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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -13.772682000000000
-10.142237999999999 8.6683749999999993 0.0000000000000000
10.142237999999999 8.6683749999999993 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.773 13.342 13.342 98.960 90.000 90.000
In UNIT-cell, number of atoms: 4 8 8 total: 20
Inverse Matrix is:
0.0000000000000000 -4.9298783956755896E-002 4.9298783956755896E-002
0.0000000000000000 5.7680937892050123E-002 5.7680937892050123E-002
-7.2607499396268635E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 24 48 48 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 14 with 120 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps
['Ca', 'Cl', 'O']
elements: ['Ca', 'Cl', 'O']
counts: [24, 48, 48]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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 = 17308.730900
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 14773.057144
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 10512.509190
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 7799.436970
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 5542.304160
New scale = 1.05
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 7840.244840
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 7884.398720
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 5810.002710
New scale = 1.08
==============================
Iteration 4
Current scale = 1.08
Pressure = 3544.875910
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 6227.576910
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 5404.897800
New scale = 1.1
==============================
Iteration 3
Current scale = 1.1
Pressure = 3539.636060
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 4842.239000
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 507.78 K
Uncertainty = 8286.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8281.1366309506939
500 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 7270.154360
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 2661.476810
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 506.77 K
Uncertainty = 3015.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 506.76979158600000 3016.4599455267098
500 1 0 1
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
625
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 1462.218030
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 0 | 1 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 507.08 K
Uncertainty = 2218.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.07956951500006 2219.0064640303681
500 1 0 1
625 0 1 1
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1322.948760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1078.227940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 747.097103
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 515.6824197398145
STD_LMP = 26.460209545618167
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -4.27004621
PBE_energy_eV_per_atom = -4.22277615
N_solid_PBE = 10
SEM_lammps_solid_PBE = 2.24439187e-03 eV/atom
SEM_PBE_solid = 2.11080889e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -4.27047493
PBE_energy_eV_per_atom = -4.22412991
N_liquid_PBE = 6
SEM_lammps_liquid_PBE = 2.10375836e-03 eV/atom
SEM_PBE_liquid = 2.46556361e-03 eV/atom
DH_LMP_raw_PBE = -0.00042872 eV/atom
DH_LMP_PBE = -0.00042872 eV/atom
DH_PBE = -0.00135376 eV/atom
STD_DH_LMP_PBE = 3.07621424e-03 eV/atom
STD_DH_PBE = 3.24569223e-03 eV/atom
COV_DH_PBE_LMP = 9.10969800e-06 (eV/atom)^2
DH_raw_PBE = -0.00135376 eV/atom
MT_PBE = 1628.35065365 K
STD_PBE = 8278.05641779 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 3
MT_LMP = 515.6824197398145
STD_LMP = 26.460209545618167
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -4.27010313
R2SCAN_energy_eV_per_atom = -7.45021361
N_solid_R2SCAN = 2
SEM_lammps_solid_R2SCAN = 5.10479167e-03 eV/atom
SEM_R2SCAN_solid = 1.13383477e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -4.27276208
R2SCAN_energy_eV_per_atom = -7.44669578
N_liquid_R2SCAN = 1
SEM_lammps_liquid_R2SCAN = N/A
SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = -0.00265896 eV/atom
DH_LMP_R2SCAN = -0.00265896 eV/atom
DH_R2SCAN = 0.00351783 eV/atom
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
DH_raw_R2SCAN = 0.00351783 eV/atom
MT_R2SCAN = -682.25338885 K
STD_R2SCAN = N/A
=== DFT corrections end ===
Completed!
