scale = 1.0575000000000003
==============================
Iteration 3
Current scale = 1.0575000000000003
Pressure = -15803.504090
Step reduced to 0.005
New scale = 1.0525000000000004
==============================
Iteration 4
Current scale = 1.0525000000000004
Pressure = -6258.779925
New scale = 1.0475000000000005
==============================
Iteration 5
Current scale = 1.0475000000000005
Pressure = 4158.081190
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12758.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12745.003632507132
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 15657.930010
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = 7528.691490
New scale = 1.0675000000000006
==============================
Iteration 3
Current scale = 1.0675000000000006
Pressure = -8940.814340
Step reduced to 0.005
New scale = 1.0625000000000007
==============================
Iteration 4
Current scale = 1.0625000000000007
Pressure = 6472.480300
Step reduced to 0.0025
New scale = 1.0650000000000006
==============================
Iteration 5
Current scale = 1.0650000000000006
Pressure = -3024.224050
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17715.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17739.599285157212
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0650000000000006
==============================
Iteration 1
Current scale = 1.0650000000000006
Pressure = -14121.227016
Step reduced to 0.005
New scale = 1.0600000000000007
==============================
Iteration 2
Current scale = 1.0600000000000007
Pressure = -4476.726280
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 | 1 | 0 | 1
4000 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4146.51 K
Uncertainty = 16670.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16684.930708785461
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0600000000000007
==============================
Iteration 1
Current scale = 1.0600000000000007
Pressure = -5893.756315
Step reduced to 0.005
New scale = 1.0550000000000008
==============================
Iteration 2
Current scale = 1.0550000000000008
Pressure = -3920.884542
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = 5517.569420
New scale = 1.0650000000000008
==============================
Iteration 2
Current scale = 1.0650000000000008
Pressure = -2300.776670
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0650000000000008
==============================
Iteration 1
Current scale = 1.0650000000000008
Pressure = -3792.116500
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0650000000000006
==============================
Iteration 1
Current scale = 1.0650000000000006
Pressure = -4012.634080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0650000000000006
==============================
Iteration 1
Current scale = 1.0650000000000006
Pressure = 9751.886930
New scale = 1.0750000000000006
==============================
Iteration 2
Current scale = 1.0750000000000006
Pressure = -6585.969550
Step reduced to 0.005
New scale = 1.0700000000000007
==============================
Iteration 3
Current scale = 1.0700000000000007
Pressure = -12543.824120
New scale = 1.0650000000000008
==============================
Iteration 4
Current scale = 1.0650000000000008
Pressure = 12243.100243
Step reduced to 0.0025
New scale = 1.0675000000000008
==============================
Iteration 5
Current scale = 1.0675000000000008
Pressure = -2187.569050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0675000000000008
==============================
Iteration 1
Current scale = 1.0675000000000008
Pressure = -4870.785670
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/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
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 2 | 2 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3992.91 K
Uncertainty = 2759.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3992.9116500000000 2734.6336040325418
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 2 2 4
4400 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 8573.160180
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = -15144.535286
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = -1414.921200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -662.841450
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = 32.563640
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/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
2800 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 2 | 2 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4007.31 K
Uncertainty = 145.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4007.7417970926876 145.06553666071065
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 2 2 4
4400 0 4 4
current fit
1 4007.7417970926876 145.06553666071065
possibilities:
current fit
0 4007.7417970926876 145.06553666071065
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 -9.533030 0.128434 998.810519 15.338089 -4045.218850 0.00000144 up 4.880e-09
