Melting Temperature Fit
Download MPFit Figure
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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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
-4.6613431199999988 6.5921378399999995 8.0736866999999997
8.5457972499999997 -2.1973792799999998 6.7280707199999998
5.4382361899999996 8.7895171199999993 -4.0368459000000003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.418 11.096 11.096 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
-3.5755052296674750E-002 6.9406904485993376E-002 4.4168015344004406E-002
5.0565300826849069E-002 -1.7846573712110507E-002 7.1386273804124600E-002
6.1929576732275234E-002 5.4643744175536968E-002 -3.2786246505322185E-002
In SUPER-cell, number of atoms: 102 total: 102
POSCAR_STRCT atoms = 102
Accepted radius = 11 with 102 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps
['Rh']
elements: ['Rh']
counts: [102]
solid atom IDs: 1:102
liquid atom IDs: 103:204
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 = -20293.289100
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 9155.072030
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -5753.944110
Step reduced to 0.00125
New scale = 0.99625
==============================
Iteration 4
Current scale = 0.99625
Pressure = 1653.499677
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.99625
==============================
Iteration 1
Current scale = 0.99625
Pressure = 35006.212600
New scale = 1.0062499999999999
==============================
Iteration 2
Current scale = 1.0062499999999999
Pressure = -27323.931300
Step reduced to 0.005
New scale = 1.00125
==============================
Iteration 3
Current scale = 1.00125
Pressure = 2320.139940
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00125
==============================
Iteration 1
Current scale = 1.00125
Pressure = 95126.176000
New scale = 1.01125
==============================
Iteration 2
Current scale = 1.01125
Pressure = 33652.197800
New scale = 1.02125
==============================
Iteration 3
Current scale = 1.02125
Pressure = -11744.204380
Step reduced to 0.005
New scale = 1.01625
==============================
Iteration 4
Current scale = 1.01625
Pressure = 10745.966964
Step reduced to 0.0025
New scale = 1.01875
==============================
Iteration 5
Current scale = 1.01875
Pressure = -579.878158
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.01875
==============================
Iteration 1
Current scale = 1.01875
Pressure = 33267.393400
New scale = 1.02875
==============================
Iteration 2
Current scale = 1.02875
Pressure = -10895.254322
Step reduced to 0.005
New scale = 1.0237500000000002
==============================
Iteration 3
Current scale = 1.0237500000000002
Pressure = 8446.728210
Step reduced to 0.0025
New scale = 1.02625
==============================
Iteration 4
Current scale = 1.02625
Pressure = -291.349152
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/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 = 6613.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6607.8552543873911
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: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 56014.630500
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = 21272.072800
New scale = 1.0462500000000001
==============================
Iteration 3
Current scale = 1.0462500000000001
Pressure = -6974.697490
Step reduced to 0.005
New scale = 1.0412500000000002
==============================
Iteration 4
Current scale = 1.0412500000000002
Pressure = 2974.478347
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/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 = 10818.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10797.747200249725
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: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 27675.180035
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = -12842.985061
Step reduced to 0.005
New scale = 1.0312500000000002
==============================
Iteration 3
Current scale = 1.0312500000000002
Pressure = 1634.794190
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/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 = 10890.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10843.457144291349
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: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 5686.546290
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = -31579.751840
Step reduced to 0.005
New scale = 1.0312500000000002
==============================
Iteration 3
Current scale = 1.0312500000000002
Pressure = -10979.810328