==============================
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 704.639970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 1464.663520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 1872.574690
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 2 | 2 | 4
625 | 0 | 4 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 407.84 K
Uncertainty = 150.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 408.18837266577475 150.40170999001154
500 2 2 4
625 0 4 4
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 1 MD duplicate(s) at 300.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
300, 300, 1
Adaptive temp step = 100
300
Start running job (temp, id) 300 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -545.829820
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 1 | 0 | 1
500 | 2 | 2 | 4
625 | 0 | 4 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 455.53 K
Uncertainty = 100.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 455.45103190835715 100.59237479372372
300 1 0 1
500 2 2 4
625 0 4 4
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
300, 300, 4
Adaptive temp step = 100
300
Start running job (temp, id) 300 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -1965.900091
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 300 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -472.345296
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 300 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -1954.770506
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 2 | 2 | 4
625 | 0 | 4 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 488.08 K
Uncertainty = 44.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 488.20685918100207 44.781816412935086
300 4 0 4
500 2 2 4
625 0 4 4
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 488.20685918100207 44.781816412935086
possibilities:
current fit
0 488.20685918100207 44.781816412935086
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 562.50000000000000 K
next job: 8 MD duplicate(s) at 500.00000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
562, 562, 4
Adaptive temp step = 100
562
Start running job (temp, id) 562 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 3034.909650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 562 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 4370.166910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 562 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 3510.703110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 562 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 3938.331610
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 8
Adaptive temp step = 100
500
Start running job (temp, id) 500 1400 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1710.502230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1500 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2414.807650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1600 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2551.501330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1700 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2086.303330
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 4 | 4 | 8
562 | 1 | 3 | 4
625 | 0 | 4 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 488.00 K
Uncertainty = 40.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 488.00399198648961 40.583224889311637
300 4 0 4
500 4 4 8
562 1 3 4
625 0 4 4
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 488.00399198648961 40.583224889311637
possibilities:
current fit
1 487.95868685254129 40.625075654649443
possibilities:
300.00000000000000 8 0 8
1 493.66855374232455 33.671648041917429
500.00000000000000 8 8 16
1 491.90233946224873 32.774589828390283
500.00000000000000 10 6 16
1 515.65908684406361 26.536071084017269
562.00000000000000 2 6 8
1 486.23652062202149 40.600712400629121
562.00000000000000 2 6 8
1 486.38558538446233 40.492814475877537
625.00000000000000 0 8 8
1 487.73201427616289 34.614995011334891
625.00000000000000 1 7 8
1 485.45236937733347 46.170125628621385
750.00000000000000 0 2 2
1 488.25175753290483 38.974009024682097
750.00000000000000 0 2 2
1 487.97634668467197 39.193150278252958
1000.0000000000000 0 2 2
1 488.26091711750456 39.446947079284662
1000.0000000000000 0 2 2
1 488.33738635935924 39.543877465851168
1500.0000000000000 0 2 2
1 488.26450548969018 40.020774214352805
1500.0000000000000 0 2 2
1 488.34626804685382 39.684437055397275
2000.0000000000000 0 2 2
1 488.46955709201944 39.900682637716287
400.00000000000000 3 1 4
1 478.92630033844779 40.359084021393393
531.00000000000000 1 3 4
1 482.93496036553734 38.518570612856124
593.50000000000000 0 4 4
1 485.83713172027370 34.788234907503252
687.50000000000000 0 4 4
1 488.71756580042660 35.276966127488244
875.00000000000000 0 4 4
1 489.45406668041505 36.338716924143341
1250.0000000000000 0 4 4
1 489.10228852616785 37.637524987973528
1750.0000000000000 0 4 4
1 489.02061285446189 38.041261505520794
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 562.00000000000000 K
next job: 4 MD duplicate(s) at 562.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 16 MD duplicate(s) at 500.00000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
562, 562, 4
Adaptive temp step = 100
562
562, 562, 4
Adaptive temp step = 100
562
625, 625, 4
Adaptive temp step = 100
625
500, 500, 16
Adaptive temp step = 100
500
Start running job (temp, id) 500 1800 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2024.977500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1900 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 3162.435650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 2000 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 970.002390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 2100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2476.644520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 2200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1109.881838
