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:
0.0000000000000000 0.0000000000000000 -9.4257320000000000
0.0000000000000000 9.4257320000000000 0.0000000000000000
9.4257320000000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.426 9.426 9.426 90.000 90.000 90.000
In UNIT-cell, number of atoms: 16 16 32 total: 64
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 0.10609255599459012
0.0000000000000000 0.10609255599459012 -0.0000000000000000
-0.10609255599459012 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 16 16 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps
['C', 'N', 'Lu']
elements: ['C', 'N', 'Lu']
counts: [16, 16, 32]
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 = 20135.163200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -19959.119200
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -92.075800
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 22179.687900
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -16782.382200
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 1876.018970
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 20935.185100
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -15499.230700
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 3162.370880
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 50502.321300
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 21327.930660
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -12687.727730
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = 3097.006760
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/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 = 6632.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6602.4356573946670
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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 30965.549810
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 17985.552228
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -564.737050
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/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 = 9727.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9734.6436678826885
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: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 36308.679200
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = 13558.414480
New scale = 1.0700000000000005
==============================
Iteration 3
Current scale = 1.0700000000000005
Pressure = 4391.922130
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/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 = 14281.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14248.975882278248
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: 1.0700000000000005
==============================
Iteration 1
Current scale = 1.0700000000000005
Pressure = -1109.671100
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/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
3200 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3278.76 K
Uncertainty = 13779.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13747.793036866011
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0700000000000005
==============================
Iteration 1
Current scale = 1.0700000000000005
Pressure = -26535.557080
Step reduced to 0.005
New scale = 1.0650000000000006
==============================
Iteration 2
Current scale = 1.0650000000000006
Pressure = 393.913621
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0650000000000006
==============================
Iteration 1
Current scale = 1.0650000000000006
Pressure = -2969.186724
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0650000000000006
==============================
Iteration 1
Current scale = 1.0650000000000006
Pressure = 520.406793
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0700000000000005
==============================
Iteration 1
Current scale = 1.0700000000000005
Pressure = 48.417080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0700000000000005
==============================
Iteration 1
Current scale = 1.0700000000000005
Pressure = -13211.285944
Step reduced to 0.005
New scale = 1.0650000000000006
==============================
Iteration 2
Current scale = 1.0650000000000006
Pressure = 10906.931486
Step reduced to 0.0025
New scale = 1.0675000000000006
==============================
Iteration 3
Current scale = 1.0675000000000006
Pressure = 23458.705300
New scale = 1.0700000000000005
==============================
Iteration 4
Current scale = 1.0700000000000005
Pressure = -2709.314150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0700000000000005
==============================
Iteration 1
Current scale = 1.0700000000000005
Pressure = 3997.400200
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 3
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 | 4 | 0 | 4
3600 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3580.90 K
Uncertainty = 10226.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3580.9031413758421 10235.659685493540
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 1 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0700000000000005
==============================
Iteration 1
Current scale = 1.0700000000000005
Pressure = 25866.438300
New scale = 1.0800000000000005
==============================
Iteration 2
Current scale = 1.0800000000000005