1500/1 -9.434452 0.192862 1499.855895 15.645162 2465.590577 -0.00000042 down 4.080e-08
2000/1 -9.374007 0.258091 2007.136130 15.908364 6557.770024 -0.00000312 down 1.160e-09
2800/1 -9.175515 0.359998 2799.649875 16.813363 -1287.334699 -0.00000246 down 6.550e-08
3600/1 -8.904358 0.462229 3594.680455 17.981568 -1868.628160 0.00001154 up 4.060e-07
3600/2 -8.914623 0.459881 3576.423425 17.899312 -791.270640 0.00000832 up 7.920e-07
3600/3 -8.910608 0.461764 3591.067580 18.031141 -3810.923053 0.00000668 up 7.500e-07
3600/4 -8.904191 0.462561 3597.262105 17.975927 225.731546 0.00000815 up 3.490e-07
4000/1 -8.782997 0.511456 3977.508880 18.520673 12717.687260 0.00001221 up 1.030e-06
4000/2 -8.787950 0.505502 3931.210945 18.534030 12785.078581 0.00001340 up 3.090e-06
4000/3 -8.786588 0.510171 3967.519290 18.719337 2035.226864 0.00000393 up 1.070e-06
4000/4 -8.791168 0.518387 4031.413420 18.647084 12118.366857 0.00000571 up 3.290e-06
4400/1 -8.637260 0.565491 4397.735370 19.365326 25265.894435 0.00001956 up 4.870e-05
4400/2 -8.612388 0.560400 4358.141260 19.756872 28088.325935 0.00000989 up 6.580e-05
4400/3 -8.614328 0.555845 4322.716870 19.568339 31013.165200 0.00001449 up 7.180e-05
4400/4 -8.606782 0.557099 4332.468660 19.924661 20395.726025 0.00001219 up 7.620e-05
500/1 -9.605199 0.063696 495.350708 15.009741 1205.122447 0.00000026 up 1.090e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/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
2800 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 2 | 2 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4007.71 K
Uncertainty = 145.45 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/cost_table.out
Collected 62 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 62
Total wall time = 10:36:42
Total seconds = 38202
Total GPU hours = 10.61
====================================
/projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps
['Th', 'O']
elements: ['Th', 'O']
counts: [32, 64]
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/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/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
2800 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 2 | 2 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4008.24 K
Uncertainty = 144.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4007.8243973732792 144.65093560682794
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 2 2 4
4400 0 4 4
current fit
1 4007.8243973732792 144.65093560682794
possibilities:
current fit
0 4007.8243973732792 144.65093560682794
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 8 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4200, 4200, 4
Adaptive temp step = 100
4200
Start running job (temp, id) 4200 1000 ...
Using closest available scale or default: 1.0650000000000008
==============================
Iteration 1
Current scale = 1.0650000000000008
Pressure = -6769.141483
Step reduced to 0.005
New scale = 1.060000000000001
==============================
Iteration 2
Current scale = 1.060000000000001
Pressure = -932.743585
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1100 ...
Using scale from current temperature folder: 1.060000000000001
==============================
Iteration 1
Current scale = 1.060000000000001
Pressure = 584.065760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1200 ...
Using scale from current temperature folder: 1.060000000000001
==============================
Iteration 1
Current scale = 1.060000000000001
Pressure = 4674.817390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1300 ...
Using scale from current temperature folder: 1.060000000000001
==============================
Iteration 1
Current scale = 1.060000000000001
Pressure = 8977.526100
New scale = 1.070000000000001
==============================
Iteration 2
Current scale = 1.070000000000001
Pressure = -8860.406987
Step reduced to 0.005
New scale = 1.065000000000001
==============================
Iteration 3
Current scale = 1.065000000000001
Pressure = 11957.296920
Step reduced to 0.0025
New scale = 1.067500000000001
==============================
Iteration 4
Current scale = 1.067500000000001
Pressure = -7951.421440
Step reduced to 0.00125
New scale = 1.066250000000001
==============================
Iteration 5
Current scale = 1.066250000000001
Pressure = -3946.122920
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 8
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1400 ...
Using scale from current temperature folder: 1.0650000000000008
==============================
Iteration 1
Current scale = 1.0650000000000008
Pressure = -2336.478896
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1500 ...
Using scale from current temperature folder: 1.0650000000000008
==============================
Iteration 1
Current scale = 1.0650000000000008
Pressure = -12158.241530
Step reduced to 0.005
New scale = 1.060000000000001
==============================
Iteration 2
Current scale = 1.060000000000001
Pressure = -1065.470579
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1600 ...
