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 12.222068000000000
4.7563219999999999 10.474530000000000 0.0000000000000000
-9.5126439999999999 5.2372649999999998 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.222 11.504 10.859 85.587 90.000 90.000
In UNIT-cell, number of atoms: 8 4 total: 12
Inverse Matrix is:
0.0000000000000000 4.2049297755702826E-002 -8.4098595511405652E-002
-0.0000000000000000 7.6375741918730491E-002 3.8187870959365246E-002
8.1819214227903170E-002 -0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 80 40 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps
['W', 'C']
elements: ['W', 'C']
counts: [80, 40]
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 = -15068.287440
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 21663.816970
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 3434.292472
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 29889.896000
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -48792.497400
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -11223.229920
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 29888.892000
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 9632.902383
New scale = 1.0025
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 62152.418000
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = 3631.308860
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0125
==============================
Iteration 1
Current scale = 1.0125
Pressure = 45981.983190
New scale = 1.0225
==============================
Iteration 2
Current scale = 1.0225
Pressure = -21774.766610
Step reduced to 0.005
New scale = 1.0175
==============================
Iteration 3
Current scale = 1.0175
Pressure = 13129.107930
Step reduced to 0.0025
New scale = 1.02
==============================
Iteration 4
Current scale = 1.02
Pressure = 2375.332700
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/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 = 6633.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6619.0371589082260
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: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 46147.951670
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -2935.442990
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10810.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10792.554889555484
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 16238.544750
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -27104.462645
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -2863.162330
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10883.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10871.220567606886
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -5357.911020
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 29284.731490
Step reduced to 0.0025
New scale = 1.0175
==============================
Iteration 3
Current scale = 1.0175
Pressure = 15029.017310
New scale = 1.02
==============================
Iteration 4
Current scale = 1.02
Pressure = -8881.865370
Step reduced to 0.00125
New scale = 1.01875
==============================
Iteration 5
Current scale = 1.01875
Pressure = -3198.600167
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.01875
==============================
Iteration 1
Current scale = 1.01875
Pressure = 5080.056032
New scale = 1.02875
==============================
Iteration 2
Current scale = 1.02875
Pressure = -46249.599200
Step reduced to 0.005
New scale = 1.0237500000000002
==============================
Iteration 3
Current scale = 1.0237500000000002
Pressure = -24559.022960
New scale = 1.0187500000000003
==============================
Iteration 4
Current scale = 1.0187500000000003
Pressure = 6462.715580
Step reduced to 0.0025
New scale = 1.0212500000000002
==============================
Iteration 5
Current scale = 1.0212500000000002
Pressure = -13683.862220
Step reduced to 0.00125
New scale = 1.0200000000000002
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -582.029531
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 1816.838260
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -10163.319756
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 19138.934400
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = 15994.187040
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = -8510.534340
Step reduced to 0.00125
New scale = 1.0237500000000002
==============================
Iteration 5
Current scale = 1.0237500000000002
Pressure = 5350.526121
Step reduced to 0.000625
New scale = 1.0243750000000003
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 2551.2596915990857
STD_LMP = 102.63206670808123
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -11.28703398
PBE_energy_eV_per_atom = -11.32025156
N_solid_PBE = 11
SEM_lammps_solid_PBE = 1.35769081e-02 eV/atom
SEM_PBE_solid = 1.54274035e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -11.10678117
PBE_energy_eV_per_atom = -11.14891697
N_liquid_PBE = 5
SEM_lammps_liquid_PBE = 1.71736707e-02 eV/atom
SEM_PBE_liquid = 1.51133263e-02 eV/atom
DH_LMP_raw_PBE = 0.18025281 eV/atom
DH_LMP_PBE = 0.06852823 eV/atom
DH_PBE = 0.05961001 eV/atom
STD_DH_LMP_PBE = 2.18921767e-02 eV/atom
STD_DH_PBE = 2.15966990e-02 eV/atom
COV_DH_PBE_LMP = 4.60126211e-04 (eV/atom)^2
Cp_solid_PBE = 2.29496354e-04 eV/atom/K
Cp_liquid_PBE = 4.10592361e-04 eV/atom/K
Cp_avg_PBE = 3.20044358e-04 eV/atom/K
DeltaT_PBE = 349.09 K
DH_raw_PBE = 0.17133458 eV/atom
MT_PBE = 2219.24018285 K
STD_PBE = 218.09426694 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 16