Pressure = 5655.118490
New scale = 1.0900000000000005
==============================
Iteration 3
Current scale = 1.0900000000000005
Pressure = -12190.979119
Step reduced to 0.005
New scale = 1.0850000000000006
==============================
Iteration 4
Current scale = 1.0850000000000006
Pressure = -5424.531904
New scale = 1.0800000000000007
==============================
Iteration 5
Current scale = 1.0800000000000007
Pressure = 4359.180610
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 4
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 | 4 | 0 | 4
3600 | 1 | 3 | 4
4000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3579.78 K
Uncertainty = 10813.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3579.7819168637184 10832.828185113345
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
4000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
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 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0800000000000007
==============================
Iteration 1
Current scale = 1.0800000000000007
Pressure = 16450.496950
New scale = 1.0900000000000007
==============================
Iteration 2
Current scale = 1.0900000000000007
Pressure = 7.747860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0900000000000007
==============================
Iteration 1
Current scale = 1.0900000000000007
Pressure = -13581.296290
Step reduced to 0.005
New scale = 1.0850000000000009
==============================
Iteration 2
Current scale = 1.0850000000000009
Pressure = 10461.874206
Step reduced to 0.0025
New scale = 1.0875000000000008
==============================
Iteration 3
Current scale = 1.0875000000000008
Pressure = -8251.251670
Step reduced to 0.00125
New scale = 1.0862500000000008
==============================
Iteration 4
Current scale = 1.0862500000000008
Pressure = -7001.668030
New scale = 1.0850000000000009
==============================
Iteration 5
Current scale = 1.0850000000000009
Pressure = 16238.465860
Step reduced to 0.000625
New scale = 1.085625000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.085625000000001
==============================
Iteration 1
Current scale = 1.085625000000001
Pressure = 6906.397750
New scale = 1.095625000000001
==============================
Iteration 2
Current scale = 1.095625000000001
Pressure = 2985.100600
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3519.77 K
Uncertainty = 110.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3519.4047351557874 110.65499529331569
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
4000 0 4 4
current fit
1 3519.4047351557874 110.65499529331569
possibilities:
current fit
0 3519.4047351557874 110.65499529331569
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 -7.455370 0.126022 982.627811 14.591557 819.896987 0.00000063 up 1.090e-08
1500/1 -7.445555 0.193182 1506.291040 15.263063 -5312.288070 -0.00000771 down 4.420e-08
2000/1 -7.341669 0.262074 2043.458835 15.811619 -8544.903072 -0.00000921 down 2.250e-07
2800/1 -7.249717 0.361703 2820.289400 16.575195 -4082.395395 -0.00000775 down 1.040e-07
3200/1 -7.098638 0.407380 3176.448260 17.093574 3153.293503 -0.00000096 down 4.210e-07
3200/2 -7.100236 0.412206 3214.070600 17.300819 147.302512 -0.00000318 down 4.190e-08
3200/3 -7.104546 0.412336 3215.088255 17.242650 469.659224 -0.00000005 down 4.590e-07
3200/4 -7.063040 0.400997 3126.674740 17.450872 740.364023 0.00000159 up 5.770e-07
3600/1 -6.925567 0.454019 3540.103010 17.938212 8155.199485 0.00001522 up 5.490e-06
3600/2 -6.739447 0.453630 3537.065685 19.002214 19056.181055 0.00002328 up 4.320e-05
3600/3 -6.895247 0.462188 3603.796155 18.253225 6724.328332 0.00001522 up 1.470e-05
3600/4 -6.919834 0.455071 3548.307470 17.884550 13406.504785 0.00001671 up 1.790e-06
4000/1 -6.667320 0.511363 3987.228355 19.798353 16308.405332 -0.00000011 down 6.570e-05
4000/2 -6.652562 0.505756 3943.508625 19.852703 18788.290965 0.00001543 up 7.090e-05
4000/3 -6.707194 0.511539 3988.595450 19.714945 18593.558090 -0.00000020 down 9.100e-05
4000/4 -6.666018 0.512250 3994.145355 20.220534 6938.077684 0.00000890 up 8.880e-05
500/1 -7.525521 0.064353 501.774554 14.351168 1037.884910 -0.00000010 down 2.960e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3519.48 K
Uncertainty = 110.83 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/cost_table.out
Collected 61 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 61
Total wall time = 7:09:57
Total seconds = 25797
Total GPU hours = 7.17
====================================
/projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps
['C', 'N', 'Lu']
elements: ['C', 'N', 'Lu']
counts: [16, 16, 32]
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/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3519.51 K
Uncertainty = 110.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3519.3489776276242 109.93959630105573
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
4000 0 4 4
current fit
1 3519.3489776276242 109.93959630105573
possibilities:
current fit
0 3519.3489776276242 109.93959630105573
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
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 3400.0000000000000 K
next job: 8 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3400, 3400, 4
Adaptive temp step = 100
3400
Start running job (temp, id) 3400 1000 ...
