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:
1.5180924372149001E-003 2.2734720154859101E-002 -9.4339922537000582
-2.0622030650893599E-002 9.4377953115426632 -2.2813173902661500E-002
9.4261808876875524 -2.0613193269933799E-002 -1.4961731548014999E-003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.434 9.438 9.426 90.251 89.982 89.724
In UNIT-cell, number of atoms: 26 32 total: 58
Inverse Matrix is:
-1.7385321495310070E-005 2.3174988487551117E-004 0.10608801352963185
-2.5626338987985638E-004 0.10595807307046087 2.3184996003391151E-004
-0.10600028339823712 2.5538275762391729E-004 1.7630124183379507E-005
In SUPER-cell, number of atoms: 26 32 total: 58
POSCAR_STRCT atoms = 58
Accepted radius = 11 with 58 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps
['C', 'Zr']
elements: ['C', 'Zr']
counts: [26, 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 = -4701.189970
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 = 13252.088360
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -33770.768600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -11198.112640
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 13252.088360
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 913.886149
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 20376.827800
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -26257.786860
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -3957.415140
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 16808.100300
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -24031.423090
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = -4667.275538
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/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 = 6616.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6622.5264705231139
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: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 18838.465410
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = -18110.242840
Step reduced to 0.005
New scale = 1.0175000000000005
==============================
Iteration 3
Current scale = 1.0175000000000005
Pressure = -911.638990
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/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 = 9730.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9765.8671015920936
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: 1.0175000000000005
==============================
Iteration 1
Current scale = 1.0175000000000005
Pressure = 30973.982200
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = -1982.441084
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/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 = 12746.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12770.164949836797
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: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 40658.869100
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 6410.806547
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = -9468.410050
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 4
Current scale = 1.0425000000000006
Pressure = 1644.226710
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/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 = 17773.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17743.214906052133
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: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = -27140.018030
Step reduced to 0.005
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = -13660.330954
New scale = 1.0325000000000009
==============================
Iteration 3
Current scale = 1.0325000000000009
Pressure = -4904.760880
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/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 = 16689.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16740.988536184363
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: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = 5422.893016
New scale = 1.0425000000000009
==============================
Iteration 2
Current scale = 1.0425000000000009
Pressure = -19351.276320
Step reduced to 0.005
New scale = 1.037500000000001
==============================
Iteration 3
Current scale = 1.037500000000001
Pressure = -13192.699570
New scale = 1.032500000000001
==============================
Iteration 4
Current scale = 1.032500000000001
Pressure = 5422.881572
Step reduced to 0.0025
New scale = 1.035000000000001
==============================
Iteration 5
Current scale = 1.035000000000001
Pressure = 671.268010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.035000000000001
==============================
Iteration 1
Current scale = 1.035000000000001
Pressure = -4938.129340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.035000000000001
==============================
Iteration 1
Current scale = 1.035000000000001
Pressure = -7385.521870
Step reduced to 0.005
New scale = 1.0300000000000011
==============================
Iteration 2
Current scale = 1.0300000000000011
Pressure = 6670.334220
Step reduced to 0.0025
New scale = 1.032500000000001
==============================
Iteration 3
Current scale = 1.032500000000001