New scale = 1.0262500000000003
==============================
Iteration 4
Current scale = 1.0262500000000003
Pressure = 4777.905201
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 3788.118250
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 6461.809500
New scale = 1.0362500000000003
==============================
Iteration 2
Current scale = 1.0362500000000003
Pressure = -32009.864600
Step reduced to 0.005
New scale = 1.0312500000000004
==============================
Iteration 3
Current scale = 1.0312500000000004
Pressure = -15775.849570
New scale = 1.0262500000000006
==============================
Iteration 4
Current scale = 1.0262500000000006
Pressure = 7703.207130
Step reduced to 0.0025
New scale = 1.0287500000000005
==============================
Iteration 5
Current scale = 1.0287500000000005
Pressure = -4377.414160
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: 1.0312500000000002
==============================
Iteration 1
Current scale = 1.0312500000000002
Pressure = 6037.917836
New scale = 1.0412500000000002
==============================
Iteration 2
Current scale = 1.0412500000000002
Pressure = -27593.054890
Step reduced to 0.005
New scale = 1.0362500000000003
==============================
Iteration 3
Current scale = 1.0362500000000003
Pressure = -8553.192930
New scale = 1.0312500000000004
==============================
Iteration 4
Current scale = 1.0312500000000004
Pressure = 5096.707308
Step reduced to 0.0025
New scale = 1.0337500000000004
==============================
Iteration 5
Current scale = 1.0337500000000004
Pressure = -177.759850
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1977.1739399517808
STD_LMP = 58.14663933281517
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.04686392
PBE_energy_eV_per_atom = -7.01631293
N_solid_PBE = 5
SEM_lammps_solid_PBE = 8.40295793e-03 eV/atom
SEM_PBE_solid = 9.33088243e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.77391193
PBE_energy_eV_per_atom = -6.73614231
N_liquid_PBE = 3
SEM_lammps_liquid_PBE = 2.19972080e-03 eV/atom
SEM_PBE_liquid = 2.78735692e-03 eV/atom
DH_LMP_raw_PBE = 0.27295199 eV/atom
DH_LMP_PBE = 0.26131699 eV/atom
DH_PBE = 0.26853562 eV/atom
STD_DH_LMP_PBE = 8.68610808e-03 eV/atom
STD_DH_PBE = 9.73831225e-03 eV/atom
COV_DH_PBE_LMP = 7.49773221e-05 (eV/atom)^2
Cp_solid_PBE = 3.06349020e-04 eV/atom/K
Cp_liquid_PBE = 3.91750980e-04 eV/atom/K
Cp_avg_PBE = 3.49050000e-04 eV/atom/K
DeltaT_PBE = 33.33 K
DH_raw_PBE = 0.28017062 eV/atom
MT_PBE = 2031.79141161 K
STD_PBE = 68.84000622 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 1977.1739399517808
STD_LMP = 58.14663933281517
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.04686392
R2SCAN_energy_eV_per_atom = -23.87045984
N_solid_R2SCAN = 5
SEM_lammps_solid_R2SCAN = 8.40295793e-03 eV/atom
SEM_R2SCAN_solid = 1.03048485e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -6.77391193
R2SCAN_energy_eV_per_atom = -23.58221090
N_liquid_R2SCAN = 3
SEM_lammps_liquid_R2SCAN = 2.19972080e-03 eV/atom
SEM_R2SCAN_liquid = 5.94376291e-04 eV/atom
DH_LMP_raw_R2SCAN = 0.27295199 eV/atom
DH_LMP_R2SCAN = 0.26131699 eV/atom
DH_R2SCAN = 0.27661395 eV/atom
STD_DH_LMP_R2SCAN = 8.68610808e-03 eV/atom
STD_DH_R2SCAN = 1.03219759e-02 eV/atom
COV_DH_R2SCAN_LMP = 8.61935157e-05 (eV/atom)^2
Cp_solid_R2SCAN = 3.06349020e-04 eV/atom/K
Cp_liquid_R2SCAN = 3.91750980e-04 eV/atom/K
Cp_avg_R2SCAN = 3.49050000e-04 eV/atom/K
DeltaT_R2SCAN = 33.33 K
DH_raw_R2SCAN = 0.28824895 eV/atom
MT_R2SCAN = 2092.91359257 K
STD_R2SCAN = 65.42994232 K
=== DFT corrections end ===
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = 3303.660680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = 2371.140849
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 2 | 2 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2000.93 K
Uncertainty = 577.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2000.9270960319998 578.96121940419471
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 2 2 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = -29482.376360
Step reduced to 0.005
New scale = 1.0237500000000006
==============================
Iteration 2
Current scale = 1.0237500000000006
Pressure = -8903.237959
New scale = 1.0187500000000007
==============================
Iteration 3
Current scale = 1.0187500000000007
Pressure = 13435.078810
Step reduced to 0.0025
New scale = 1.0212500000000007
==============================
Iteration 4
Current scale = 1.0212500000000007
Pressure = 965.534050
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = 9649.211740
New scale = 1.0387500000000005
==============================
Iteration 2