Using scale from current temperature folder: 1.060000000000001
==============================
Iteration 1
Current scale = 1.060000000000001
Pressure = -3430.951040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1700 ...
Using scale from current temperature folder: 1.060000000000001
==============================
Iteration 1
Current scale = 1.060000000000001
Pressure = 616.960400
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 11
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 | 4 | 0 | 4
4000 | 4 | 4 | 8
4200 | 1 | 3 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3995.74 K
Uncertainty = 121.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3997.3022031094770 121.57463836039821
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 4 4 8
4200 1 3 4
4400 0 4 4
current fit
1 3997.3022031094770 121.57463836039821
possibilities:
current fit
1 3996.4877374234361 122.12587207627227
possibilities:
500.00000000000000 2 0 2
1 3996.4468969181257 122.20943167277477
1000.0000000000000 2 0 2
1 3996.6811012471640 120.78644737651135
1000.0000000000000 2 0 2
1 3996.4335892104464 122.98983410638995
1500.0000000000000 2 0 2
1 3996.6004727280242 121.95599374043894
1500.0000000000000 2 0 2
1 3996.7740084736347 121.07205801955099
2000.0000000000000 2 0 2
1 3996.4923796604235 120.70068163889414
2000.0000000000000 2 0 2
1 3997.6302968431769 120.21950800822255
2800.0000000000000 2 0 2
1 3998.6332030399140 115.48154506924369
2800.0000000000000 2 0 2
1 3998.6315485205359 115.32416854320175
3600.0000000000000 8 0 8
1 4018.7995627302312 81.858411632889158
3600.0000000000000 6 2 8
1 3899.2967996799998 882.32508679807358
4000.0000000000000 8 8 16
1 3995.9944909083770 102.55439494274090
4000.0000000000000 10 6 16
1 4066.3014472592931 90.767016130637828
4200.0000000000000 2 6 8
1 3990.1198716049612 115.94293868614601
4200.0000000000000 2 6 8
1 3991.0661026907396 116.48514955774488
4400.0000000000000 0 8 8
1 3989.0643400538288 90.298303745634954
750.00000000000000 4 0 4
1 3996.3170023656116 122.03005522528183
1250.0000000000000 4 0 4
1 3996.0840212129115 121.41085946274559
1750.0000000000000 4 0 4
1 3996.9811837570464 120.91233072882675
2400.0000000000000 4 0 4
1 3998.9045947656823 114.13850185605882
3200.0000000000000 4 0 4
1 4005.6668656143765 97.501943095582220
3800.0000000000000 3 1 4
1 4000.2661336693068 111.08184753476321
4100.0000000000000 1 3 4
1 3977.5001568471007 108.66460056655615
4300.0000000000000 0 4 4
1 3984.4400900474202 88.043913529108309
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 8 MD duplicate(s) at 3600.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
4000, 4000, 4
Adaptive temp step = 100
4000
4200, 4200, 4
Adaptive temp step = 100
4200
4200, 4200, 4
Adaptive temp step = 100
4200
4400, 4400, 4
Adaptive temp step = 100
4400
3600, 3600, 8
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1400 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -2390.741134
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1500 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -5163.823801
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = 7048.281481
Step reduced to 0.0025
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = 1459.991880
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1600 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = -2866.832690
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1700 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = -658.906536
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 11
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 | 8 | 0 | 8
4000 | 4 | 4 | 8
4200 | 1 | 3 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4018.26 K
Uncertainty = 81.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4019.0451570732480 81.570704868218044
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 8 0 8