Pressure = 58.889860
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: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = -9452.950188
Step reduced to 0.005
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = 4335.238270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = 26882.655600
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = 1771.886650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = 20890.839400
New scale = 1.0575000000000008
==============================
Iteration 2
Current scale = 1.0575000000000008
Pressure = 7692.515580
New scale = 1.0675000000000008
==============================
Iteration 3
Current scale = 1.0675000000000008
Pressure = -21401.036644
Step reduced to 0.005
New scale = 1.0625000000000009
==============================
Iteration 4
Current scale = 1.0625000000000009
Pressure = -13365.954678
New scale = 1.057500000000001
==============================
Iteration 5
Current scale = 1.057500000000001
Pressure = 7791.540780
Step reduced to 0.0025
New scale = 1.060000000000001
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4199.18 K
Uncertainty = 106.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4199.4006516969175 107.00358122629447
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 4 0 4
4400 0 4 4
current fit
1 4199.4006516969175 107.00358122629447
possibilities:
current fit
0 4199.4006516969175 107.00358122629447
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 -9.482088 0.128361 1001.675552 14.830274 -950.599015 -0.00000019 down 9.950e-09
1500/1 -9.409407 0.190084 1483.337730 15.015417 -882.526426 0.00000079 up 1.500e-09
2000/1 -9.324583 0.252890 1973.456760 15.193063 5164.330766 0.00000153 up 5.890e-08
2800/1 -9.188521 0.353357 2757.456760 15.580632 -1460.645701 0.00000253 up 4.520e-08
3600/1 -8.977684 0.466181 3637.894910 16.139487 3392.069308 0.00001089 up 5.590e-09
4000/1 -8.850634 0.508460 3967.820670 16.621035 -293.159955 0.00000432 up 5.660e-07
4000/2 -8.651911 0.494992 3862.724800 16.947951 8500.789535 0.00003463 up 1.740e-06
4000/3 -8.878978 0.532861 4158.235590 16.558915 -9456.155796 0.00000109 up 2.950e-08
4000/4 -8.854276 0.504031 3933.258885 16.572216 57.532319 0.00000699 up 2.330e-07
4400/1 -8.292503 0.565260 4411.068530 18.194615 6138.148038 0.00000949 up 1.230e-04
4400/2 -8.330696 0.563496 4397.301035 17.597570 24803.260165 0.00006671 up 8.070e-05
4400/3 -8.241519 0.558472 4358.100625 18.419908 4402.818385 0.00001606 up 1.730e-04
4400/4 -8.264453 0.561751 4383.685595 18.302712 4370.792390 0.00000835 up 1.170e-04
500/1 -9.549644 0.065048 507.607504 14.646117 1282.037878 -0.00000020 down 8.830e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4198.67 K
Uncertainty = 106.40 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/cost_table.out
Collected 56 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 56
Total wall time = 18:38:04
Total seconds = 67084
Total GPU hours = 18.63
====================================
/projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps
['C', 'Zr']
elements: ['C', 'Zr']
counts: [26, 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/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4199.52 K
Uncertainty = 106.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4199.2112551785585 106.57707657878234
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 4 0 4
4400 0 4 4
current fit
1 4199.2112551785585 106.57707657878234
possibilities:
current fit
0 4199.2112551785585 106.57707657878234
possibilities:
=== 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
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 8 MD duplicate(s) at 4000.0000000000000 K
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: 1.032500000000001
==============================
Iteration 1
Current scale = 1.032500000000001
Pressure = 15074.860780
New scale = 1.042500000000001
==============================
Iteration 2
Current scale = 1.042500000000001
Pressure = -12510.901290
Step reduced to 0.005
New scale = 1.0375000000000012
==============================
Iteration 3
Current scale = 1.0375000000000012
Pressure = 3779.249310
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1100 ...
Using scale from current temperature folder: 1.0375000000000012
==============================
Iteration 1
Current scale = 1.0375000000000012
Pressure = 15954.189490
New scale = 1.0475000000000012
==============================
Iteration 2
Current scale = 1.0475000000000012
Pressure = -4369.383690
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1200 ...
Using scale from current temperature folder: 1.0475000000000012
==============================
Iteration 1
Current scale = 1.0475000000000012
Pressure = -7070.990160
Step reduced to 0.005
New scale = 1.0425000000000013
==============================
Iteration 2
Current scale = 1.0425000000000013
Pressure = -6933.570270
New scale = 1.0375000000000014
==============================
Iteration 3
Current scale = 1.0375000000000014
Pressure = 18307.149882
Step reduced to 0.0025
New scale = 1.0400000000000014
==============================
Iteration 4
Current scale = 1.0400000000000014
Pressure = 4980.905438
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1300 ...