Using closest available scale or default: 1.0650000000000006
==============================
Iteration 1
Current scale = 1.0650000000000006
Pressure = 14812.480280
New scale = 1.0750000000000006
==============================
Iteration 2
Current scale = 1.0750000000000006
Pressure = 5214.105930
New scale = 1.0850000000000006
==============================
Iteration 3
Current scale = 1.0850000000000006
Pressure = -28997.205330
Step reduced to 0.005
New scale = 1.0800000000000007
==============================
Iteration 4
Current scale = 1.0800000000000007
Pressure = -29829.110924
New scale = 1.0750000000000008
==============================
Iteration 5
Current scale = 1.0750000000000008
Pressure = -835.667920
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1100 ...
Using scale from current temperature folder: 1.0750000000000008
==============================
Iteration 1
Current scale = 1.0750000000000008
Pressure = -2776.482960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1200 ...
Using scale from current temperature folder: 1.0750000000000008
==============================
Iteration 1
Current scale = 1.0750000000000008
Pressure = -17345.111650
Step reduced to 0.005
New scale = 1.070000000000001
==============================
Iteration 2
Current scale = 1.070000000000001
Pressure = 790.894240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1300 ...
Using scale from current temperature folder: 1.070000000000001
==============================
Iteration 1
Current scale = 1.070000000000001
Pressure = 10920.862550
New scale = 1.080000000000001
==============================
Iteration 2
Current scale = 1.080000000000001
Pressure = -14492.454930
Step reduced to 0.005
New scale = 1.075000000000001
==============================
Iteration 3
Current scale = 1.075000000000001
Pressure = -12551.979280
New scale = 1.0700000000000012
==============================
Iteration 4
Current scale = 1.0700000000000012
Pressure = 6337.053390
Step reduced to 0.0025
New scale = 1.0725000000000011
==============================
Iteration 5
Current scale = 1.0725000000000011
Pressure = -7786.715836
Step reduced to 0.00125
New scale = 1.0712500000000011
Now running full trajectory...
Completed!
==============================
3600, 3600, 8
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1400 ...
Using scale from current temperature folder: 1.0700000000000005
==============================
Iteration 1
Current scale = 1.0700000000000005
Pressure = 2295.943967
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1500 ...
Using scale from current temperature folder: 1.0700000000000005
==============================
Iteration 1
Current scale = 1.0700000000000005
Pressure = 12460.907300
New scale = 1.0800000000000005
==============================
Iteration 2
Current scale = 1.0800000000000005
Pressure = -19413.103083
Step reduced to 0.005
New scale = 1.0750000000000006
==============================
Iteration 3
Current scale = 1.0750000000000006
Pressure = -5009.459657
New scale = 1.0700000000000007
==============================
Iteration 4
Current scale = 1.0700000000000007
Pressure = -2702.615070
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1600 ...
Using scale from current temperature folder: 1.0700000000000007
==============================
Iteration 1
Current scale = 1.0700000000000007
Pressure = -3433.749420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1700 ...