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 2300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 3011.299520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 2400 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2872.901780
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 2500 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2222.523670
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.out
Collected 32 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 10 | 6 | 16
562 | 1 | 3 | 4
625 | 0 | 4 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 515.68 K
Uncertainty = 26.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 515.58157282666468 26.600715456779078
300 4 0 4
500 10 6 16
562 1 3 4
625 0 4 4
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 515.58157282666468 26.600715456779078
possibilities:
current fit
1 515.70303563353309 26.413539692309154
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 -4.193785 0.129706 1007.648440 28.537192 2895.533925 -0.00000075 down 4.860e-05 P1 (1)
1500/1 -4.134779 0.192844 1498.146730 30.129130 6396.552796 -0.00000245 down 1.130e-04 P1 (1)
2000/1 -4.091320 0.257427 1999.873760 30.193913 9864.329158 -0.00000565 down 1.650e-04 P1 (1)
300/1 -4.280829 0.038661 300.345158 25.671031 -2062.825579 -0.00000081 down 1.600e-06 P1 (1)
300/2 -4.280155 0.039029 303.202945 24.858516 -1138.903032 -0.00000088 down 2.100e-06 P1 (1)
300/3 -4.271004 0.038384 298.197262 25.655927 -282.311925 -0.00000034 down 1.830e-06 P1 (1)
300/4 -4.274994 0.038169 296.526905 26.273108 -187.466194 -0.00000041 down 7.200e-07 P1 (1)
500/1 -4.275790 0.063985 497.081084 26.089176 268.820357 -0.00000093 down 8.760e-08 P1 (1)
500/10 -4.263011 0.064360 499.994550 26.813132 856.014403 -0.00000012 down 5.760e-07 P1 (1)
500/11 -4.276512 0.064839 503.712669 25.991151 239.519932 -0.00000036 down 1.050e-06 P1 (1)
500/12 -4.270098 0.064477 500.901716 27.050499 914.874119 -0.00000160 down 9.060e-07 P1 (1)
500/13 -4.280881 0.064961 504.662036 26.805523 96.825057 -0.00000142 down 1.420e-06 P1 (1)
500/14 -4.268026 0.064138 498.266157 26.856313 669.291663 -0.00000079 down 7.920e-06 P1 (1)
500/15 -4.268720 0.064840 503.723337 26.117718 552.451699 -0.00000213 down 7.560e-06 P1 (1)
500/16 -4.267042 0.063890 496.344371 25.856591 1083.235335 -0.00000062 down 3.980e-07 P1 (1)
500/2 -4.272990 0.064825 503.607809 26.757935 56.003462 -0.00000190 down 4.500e-06 P1 (1)
500/3 -4.265382 0.064861 503.882208 26.292851 945.588057 -0.00000180 down 5.440e-07 P1 (1)
500/4 -4.267194 0.064454 500.725628 26.560519 1078.282651 -0.00000042 down 2.070e-05 P1 (1)
500/5 -4.267871 0.064367 500.045166 26.481209 -83.871950 -0.00000066 down 1.940e-06 P1 (1)
500/6 -4.258264 0.064204 498.785371 25.908139 343.553309 0.00000032 up 6.470e-08 P1 (1)
500/7 -4.263699 0.065048 505.335956 25.695504 1392.101447 -0.00000059 down 1.220e-05 P1 (1)
500/8 -4.274404 0.065389 507.985971 26.976036 1716.154815 -0.00000246 down 2.430e-05 P1 (1)
500/9 -4.267262 0.063842 495.973222 26.487544 445.059714 -0.00000050 down 6.380e-07 P1 (1)
562/1 -4.257035 0.072087 560.023166 26.836412 526.807739 -0.00000048 down 1.820e-05 P1 (1)
562/2 -4.254905 0.073236 568.945687 26.877211 1539.182623 0.00000005 up 5.750e-08 P1 (1)
562/3 -4.266218 0.072160 560.592469 26.613400 570.896712 -0.00000067 down 7.950e-06 P1 (1)
562/4 -4.260080 0.072069 559.885923 26.973924 730.198911 -0.00000088 down 9.280e-06 P1 (1)
625/1 -4.251202 0.081128 630.256858 26.673495 593.604563 -0.00000105 down 7.310e-06 P1 (1)
625/2 -4.252096 0.080561 625.853579 26.921824 1706.290383 0.00000069 up 1.970e-05 P1 (1)
625/3 -4.260150 0.081052 629.672052 26.745351 1347.601193 -0.00000108 down 9.490e-06 P1 (1)
625/4 -4.256564 0.080303 623.850472 26.717485 1038.563886 -0.00000173 down 4.850e-06 P1 (1)
750/1 -4.245794 0.094795 736.434657 27.654085 4412.886710 0.00000019 up 1.700e-05 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.out
Collected 32 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 10 | 6 | 16
562 | 1 | 3 | 4
625 | 0 | 4 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 515.68 K
Uncertainty = 26.46 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/cost_table.out
Collected 74 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 32
Total log files (incl. subruns) = 74
Total wall time = 3:08:33
Total seconds = 11313
Total GPU hours = 3.14
====================================
Ca4 Cl8 O8 1.0 3.3807459999999998 -8.6683749999999993 0.0000000000000000 3.3807459999999998 8.6683749999999993 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.8863409999999998 Ca Cl O 4 8 8 direct 0.7500000000000000 0.2500000000000000 0.7500000000000000 Ca 0.2500000000000000 0.7500000000000000 0.7500000000000000 Ca 0.7500000000000000 0.2500000000000000 0.2500000000000000 Ca 0.2500000000000000 0.7500000000000000 0.2500000000000000 Ca 0.1066440000000000 0.2878870000000000 0.1535880000000000 Cl 0.8933560000000000 0.7121130000000000 0.1535880000000000 Cl 0.7121130000000000 0.8933560000000000 0.8464120000000001 Cl 0.3933560000000000 0.2121130000000000 0.3464120000000000 Cl 0.2878870000000000 0.1066440000000000 0.8464120000000001 Cl 0.6066440000000000 0.7878870000000000 0.3464120000000000 Cl 0.7878870000000000 0.6066440000000000 0.6535879999999999 Cl 0.2121130000000000 0.3933560000000000 0.6535879999999999 Cl 0.0630450000000000 0.4288290000000000 0.0799060000000000 O 0.9369550000000000 0.5711710000000000 0.0799060000000000 O 0.5711710000000000 0.9369550000000000 0.9200940000000000 O 0.4369550000000000 0.0711710000000000 0.4200940000000000 O 0.4288290000000000 0.0630450000000000 0.9200940000000000 O 0.5630450000000000 0.9288290000000000 0.4200940000000000 O 0.9288290000000000 0.5630450000000000 0.5799060000000000 O 0.0711710000000000 0.4369550000000000 0.5799060000000000 O
No output files have been received yet.