MT_LMP = 2551.2596915990857
STD_LMP = 102.63206670808123
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -11.28703398
R2SCAN_energy_eV_per_atom = -37.12092362
N_solid_R2SCAN = 11
SEM_lammps_solid_R2SCAN = 1.35769081e-02 eV/atom
SEM_R2SCAN_solid = 1.52517238e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -11.10678117
R2SCAN_energy_eV_per_atom = -36.94494986
N_liquid_R2SCAN = 5
SEM_lammps_liquid_R2SCAN = 1.71736707e-02 eV/atom
SEM_R2SCAN_liquid = 1.51888727e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.18025281 eV/atom
DH_LMP_R2SCAN = 0.06852823 eV/atom
DH_R2SCAN = 0.06424919 eV/atom
STD_DH_LMP_R2SCAN = 2.18921767e-02 eV/atom
STD_DH_R2SCAN = 2.15247981e-02 eV/atom
COV_DH_R2SCAN_LMP = 4.63145102e-04 (eV/atom)^2
Cp_solid_R2SCAN = 2.29496354e-04 eV/atom/K
Cp_liquid_R2SCAN = 4.10592361e-04 eV/atom/K
Cp_avg_R2SCAN = 3.20044358e-04 eV/atom/K
DeltaT_R2SCAN = 349.09 K
DH_raw_R2SCAN = 0.17597376 eV/atom
MT_R2SCAN = 2391.95360176 K
STD_R2SCAN = 177.88301813 K
=== DFT corrections end ===
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0243750000000003
==============================
Iteration 1
Current scale = 1.0243750000000003
Pressure = 6246.610854
New scale = 1.0343750000000003
==============================
Iteration 2
Current scale = 1.0343750000000003
Pressure = -55030.754000
Step reduced to 0.005
New scale = 1.0293750000000004
==============================
Iteration 3
Current scale = 1.0293750000000004
Pressure = -21768.943960
New scale = 1.0243750000000005
==============================
Iteration 4
Current scale = 1.0243750000000005
Pressure = 34.715040
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 2 | 2 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2405.01 K
Uncertainty = 9712.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2405.0110374152005 9728.5229059163739
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -13278.361006
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 24173.911300
Step reduced to 0.0025
New scale = 1.0275
==============================
Iteration 3
Current scale = 1.0275
Pressure = 723.207900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 4324.668170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 3912.566402
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.out
Collected 15olders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 2 | 2 | 4
2800 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2497.61 K
Uncertainty = 10038.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2497.6108237000003 10091.353169479504
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 1 3 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 1 MD duplicate(s) at 3200.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 21064.326390
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -20780.113241
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = -8479.341628
New scale = 1.0275000000000003
==============================
Iteration 4
Current scale = 1.0275000000000003
Pressure = 17662.708590
Step reduced to 0.0025
New scale = 1.0300000000000002
==============================
Iteration 5
Current scale = 1.0300000000000002
Pressure = 19952.298200
New scale = 1.0325000000000002
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 2 | 2 | 4
2800 | 1 | 3 | 4
3200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2484.75 K
Uncertainty = 11808.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2484.7489525731999 11812.727693675459
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 1 3 4
3200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -890.596670
Converged!
Now running full trajectoCompleted!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -1804.908570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 4352.541870
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 2 | 2 | 4
2800 | 1 | 3 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2482.56 K
Uncertainty = 203.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2481.2832597749857 203.23926585670424
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 1 3 4
3200 0 4 4
current fit
1 2481.2832597749857 203.23926585670424
possibilities:
current fit
1 2481.3853220768142 201.84399532662127
possibilities:
500.00000000000000 2 0 2
1 2478.9974362777243 203.15766019619895
1000.0000000000000 2 0 2
1 2481.4005237035308 199.32728061730000
1000.0000000000000 2 0 2
1 2481.3435934507843 200.55127894545200
1500.0000000000000 2 0 2
1 2482.3233018446731 190.31066225663304
1500.0000000000000 2 0 2
1 2481.7190434951485 191.38055778882227
2000.0000000000000 8 0 8
1 2507.6762044313277 150.99503691687940
2000.0000000000000 6 2 8
1 2319.2948205398998 10614.834477815972
2400.0000000000000 4 4 8
1 2456.0673760802897 181.89898701559724
2400.0000000000000 5 3 8
1 2538.1399445074494 181.75925146434756
2800.0000000000000 2 6 8
1 2471.0846806321006 176.13744317010978
2800.0000000000000 2 6 8
1 2470.1320767979178 175.55731801252568
3200.0000000000000 0 8 8
1 2446.3953476859842 146.08201965100292
750.00000000000000 4 0 4
1 2480.3866143107675 199.43660178620084
1250.0000000000000 4 0 4
2481.5248461337951 185.34747050422212
1750.0000000000000 4 0 4
1 2491.1261456409106 163.27397787867696
2200.0000000000000 3 1 4
1 2483.9327391652400 193.76924202795479
2600.0000000000000 1 3 4
1 2431.4566756735753 158.78909794176826
3000.0000000000000 0 4 4
1 2435.3243402055855 142.09629560286723
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3000, 3000, 4
Adaptive temp step = 100
3000
Start running job (temp, id) 3000 1000 ...