Using scale from current temperature folder: 1.0700000000000007
==============================
Iteration 1
Current scale = 1.0700000000000007
Pressure = 1306.550336
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/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
3200 | 4 | 0 | 4
3400 | 4 | 0 | 4
3600 | 1 | 7 | 8
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3538.14 K
Uncertainty = 46.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3537.9361734346271 45.923786148324176
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3400 4 0 4
3600 1 7 8
4000 0 4 4
current fit
1 3537.9361734346271 45.923786148324176
possibilities:
current fit
0 3537.9361734346271 45.923786148324176
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 -7.455370 0.126022 982.627811 14.591557 819.896987 0.00000063 up 1.090e-08
1500/1 -7.445555 0.193182 1506.291040 15.263063 -5312.288070 -0.00000771 down 4.420e-08
2000/1 -7.341669 0.262074 2043.458835 15.811619 -8544.903072 -0.00000921 down 2.250e-07
2800/1 -7.249717 0.361703 2820.289400 16.575195 -4082.395395 -0.00000775 down 1.040e-07
3200/1 -7.098638 0.407380 3176.448260 17.093574 3153.293503 -0.00000096 down 4.210e-07
3200/2 -7.100236 0.412206 3214.070600 17.300819 147.302512 -0.00000318 down 4.190e-08
3200/3 -7.104546 0.412336 3215.088255 17.242650 469.659224 -0.00000005 down 4.590e-07
3200/4 -7.063040 0.400997 3126.674740 17.450872 740.364023 0.00000159 up 5.770e-07
3400/1 -7.031493 0.440422 3434.083125 17.662395 4465.163378 -0.00000099 down 6.430e-07
3400/2 -7.060245 0.434393 3387.068415 17.254177 9582.863725 0.00000401 up 6.100e-07
3400/3 -7.003945 0.430509 3356.789435 17.780247 -1629.407255 0.00000456 up 7.180e-07
3400/4 -6.906888 0.430084 3353.472335 18.177523 8585.515380 0.00001086 up 1.450e-06
3600/1 -6.925567 0.454019 3540.103010 17.938212 8155.199485 0.00001522 up 5.490e-06
3600/2 -6.739447 0.453630 3537.065685 19.002214 19056.181055 0.00002328 up 4.320e-05
3600/3 -6.895247 0.462188 3603.796155 18.253225 6724.328332 0.00001522 up 1.470e-05
3600/4 -6.919834 0.455071 3548.307470 17.884550 13406.504785 0.00001671 up 1.790e-06
3600/5 -6.813422 0.439015 3423.108650 18.633875 20200.340497 0.00001452 up 2.260e-05
3600/6 -6.943893 0.463997 3617.900655 18.131687 6135.318689 0.00000512 up 5.690e-06
3600/7 -6.818724 0.448330 3495.742560 18.587080 7757.560501 0.00002006 up 2.300e-05
3600/8 -6.876404 0.457667 3568.546935 17.989429 17640.539245 0.00002465 up 1.050e-05
4000/1 -6.667320 0.511363 3987.228355 19.798353 16308.405332 -0.00000011 down 6.570e-05
4000/2 -6.652562 0.505756 3943.508625 19.852703 18788.290965 0.00001543 up 7.090e-05
4000/3 -6.707194 0.511539 3988.595450 19.714945 18593.558090 -0.00000020 down 9.100e-05
4000/4 -6.666018 0.512250 3994.145355 20.220534 6938.077684 0.00000890 up 8.880e-05
500/1 -7.525521 0.064353 501.774554 14.351168 1037.884910 -0.00000010 down 2.960e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/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
3200 | 4 | 0 | 4
3400 | 4 | 0 | 4
3600 | 1 | 7 | 8
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3537.82 K
Uncertainty = 46.04 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/cost_table.out
Collected 89 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 25
Total log files (incl. subruns) = 89
Total wall time = 10:35:19
Total seconds = 38119
Total GPU hours = 10.59