4000 4 4 8
4200 1 3 4
4400 0 4 4
current fit
1 4019.0451570732480 81.570704868218044
possibilities:
current fit
1 4018.3263488609637 81.740173858564489
possibilities:
500.00000000000000 2 0 2
1 4018.4743353710164 81.408360860716670
1000.0000000000000 2 0 2
1 4018.9640415276067 82.295650554299542
1000.0000000000000 2 0 2
1 4018.6956831823845 81.579926740666224
1500.0000000000000 2 0 2
1 4018.6901971398229 81.376431773763500
1500.0000000000000 2 0 2
1 4018.5380909738583 81.497235390119513
2000.0000000000000 2 0 2
1 4018.7315303370060 81.633811427404893
2000.0000000000000 2 0 2
1 4018.8012570497840 81.570114817590778
2800.0000000000000 2 0 2
1 4018.8530525063034 81.302569620189246
2800.0000000000000 2 0 2
1 4018.2104455115623 81.616472493367922
3600.0000000000000 16 0 16
1 4028.4051089296831 67.939221001097337
3600.0000000000000 12 4 16
1 3883.7612684727674 500.81739531071253
4000.0000000000000 8 8 16
1 4011.1163242354010 66.784230642572467
4000.0000000000000 10 6 16
1 4063.8743434285561 68.731461606018541
4200.0000000000000 2 6 8
1 4020.2533041266752 76.988626733411479
4200.0000000000000 2 6 8
1 4019.5191105107360 77.260363218745866
4400.0000000000000 0 8 8
1 4007.6708145815087 70.028357843229585
750.00000000000000 4 0 4
1 4018.9301483059157 81.911194843944259
1250.0000000000000 4 0 4
1 4019.2546788078780 81.847715320687826
1750.0000000000000 4 0 4
1 4018.6046613332228 81.715085694260637
2400.0000000000000 4 0 4
1 4019.0745266489257 81.796193118609750
3200.0000000000000 4 0 4
1 4019.4237145458378 78.986176076292139
3800.0000000000000 3 1 4
1 4009.9172935393844 84.354021102758750
4100.0000000000000 1 3 4
1 4004.5983841654365 70.458499693588081
4300.0000000000000 0 4 4
1 4003.4288722224273 67.497169456239135
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4300.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
4000, 4000, 4
Adaptive temp step = 100
4000
4200, 4200, 4
Adaptive temp step = 100
4200
4200, 4200, 4
Adaptive temp step = 100
4200
4400, 4400, 4
Adaptive temp step = 100
4400
4300, 4300, 4
Adaptive temp step = 100
4300
Start running job (temp, id) 4300 1000 ...
Using closest available scale or default: 1.066250000000001
==============================
Iteration 1
Current scale = 1.066250000000001
Pressure = -2420.075960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4300 1100 ...
Using scale from current temperature folder: 1.066250000000001
==============================
Iteration 1
Current scale = 1.066250000000001
Pressure = -742.670820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4300 1200 ...
Using scale from current temperature folder: 1.066250000000001
==============================
Iteration 1
Current scale = 1.066250000000001
Pressure = 398.469210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4300 1300 ...
Using scale from current temperature folder: 1.066250000000001
==============================
Iteration 1
Current scale = 1.066250000000001
Pressure = 3726.115690
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/summary.out
Collected 33 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 15
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 | 8 | 0 | 8
4000 | 4 | 4 | 8
4200 | 1 | 3 | 4
4300 | 0 | 4 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4003.55 K
Uncertainty = 67.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4003.9852419759113 67.221651747046522
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 8 0 8
4000 4 4 8
4200 1 3 4
4300 0 4 4
4400 0 4 4
current fit
1 4003.9852419759113 67.221651747046522
possibilities:
current fit
1 4003.3698328562336 67.545178944036991
possibilities:
500.00000000000000 2 0 2
1 4003.4964613711131 67.286325092973556
1000.0000000000000 2 0 2
1 4003.2183383372967 67.176722426167331
1000.0000000000000 2 0 2
1 4002.5839176757913 67.322281538167289