Using scale from current temperature folder: 1.0400000000000014
==============================
Iteration 1
Current scale = 1.0400000000000014
Pressure = 2003.305530
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: 1.032500000000001
==============================
Iteration 1
Current scale = 1.032500000000001
Pressure = 10717.900060
New scale = 1.042500000000001
==============================
Iteration 2
Current scale = 1.042500000000001
Pressure = -14940.316100
Step reduced to 0.005
New scale = 1.0375000000000012
==============================
Iteration 3
Current scale = 1.0375000000000012
Pressure = -8569.121605
New scale = 1.0325000000000013
==============================
Iteration 4
Current scale = 1.0325000000000013
Pressure = 10718.100990
Step reduced to 0.0025
New scale = 1.0350000000000013
==============================
Iteration 5
Current scale = 1.0350000000000013
Pressure = 4007.311672
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1500 ...
Using scale from current temperature folder: 1.0350000000000013
==============================
Iteration 1
Current scale = 1.0350000000000013
Pressure = -8523.431590
Step reduced to 0.005
New scale = 1.0300000000000014
==============================
Iteration 2
Current scale = 1.0300000000000014
Pressure = 9182.775050
Step reduced to 0.0025
New scale = 1.0325000000000013
==============================
Iteration 3
Current scale = 1.0325000000000013
Pressure = -3533.745390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1600 ...
Using scale from current temperature folder: 1.0325000000000013
==============================
Iteration 1
Current scale = 1.0325000000000013
Pressure = -696.638630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1700 ...
Using scale from current temperature folder: 1.0325000000000013
==============================
Iteration 1
Current scale = 1.0325000000000013
Pressure = 8461.607880
New scale = 1.0425000000000013
==============================
Iteration 2
Current scale = 1.0425000000000013
Pressure = -17675.852290
Step reduced to 0.005
New scale = 1.0375000000000014
==============================
Iteration 3
Current scale = 1.0375000000000014
Pressure = -4885.350330
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 9
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 | 7 | 1 | 8
4200 | 0 | 4 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4060.84 K
Uncertainty = 45.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4060.9187267977418 45.357632699549647
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 7 1 8
4200 0 4 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 4200.0000000000000 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: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 5259.590120
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = -20190.844600
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = -9980.068150
New scale = 1.0275000000000007
==============================
Iteration 4
Current scale = 1.0275000000000007
Pressure = 5259.590120
Step reduced to 0.0025
New scale = 1.0300000000000007
==============================
Iteration 5
Current scale = 1.0300000000000007
Pressure = -2934.242540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = -7663.518190
Step reduced to 0.005
New scale = 1.0250000000000008
==============================
Iteration 2
Current scale = 1.0250000000000008
Pressure = 6719.247630
Step reduced to 0.0025
New scale = 1.0275000000000007
==============================
Iteration 3
Current scale = 1.0275000000000007
Pressure = 3042.342147
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = 9783.277397
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = -25885.349730
Step reduced to 0.005
New scale = 1.0325000000000009
==============================
Iteration 3
Current scale = 1.0325000000000009
Pressure = -8068.684470