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3537.823497219961
STD_LMP = 46.037524267845086
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.06041030
PBE_energy_eV_per_atom = -7.02465329
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.84109896
PBE_energy_eV_per_atom = -6.82244511
DH_LMP_raw_PBE = 0.21931134 eV/atom
DH_LMP_PBE = 0.12886065 eV/atom
DH_PBE = 0.11175750 eV/atom
Cp_solid_PBE = 1.88438925e-04 eV/atom/K
Cp_liquid_PBE = 4.52059117e-04 eV/atom/K
Cp_avg_PBE = 2.82658388e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.20220818 eV/atom
MT_PBE = 3068.26241662 K
title 1. 0.000000000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 0.000000000 C N Lu 16 16 32 Cartesian -7.069299000 -7.069299000 -7.069299000 C -7.069299000 -9.425732000 -9.425732000 C -7.069299000 -2.356433000 -7.069299000 C -7.069299000 -7.069299000 -2.356433000 C -4.712866000 -7.069299000 -9.425732000 C -9.425732000 -7.069299000 -9.425732000 C -4.712866000 -9.425732000 -2.356433000 C -4.712866000 -2.356433000 -9.425732000 C -2.356433000 -9.425732000 -4.712866000 C -2.356433000 -4.712866000 -9.425732000 C -9.425732000 -9.425732000 -2.356433000 C -9.425732000 -2.356433000 -9.425732000 C -7.069299000 -4.712866000 -4.712866000 C -7.069299000 -2.356433000 -2.356433000 C -4.712866000 -4.712866000 -2.356433000 C -9.425732000 -4.712866000 -2.356433000 C -7.069299000 -9.425732000 -4.712866000 N -4.712866000 -9.425732000 -7.069299000 N -9.425732000 -9.425732000 -7.069299000 N -7.069299000 -4.712866000 -9.425732000 N -2.356433000 -9.425732000 -9.425732000 N -4.712866000 -4.712866000 -7.069299000 N -4.712866000 -7.069299000 -4.712866000 N -2.356433000 -7.069299000 -7.069299000 N -2.356433000 -2.356433000 -7.069299000 N -2.356433000 -7.069299000 -2.356433000 N -9.425732000 -4.712866000 -7.069299000 N -9.425732000 -7.069299000 -4.712866000 N -4.712866000 -2.356433000 -4.712866000 N -2.356433000 -4.712866000 -4.712866000 N -2.356433000 -2.356433000 -2.356433000 N -9.425732000 -2.356433000 -4.712866000 N -7.069299000 -9.425732000 -7.069299000 Zr -7.069299000 -7.069299000 -9.425732000 Zr -4.712866000 -9.425732000 -9.425732000 Zr -4.712866000 -7.069299000 -7.069299000 Zr -2.356433000 -9.425732000 -7.069299000 Zr -2.356433000 -7.069299000 -9.425732000 Zr -9.425732000 -9.425732000 -9.425732000 Zr -9.425732000 -7.069299000 -7.069299000 Zr -7.069299000 -4.712866000 -7.069299000 Zr -7.069299000 -2.356433000 -9.425732000 Zr -4.712866000 -4.712866000 -9.425732000 Zr -4.712866000 -2.356433000 -7.069299000 Zr -2.356433000 -4.712866000 -7.069299000 Zr -2.356433000 -2.356433000 -9.425732000 Zr -9.425732000 -4.712866000 -9.425732000 Zr -9.425732000 -2.356433000 -7.069299000 Zr -7.069299000 -9.425732000 -2.356433000 Zr -7.069299000 -7.069299000 -4.712866000 Zr -4.712866000 -9.425732000 -4.712866000 Zr -4.712866000 -7.069299000 -2.356433000 Zr -2.356433000 -9.425732000 -2.356433000 Zr -2.356433000 -7.069299000 -4.712866000 Zr -9.425732000 -9.425732000 -4.712866000 Zr -9.425732000 -7.069299000 -2.356433000 Zr -7.069299000 -4.712866000 -2.356433000 Zr -7.069299000 -2.356433000 -4.712866000 Zr -4.712866000 -4.712866000 -4.712866000 Zr -4.712866000 -2.356433000 -2.356433000 Zr -2.356433000 -4.712866000 -2.356433000 Zr -2.356433000 -2.356433000 -4.712866000 Zr -9.425732000 -4.712866000 -4.712866000 Zr -9.425732000 -2.356433000 -2.356433000 Zr
No output files have been received yet.