Using closest available scale or default: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -19191.094450
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 11364.053250
Step reduced to 0.0025
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -2438.492530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1100 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 963.558329
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -8148.505979
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 29324.223800
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 10540.706900
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = -3221.257870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 10878.181910
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -40310.262560
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -15417.485220
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = 3546.258690
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 2 | 2 | 4
2800 | 1 | 3 | 4
3000 | 0 | 4 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2435.21 K
Uncertainty = 142.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2435.7290675925060 142.15132550372755
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 1 3 4
3000 0 4 4
3200 0 4 4
current fit
1 2435.7290675925060 142.15132550372755
possibilities:
current fit
1 2434.9379854045055 141.90310185869214
possibilities:
500.00000000000000 2 0 2
1 2434.8887356149407 141.99192229085801
1000.0000000000000 2 0 2
1 2436.1460625477125 141.61638349507047
1000.0000000000000 2 0 2
1 2436.1652913118701 141.97498353683250
1500.0000000000000 2 0 2
1 2436.9095489339943 139.19493519800250
1500.0000000000000 2 0 2
1 2437.0991831050201 139.69284571908594
2000.0000000000000 8 0 8
1 2467.8959279759206 117.41765797752642
2000.0000000000000 6 2 8
1 2272.3734014993661 182.48398255267034
2400.0000000000000 4 4 8
1 2418.6262189622798 121.19303891836233
2400.0000000000000 5 3 8
1 2486.2603121423695 112.15596111048788
2800.0000000000000 2 6 8
1 2447.9402778807644 144.52233801987938
2800.0000000000000 2 6 8
1 2447.6549276655819 144.01477148644159
3000.0000000000000 0 8 8
1 2423.8872306639109 128.09459622247965
3000.0000000000000 1 7 8
1 2453.0124780626757 160.99601203178710
3200.0000000000000 0 8 8
1 2431.0228885329889 130.88530222314259
750.00000000000000 4 0 4
1 2435.1612396266823 142.23174658774883
1250.0000000000000 4 0 4
1 2437.6249285511758 138.49223285478308
1750.0000000000000 4 0 4
1 2449.2658882107548 127.83210873859744
2200.0000000000000 3 1 4
1 2424.5548206444591 122.07956201908308
2600.0000000000000 1 3 4
1 2418.2036082241607 129.05117516201761
2900.0000000000000 0 4 4
1 2416.7568244580139 126.69050490655364
3100.0000000000000 0 4 4
1 2427.5324329484074 130.37883616306573
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
0
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3000, 3000, 4
Adaptive temp step = 100
3000
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0243750000000005
==============================
Iteration 1
Current scale = 1.024375000000000Pressure = 737.772130
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0243750000000005
==============================
Iteration 1
Current scale = 1.0243750000000005
Pressure = 507.190172
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0243750000000005
==============================
Iteration 1
Current scale = 1.0243750000000005
Pressure = 1383.183060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0243750000000005
==============================
Iteration 1
Current scale = 1.0243750000000005
Pressure = 9379.770575
New scale = 1.0343750000000005
==============================
Iteration 2
Current scale = 1.0343750000000005
Pressure = -51448.096700
Step reduced to 0.005
New scale = 1.0293750000000006
==============================
Iteration 3
Current scale = 1.0293750000000006
Pressure = -31449.996860
New scale = 1.0243750000000007
==============================
Iteration 4
Current scale = 1.0243750000000007
Pressure = -3404.373288
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 6 | 2 | 8
2800 | 1 | 3 | 4
3000 | 0 | 4 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2552.07 K
Uncertainty = 103.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2552.2396310580962 103.07935243742121