New scale = 1.027500000000001
==============================
Iteration 4
Current scale = 1.027500000000001
Pressure = 9783.277363
Step reduced to 0.0025
New scale = 1.030000000000001
==============================
Iteration 5
Current scale = 1.030000000000001
Pressure = -143.874760
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
4000, 4000, 4
Adaptive temp step = 100
4000
4200, 4200, 4
Adaptive temp step = 100
4200
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 9
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 | 7 | 1 | 8
4200 | 0 | 4 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4060.84 K
Uncertainty = 45.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4060.4950144843115 44.773433909909450
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 7 1 8
4200 0 4 4
4400 0 4 4
current fit
1 4060.4950144843115 44.773433909909450
possibilities:
current fit
0 4060.4950144843115 44.773433909909450
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 -9.482088 0.128361 1001.675552 14.830274 -950.599015 -0.00000019 down 9.950e-09
1500/1 -9.409407 0.190084 1483.337730 15.015417 -882.526426 0.00000079 up 1.500e-09
2000/1 -9.324583 0.252890 1973.456760 15.193063 5164.330766 0.00000153 up 5.890e-08
2800/1 -9.188521 0.353357 2757.456760 15.580632 -1460.645701 0.00000253 up 4.520e-08
3600/1 -8.977684 0.466181 3637.894910 16.139487 3392.069308 0.00001089 up 5.590e-09
3600/2 -9.029429 0.464071 3621.432165 16.054583 -3859.364200 -0.00000516 down 3.360e-07
3600/3 -9.034058 0.464508 3624.836355 16.106094 -4117.797824 -0.00000364 down 4.530e-09
3600/4 -9.048141 0.465698 3634.121830 16.064841 -3213.791630 -0.00000256 down 1.600e-07
4000/1 -8.850634 0.508460 3967.820670 16.621035 -293.159955 0.00000432 up 5.660e-07
4000/2 -8.651911 0.494992 3862.724800 16.947951 8500.789535 0.00003463 up 1.740e-06
4000/3 -8.878978 0.532861 4158.235590 16.558915 -9456.155796 0.00000109 up 2.950e-08
4000/4 -8.854276 0.504031 3933.258885 16.572216 57.532319 0.00000699 up 2.330e-07
4000/5 -8.851410 0.503457 3928.783055 16.619803 -2303.719073 0.00000530 up 1.120e-07
4000/6 -8.759143 0.511068 3988.177230 16.640447 15944.074073 0.00003186 up 8.910e-08
4000/7 -8.873969 0.522717 4079.082485 16.631171 -4250.566170 -0.00000065 down 1.470e-07
4000/8 -8.653291 0.507470 3960.094275 16.673805 24297.451505 0.00003976 up 3.130e-05
4200/1 -8.351569 0.540113 4214.833670 17.179693 36140.684745 0.00008690 up 1.500e-04
4200/2 -8.300605 0.530532 4140.064250 18.179340 711.277415 0.00000948 up 1.320e-04
4200/3 -8.343442 0.538283 4200.551370 17.482157 19567.509931 0.00005976 up 1.090e-04
4200/4 -8.316387 0.525959 4104.381660 17.732859 14889.856466 0.00002879 up 1.240e-04
4400/1 -8.292503 0.565260 4411.068530 18.194615 6138.148038 0.00000949 up 1.230e-04
4400/2 -8.330696 0.563496 4397.301035 17.597570 24803.260165 0.00006671 up 8.070e-05
4400/3 -8.241519 0.558472 4358.100625 18.419908 4402.818385 0.00001606 up 1.730e-04
4400/4 -8.264453 0.561751 4383.685595 18.302712 4370.792390 0.00000835 up 1.170e-04
500/1 -9.549644 0.065048 507.607504 14.646117 1282.037878 -0.00000020 down 8.830e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 9
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 | 7 | 1 | 8
4200 | 0 | 4 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4060.78 K
Uncertainty = 44.81 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/cost_table.out
Collected 102 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 25
Total log files (incl. subruns) = 102
Total wall time = 34:05:07
Total seconds = 122707
Total GPU hours = 34.09
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 4060.776042315619
STD_LMP = 44.81103266503518
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.79691092
PBE_energy_eV_per_atom = -8.89420667
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.34229464
PBE_energy_eV_per_atom = -8.44340040