1500.0000000000000 2 0 2
1 4003.1151379786279 67.213387765202299
1500.0000000000000 2 0 2
1 4003.1250225373287 67.300767079986244
2000.0000000000000 2 0 2
1 4003.3549390216608 67.508740157444194
2000.0000000000000 2 0 2
1 4003.1917664996636 67.388299678861685
2800.0000000000000 2 0 2
1 4003.2245032851897 67.338001482127922
2800.0000000000000 2 0 2
1 4003.0916999678961 67.188549073423673
3600.0000000000000 16 0 16
1 4014.0232492743476 58.171953219876812
3600.0000000000000 12 4 16
1 3863.2025409540665 120.85108333420892
4000.0000000000000 8 8 16
1 4000.5393252255230 54.190096917403906
4000.0000000000000 10 6 16
1 4044.9627995664482 48.990420881677593
4200.0000000000000 2 6 8
1 4008.8755448031043 67.756644241241403
4200.0000000000000 2 6 8
1 4009.0846129405445 67.959369980638598
4300.0000000000000 0 8 8
1 3997.8290002471722 62.034329381068261
4300.0000000000000 1 7 8
1 4012.3766371304255 74.734529498780702
4400.0000000000000 0 8 8
1 4000.5782935413463 63.332247796579885
750.00000000000000 4 0 4
1 4003.0031095444601 67.400462924785629
1250.0000000000000 4 0 4
1 4002.8007801522322 67.539284558617865
1750.0000000000000 4 0 4
1 4003.3905656923189 67.730849672584853
2400.0000000000000 4 0 4
1 4003.3495226133723 67.155701948351407
3200.0000000000000 4 0 4
1 4004.1433423292806 66.024172462368682
3800.0000000000000 3 1 4
1 3988.0190673238058 66.775733866759637
4100.0000000000000 1 3 4
1 3997.2660330121175 62.735960714116992
4250.0000000000000 0 4 4
1 3995.1689586093830 61.814322864278068
4350.0000000000000 0 4 4
1 3999.1851525011480 63.136483840278800
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4300.0000000000000 K
next job: 16 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
4000, 4000, 4
Adaptive temp step = 100
4000
4200, 4200, 4
Adaptive temp step = 100
4200
4200, 4200, 4
Adaptive temp step = 100
4200
4300, 4300, 4
Adaptive temp step = 100
4300
4000, 4000, 16
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1800 ...
Using scale from current temperature folder: 1.060000000000001
==============================
Iteration 1
Current scale = 1.060000000000001
Pressure = 4658.842800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1900 ...
Using scale from current temperature folder: 1.060000000000001
==============================
Iteration 1
Current scale = 1.060000000000001
Pressure = -6269.336180
Step reduced to 0.005
New scale = 1.055000000000001
==============================
Iteration 2
Current scale = 1.055000000000001
Pressure = 5889.913375
Step reduced to 0.0025
New scale = 1.057500000000001
==============================
Iteration 3
Current scale = 1.057500000000001
Pressure = -3238.491420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 2000 ...
Using scale from current temperature folder: 1.057500000000001
==============================
Iteration 1
Current scale = 1.057500000000001
Pressure = 4158.477924
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 2100 ...
Using scale from current temperature folder: 1.057500000000001
==============================
Iteration 1
Current scale = 1.057500000000001
Pressure = -2072.012890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 2200 ...
Using scale from current temperature folder: 1.057500000000001
==============================
Iteration 1
Current scale = 1.057500000000001
Pressure = -2202.765830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 2300 ...
Using scale from current temperature folder: 1.057500000000001
==============================
Iteration 1
Current scale = 1.057500000000001
Pressure = 4016.032820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 2400 ...
Using scale from current temperature folder: 1.057500000000001
==============================
Iteration 1
Current scale = 1.057500000000001
Pressure = -1347.978520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 2500 ...