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 6 2 8
2800 1 3 4
3000 0 4 4
3200 0 4 4
current fit
1 2552.2396310580962 103.07935243742121
possibilities:
current fit
1 2551.2381882497989 102.67486657716113
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 -11.581718 0.128354 997.142298 12.940400 3006.069390 0.00000004 up 2.190e-08 P1 (1)
1500/1 -11.461330 0.190739 1481.797890 13.152385 -6297.465526 -0.00000707 down 1.590e-08 P1 (1)
2000/1 -11.398448 0.257907 2003.604155 13.137336 28708.611900 -0.00001608 down 6.680e-08 P1 (1)
2000/2 -11.394976 0.258391 2007.363505 13.201719 16151.973050 -0.00002322 down 6.180e-08 P1 (1)
2000/3 -11.285990 0.259198 2013.630775 13.377952 17755.670585 -0.00001065 down 1.470e-07 P1 (1)
2000/4 -11.378237 0.253447 1968.952985 13.184415 24386.533500 -0.00001773 down 3.870e-09 P1 (1)
2400/1 -11.191280 0.308801 2398.986630 13.612600 4721.273681 -0.00000952 down 3.530e-06 P1 (1)
2400/2 -11.214955 0.317309 2465.078755 13.654415 -9759.426583 -0.00002446 down 3.040e-06 P1 (1)
2400/3 -11.282503 0.310925 2415.482840 13.437153 9561.424155 -0.00002758 down 7.680e-07 P1 (1)
2400/4 -11.172862 0.308608 2397.487990 13.669374 6235.171084 -0.00001202 down 1.220e-06 P1 (1)
2400/5 -11.280454 0.313345 2434.287290 13.433176 9122.248500 -0.00002675 down 9.940e-07 P1 (1)
2400/6 -11.265528 0.316196 2456.433460 13.522249 -4412.321205 -0.00002420 down 1.320e-07 P1 (1)
2400/7 -11.264195 0.310792 2414.449090 13.489741 8667.889985 -0.00002574 down 1.060e-06 P1 (1)
2400/8 -11.261649 0.311134 2417.109855 13.489471 8516.172300 -0.00002466 down 6.270e-07 P1 (1)
2800/1 -11.029740 0.367913 2858.210550 13.919703 9040.661399 -0.00000568 down 6.120e-06 P1 (1)
2800/2 -11.157112 0.367595 2855.736985 13.818946 -20585.635245 -0.00002781 down 3.290e-07 P1 (1)
2800/3 -11.050804 0.358366 2784.037980 13.931630 -2327.770210 -0.00000272 down 7.830e-06 P1 (1)
2800/4 -11.038517 0.360677 2801.996020 13.943587 518.608941 -0.00000026 down 1.160e-05 P1 (1)
3000/1 -10.972508 0.386677 3003.982225 14.026398 9870.875115 -0.00000131 down 6.030e-06 P1 (1)
3000/2 -10.991639 0.384032 2983.433945 14.008886 4286.134540 -0.00000484 down 1.510e-05 P1 (1)
3000/3 -10.908960 0.384126 2984.160175 14.150760 5538.942313 0.00000764 up 1.820e-05 P1 (1)
3000/4 -10.889002 0.387387 3009.492755 14.217874 76.907724 0.00000667 up 1.350e-05 P1 (1)
3200/1 -10.839946 0.411056 3193.375410 14.342726 8797.845475 0.00001356 up 2.070e-05 P1 (1)
3200/2 -10.765109 0.411772 3198.939100 14.369450 10814.384410 0.00002559 up 2.110e-05 P1 (1)
3200/3 -10.727841 0.401324 3117.770685 14.466150 10802.000238 0.00002726 up 2.890e-05 P1 (1)
3200/4 -10.813277 0.405219 3148.029600 14.375755 1493.151698 0.00001706 up 2.090e-05 P1 (1)
500/1 -11.653904 0.064412 500.395234 12.809929 1398.723103 0.00000002 up 3.860e-09 P2/c (13)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 6 | 2 | 8
2800 | 1 | 3 | 4
3000 | 0 | 4 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2551.26 K
Uncertainty = 102.63 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/cost_table.out
Collected 99 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 27
Total log files (incl. subruns) = 99
Total wall time = 3:22:44
Total seconds = 12164
Total GPU hours = 3.38
====================================
W8 C4 1.0 4.7563219999999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.2372649999999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.1110340000000001 W C 8 4 direct 0.2448050000000000 0.0811870000000000 0.8764200000000000 W 0.7448050000000001 0.9188130000000000 0.6235800000000000 W 0.2551950000000000 0.5811870000000000 0.6235800000000000 W 0.7551949999999999 0.4188130000000000 0.8764200000000000 W 0.2448050000000000 0.5811870000000000 0.1235800000000000 W 0.7448050000000001 0.4188130000000000 0.3764200000000000 W 0.2551950000000000 0.0811870000000000 0.3764200000000000 W 0.7551949999999999 0.9188130000000000 0.1235800000000000 W 0.5000000000000000 0.7500000000000000 0.8782500000000000 C 0.0000000000000000 0.2500000000000000 0.6217500000000000 C 0.5000000000000000 0.2500000000000000 0.1217500000000000 C 0.0000000000000000 0.7500000000000000 0.3782500000000000 C
No output files have been received yet.