DH_LMP_raw_PBE = 0.45461629 eV/atom
DH_LMP_PBE = 0.37657675 eV/atom
DH_PBE = 0.37276673 eV/atom
Cp_solid_PBE = 1.95098835e-04 eV/atom/K
Cp_liquid_PBE = 1.08287856e-03 eV/atom/K
Cp_avg_PBE = 2.92648253e-04 eV/atom/K
DeltaT_PBE = 266.67 K
DH_raw_PBE = 0.45080626 eV/atom
MT_PBE = 4019.69105874 K
ZrCx
1.000000000000000
9.4261808876875524 -0.0206131932699338 -0.0014961731548015
-0.0206220306508936 9.4377953115426632 -0.0228131739026615
-0.0015180924372149 -0.0227347201548591 9.4339922537000582
C Zr
26 32
Direct
0.7511427238721252 0.9996024227965139 0.0014973562212515
0.4990501223438706 0.7498621000247320 0.9989073420640571
0.4975711331175228 0.0035394863533996 0.7478035238545065
0.7497701096230468 0.7500362138959040 0.7506763367742806
0.7531698019170543 0.0031066088832679 0.4986125055145381
0.4970437990012624 0.7495166768504073 0.5025987078725687
0.5007450871064155 0.0011948005782503 0.2509930097165628
0.7510878660192877 0.7512731061049692 0.2494648961855937
0.7497537092057533 0.5002035257487137 0.0000668656988705
0.5002427793027453 0.2497769374716264 0.9991884770316303
0.4949088992824008 0.4975016325921423 0.7470433138213289
0.7498216248039936 0.2497196388220621 0.7499507774681344
0.7491505306113733 0.4998538229466026 0.4998199736994295
0.4974039851319241 0.4971387160878222 0.2555492128075957
0.7527433398101174 0.2486362129024433 0.2527188780564478
0.2481746803125958 0.9999835642436627 0.9996842736971295
0.0020059915679819 0.7512791775247388 0.9985165809158827
0.0024620523693153 0.0005362233234051 0.7496113441847212
0.2485304362379221 0.0029054879476044 0.4995410528820007
0.0016901631072979 0.7494184266516478 0.5004606440133386
0.2480385028976705 0.7512821214420412 0.2506714264538700
0.2504260436078485 0.5004901204131558 0.9992342086322172
0.0009050170703782 0.2494872205737501 0.9990334174920706
0.0061738734276628 0.4966905777097419 0.7449788603195419
0.0007899765678465 0.4991195296416097 0.2515760445037784
0.2481015306614339 0.2498576710928505 0.2524461644187800
0.0003136276993173 0.9977073792188167 0.9895536025302533
0.7496449061957351 0.7503476565984386 0.0021180593940126
0.7479708610017251 0.0002950616989795 0.7504002289771474
0.9890999100303550 0.7469536441149713 0.7507467539014904
0.0004706440539423 0.9902058721776652 0.5118081737673793
0.7504759043005701 0.7520364719361814 0.4978799077636820
0.7397146405554783 0.0001109967477462 0.2498085583586151
0.9978236006646184 0.7397654495170497 0.2488964241159055
0.9984634414055035 0.5015225321226516 0.9981244180509714
0.7502076072864873 0.2492580337704982 0.0019288726811476
0.7486972082370525 0.4996053963951376 0.7514403942830974
0.9896640334194211 0.2521759815304440 0.7585274873922916
0.9899716818670599 0.5089364328470632 0.5019685025684195
0.7530112316692799 0.2476884384568409 0.4972211676426137
0.7481476725298708 0.5000897390221942 0.2488231446049901
0.9997855436736778 0.2611551392688657 0.2403355438322736
0.5003420556845906 0.9981683929968084 0.9984436994670122
0.2496592138217970 0.7520097577790176 0.0101913631171244
0.2525196014723880 0.9995314742454361 0.7500705668107783
0.5099918824062610 0.7490303108619766 0.7525076084219929
0.5001330150239026 0.9905617359610586 0.5027269882331621
0.2488635741513960 0.7602485663694026 0.4885410824352043
0.2611956321138569 0.0016391843876651 0.2490525910163819
0.5019255185405540 0.7486950474025011 0.2482091388508342
0.5015364813303202 0.5018946787104265 0.9987621522721434
0.2500881806719109 0.2474183786870786 0.0084614826589846
0.2511961980093420 0.4991704701096951 0.7611422177203980
0.5093720861579297 0.2507963230301059 0.7598285397933635
0.5082019288099351 0.5104490629623764 0.5023928023522801
0.2484399027026206 0.2397317769290299 0.4886207860533202
0.2516586130481696 0.4987552972596197 0.2405061630132845
0.5005098224880856 0.2520332942611941 0.2403163836193179
No output files have been received yet.