Using scale from current temperature folder: 1.057500000000001
==============================
Iteration 1
Current scale = 1.057500000000001
Pressure = 9531.507640
New scale = 1.067500000000001
==============================
Iteration 2
Current scale = 1.067500000000001
Pressure = -4429.652590
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/summary.out
Collected 41 folders
Wrote phase_pred.csv
Label counts:
solid = 23
liquid = 18
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 | 8 | 0 | 8
4000 | 9 | 7 | 16
4200 | 1 | 3 | 4
4300 | 0 | 4 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4023.62 K
Uncertainty = 51.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4023.7896190674228 51.934065761910254
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 8 0 8
4000 9 7 16
4200 1 3 4
4300 0 4 4
4400 0 4 4
current fit
1 4023.7896190674228 51.934065761910254
possibilities:
current fit
1 4023.4035372425001 51.726212205494384
possibilities:
500.00000000000000 2 0 2
1 4023.8668329034172 51.299037474494291
1000.0000000000000 2 0 2
1 4023.4512800843845 51.318508303232896
1000.0000000000000 2 0 2
1 4023.4189218432616 51.462756464865585
1500.0000000000000 2 0 2
1 4023.5863062996245 51.239712611345169
1500.0000000000000 2 0 2
1 4023.3872379955660 51.403250538902398
2000.0000000000000 2 0 2
1 4023.6593599709640 51.583336481572658
2000.0000000000000 2 0 2
1 4023.6556423769807 51.470997669435491
2800.0000000000000 2 0 2
1 4023.5179683112287 51.321249369177899
2800.0000000000000 2 0 2
1 4023.0731261537594 51.426038733398087
3600.0000000000000 16 0 16
1 4027.9118191416842 45.995515009181112
3600.0000000000000 12 4 16
1 3934.0355915074242 134.07702982131917
4200.0000000000000 2 6 8
1 4026.6126219856524 52.219323372988917
4200.0000000000000 2 6 8
1 4026.9909018338894 52.314522581141588
4300.0000000000000 0 8 8
1 4018.3897670396100 45.737350628963043
4300.0000000000000 1 7 8
1 4031.4000954351372 58.320399393430854
4400.0000000000000 0 8 8
1 4020.4353874605513 47.424162029825162
750.00000000000000 4 0 4
1 4023.5901166226940 51.499648309206002
1250.0000000000000 4 0 4
1 4023.4415393137879 51.592264629498601
1750.0000000000000 4 0 4
1 4023.6442366976653 51.446284062013902
2400.0000000000000 4 0 4
1 4023.5410249938323 51.541440808364108
3200.0000000000000 4 0 4
1 4024.0191903420327 51.016176452639229
3800.0000000000000 3 1 4
1 4013.9204823720916 55.489737796682967
4100.0000000000000 1 3 4
1 4017.7872494652470 47.311925562772210
4250.0000000000000 0 4 4
1 4016.4442204766065 44.960864802346507
4350.0000000000000 0 4 4
1 4019.6715896671517 46.409685068842649
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4300.0000000000000 K
next job: 4 MD duplicate(s) at 4250.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
4000, 4000, 4
Adaptive temp step = 100
4000
4200, 4200, 4
Adaptive temp step = 100
4200
4200, 4200, 4
Adaptive temp step = 100
4200
4300, 4300, 4
Adaptive temp step = 100
4300
4250, 4250, 4
Adaptive temp step = 100
4250
Start running job (temp, id) 4250 1000 ...
Using closest available scale or default: 1.066250000000001
==============================
Iteration 1
Current scale = 1.066250000000001
Pressure = -3299.107110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4250 1100 ...
Using scale from current temperature folder: 1.066250000000001
==============================
Iteration 1
Current scale = 1.066250000000001
Pressure = -6318.266800
Step reduced to 0.005
New scale = 1.0612500000000011
==============================
Iteration 2
Current scale = 1.0612500000000011
Pressure = 5602.205880
Step reduced to 0.0025
New scale = 1.063750000000001
==============================
Iteration 3
Current scale = 1.063750000000001
Pressure = -3620.279800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4250 1200 ...
Using scale from current temperature folder: 1.063750000000001
==============================
Iteration 1
Current scale = 1.063750000000001
Pressure = 9233.419180
New scale = 1.073750000000001
==============================
Iteration 2
Current scale = 1.073750000000001
Pressure = -4299.649730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4250 1300 ...
Using scale from current temperature folder: 1.073750000000001
==============================
Iteration 1
Current scale = 1.073750000000001
Pressure = 1625.478940
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/summary.out
Collected 45 folders
Wrote phase_pred.csv
Label counts:
solid = 23
liquid = 22
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 | 8 | 0 | 8
4000 | 9 | 7 | 16
4200 | 1 | 3 | 4
4250 | 0 | 4 | 4
4300 | 0 | 4 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4016.42 K
Uncertainty = 44.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4016.2383319948017 44.824186942041450
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 8 0 8
4000 9 7 16
4200 1 3 4
4250 0 4 4
4300 0 4 4
4400 0 4 4
current fit
1 4016.2383319948017 44.824186942041450
possibilities:
current fit
1 4016.3685773996026 44.726621135835650
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 -9.533030 0.128434 998.810519 15.338089 -4045.218850 0.00000144 up 4.880e-09
1500/1 -9.434452 0.192862 1499.855895 15.645162 2465.590577 -0.00000042 down 4.080e-08
2000/1 -9.374007 0.258091 2007.136130 15.908364 6557.770024 -0.00000312 down 1.160e-09
2800/1 -9.175515 0.359998 2799.649875 16.813363 -1287.334699 -0.00000246 down 6.550e-08
3600/1 -8.904358 0.462229 3594.680455 17.981568 -1868.628160 0.00001154 up 4.060e-07
3600/2 -8.914623 0.459881 3576.423425 17.899312 -791.270640 0.00000832 up 7.920e-07
3600/3 -8.910608 0.461764 3591.067580 18.031141 -3810.923053 0.00000668 up 7.500e-07
3600/4 -8.904191 0.462561 3597.262105 17.975927 225.731546 0.00000815 up 3.490e-07
3600/5 -8.929077 0.463481 3604.414355 17.961055 -5206.084852 0.00000063 up 7.500e-08
3600/6 -8.928949 0.470066 3655.632235 17.917617 693.631165 0.00000479 up 8.260e-07
3600/7 -8.907179 0.458323 3564.304045 17.923606 2004.844149 0.00000874 up 1.900e-07
3600/8 -8.929905 0.464049 3608.831825 17.872521 1904.245364 0.00000338 up 4.730e-10
4000/1 -8.782997 0.511456 3977.508880 18.520673 12717.687260 0.00001221 up 1.030e-06
4000/10 -8.803256 0.516882 4019.706725 18.530023 5340.003410 0.00000714 up 1.290e-06
4000/11 -8.788423 0.513526 3993.610680 18.630189 4061.442593 0.00000476 up 1.740e-06
4000/12 -8.780396 0.508507 3954.577420 18.679398 5774.683673 0.00000675 up 3.700e-06
4000/13 -8.791436 0.502952 3911.376240 18.549406 2593.249090 0.00000668 up 9.480e-07
4000/14 -8.779125 0.516183 4014.274440 18.592334 4565.812490 0.00001065 up 1.430e-06
4000/15 -8.799115 0.507599 3947.519985 18.542547 6535.875042 0.00000575 up 1.200e-06
4000/16 -8.691488 0.516259 4014.860730 19.336739 20058.656061 0.00001617 up 4.490e-05
4000/2 -8.787950 0.505502 3931.210945 18.534030 12785.078581 0.00001340 up 3.090e-06
4000/3 -8.786588 0.510171 3967.519290 18.719337 2035.226864 0.00000393 up 1.070e-06
4000/4 -8.791168 0.518387 4031.413420 18.647084 12118.366857 0.00000571 up 3.290e-06
4000/5 -8.750281 0.515378 4008.014275 18.870043 22031.165765 0.00000868 up 8.730e-06
4000/6 -8.775597 0.512749 3987.568430 18.686968 5449.609648 0.00001019 up 1.620e-06
4000/7 -8.809428 0.518644 4033.412440 18.520986 1796.951675 0.00000361 up 4.520e-07
4000/8 -8.731769 0.507582 3947.384885 18.747104 24934.310025 0.00001872 up 2.490e-05
4000/9 -8.770875 0.507805 3949.118005 18.630342 19183.609185 0.00000930 up 1.430e-05
4200/1 -8.698373 0.538357 4186.716810 18.881195 25535.633600 0.00002053 up 5.310e-05
4200/2 -8.747377 0.542445 4218.506035 18.787984 8797.919955 0.00000762 up 5.850e-07
4200/3 -8.667221 0.542111 4215.910375 19.397818 29946.050655 0.00001073 up 4.060e-05
4200/4 -8.654842 0.530377 4124.657745 19.317022 28077.397300 0.00001831 up 6.740e-05
4250/1 -8.631167 0.542203 4216.623460 19.965735 21747.791965 0.00001277 up 6.840e-05
4250/2 -8.642663 0.536102 4169.176910 19.430120 30399.813855 0.00002259 up 4.490e-05
4250/3 -8.628824 0.542860 4221.733375 20.059533 20590.589720 0.00000903 up 9.630e-05
4250/4 -8.634670 0.544472 4234.271225 19.893274 24695.129220 0.00000857 up 9.010e-05
4300/1 -8.625174 0.554064 4308.865795 19.897453 27015.428760 0.00001088 up 1.010e-04
4300/2 -8.646457 0.544912 4237.691295 19.453549 25706.304800 0.00001495 up 5.880e-05
4300/3 -8.634264 0.545593 4242.986930 19.389994 30655.294253 0.00001905 up 4.050e-05
4300/4 -8.645822 0.550161 4278.513425 19.479122 25057.555700 0.00001782 up 5.060e-05
4400/1 -8.637260 0.565491 4397.735370 19.365326 25265.894435 0.00001956 up 4.870e-05
4400/2 -8.612388 0.560400 4358.141260 19.756872 28088.325935 0.00000989 up 6.580e-05
4400/3 -8.614328 0.555845 4322.716870 19.568339 31013.165200 0.00001449 up 7.180e-05
4400/4 -8.606782 0.557099 4332.468660 19.924661 20395.726025 0.00001219 up 7.620e-05
500/1 -9.605199 0.063696 495.350708 15.009741 1205.122447 0.00000026 up 1.090e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/summary.out
Collected 45 folders
Wrote phase_pred.csv
Label counts:
solid = 23
liquid = 22
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 | 8 | 0 | 8
4000 | 9 | 7 | 16
4200 | 1 | 3 | 4
4250 | 0 | 4 | 4
4300 | 0 | 4 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4016.52 K
Uncertainty = 45.03 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/54c2f1bf-debe-4d94-b2ea-f4b04827d054/ThO2/Dir_lammps/cost_table.out
Collected 132 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 45
Total log files (incl. subruns) = 132
Total wall time = 26:10:02
Total seconds = 94202
Total GPU hours = 26.17
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 4016.5239436169763
STD_LMP = 45.03442037369802
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.77920278
PBE_energy_eV_per_atom = -8.81823930
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.72457850
PBE_energy_eV_per_atom = -8.76433732
DH_LMP_raw_PBE = 0.05462428 eV/atom
DH_LMP_PBE = 0.05462428 eV/atom
DH_PBE = 0.05390199 eV/atom
Cp_solid_PBE = 2.45456403e-04 eV/atom/K
Cp_liquid_PBE = 2.98769394e-04 eV/atom/K
Cp_avg_PBE = 2.72112898e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.05390199 eV/atom
MT_PBE = 3963.41356728 K
Th1 O2 1.0 3.4298726199999998 -0.0000000100000000 1.9802381700000000 1.1432902000000000 3.2337156299999998 1.9802381700000000 0.0000000000000000 -0.0000000000000000 3.9604763400000000 Th O 1 2 direct 0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Th 0.2500000000000000 0.2500000000000000 0.2500000000000000 O 0.7500000000000000 0.7500000000000000 0.7500000000000000 O
No output files have been received yet.