Current scale = 1.0387500000000005
Pressure = -27267.471250
Step reduced to 0.005
New scale = 1.0337500000000006
==============================
Iteration 3
Current scale = 1.0337500000000006
Pressure = -9717.410500
New scale = 1.0287500000000007
==============================
Iteration 4
Current scale = 1.0287500000000007
Pressure = 9220.803600
Step reduced to 0.0025
New scale = 1.0312500000000007
==============================
Iteration 5
Current scale = 1.0312500000000007
Pressure = -2580.603670
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 2 | 2 | 4
2200 | 0 | 1 | 1
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1959.44 K
Uncertainty = 150.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1958.7822914167714 152.12722028692360
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 2 2 4
2200 0 1 1
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = -9753.418470
Step reduced to 0.005
New scale = 1.0237500000000006
==============================
Iteration 2
Current scale = 1.0237500000000006
Pressure = 9566.163490
Step reduced to 0.0025
New scale = 1.0262500000000006
==============================
Iteration 3
Current scale = 1.0262500000000006
Pressure = 158.068520
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0312500000000007
==============================
Iteration 1
Current scale = 1.0312500000000007
Pressure = -500.554650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0312500000000007
==============================
Iteration 1
Current scale = 1.0312500000000007
Pressure = -1090.695080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0312500000000007
==============================
Iteration 1
Current scale = 1.0312500000000007
Pressure = 4601.273250
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 0 | 1 | 1
2000 | 2 | 2 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1840.30 K
Uncertainty = 182.07 K
==================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1840.5752050623607 181.07130307616586
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 2 2 4
2200 0 4 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0212500000000007
==============================
Iteration 1
Current scale = 1.0212500000000007
Pressure = 4910.764387
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0212500000000007
==============================
Iteration 1
Current scale = 1.0212500000000007
Pressure = 4361.298110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0212500000000007
==============================
Iteration 1
Current scale = 1.0212500000000007
Pressure = -1491.785600
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0262500000000006
==============================
Iteration 1
Current scale = 1.0262500000000006
Pressure = 3240.431964
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0262500000000006
==============================
Iteration 1
Current scale = 1.0262500000000006
Pressure = -2917.082160
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0262500000000006
==============================
Iteration 1
Current scale = 1.0262500000000006
Pressure = -11101.487580
Step reduced to 0.005
New scale = 1.0212500000000007
==============================
Iteration 2
Current scale = 1.0212500000000007
Pressure = 9825.288580
Step reduced to 0.0025
New scale = 1.0237500000000006
==============================
Iteration 3
Current scale = 1.0237500000000006
Pressure = -2588.988787
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 2 | 2 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1977.12 K
Uncertainty = 58.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1976.5645382133007 58.160506386121369
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
2000 2 2 4
2200 0 4 4
2400 0 4 4
2800 0 1 1
current fit
1 1976.5645382133007 58.160506386121369
possibilities:
current fit
1 1976.9640027342125 57.937012290805896
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ -----------
1000/1 -7.214071 0.129253 1004.873251 14.649697 -3720.283760 0.00000068 up 1.510e-08 Fm-3m (225)
1500/1 -7.128385 0.192363 1495.513515 14.954662 -8329.648262 0.00000172 up 8.790e-08 P1 (1)
1750/1 -7.086679 0.221770 1724.139260 14.986213 9496.445430 -0.00000203 down 5.500e-08 P1 (1)
1750/2 -7.100636 0.225491 1753.070580 14.839151 26797.309000 -0.00001086 down 2.270e-08 P1 (1)
1750/3 -7.098195 0.223504 1737.622335 14.846804 26476.931090 -0.00001123 down 6.160e-09
1750/4 -7.085177 0.219463 1706.202775 14.984760 11017.691167 -0.00000380 down 7.640e-08 P1 (1)
1875/1 -6.823545 0.236843 1841.321265 16.065162 1516.938620 0.00000540 up 1.640e-05 P1 (1)
1875/2 -7.074598 0.242080 1882.041400 14.894293 31178.009300 -0.00001724 down 6.010e-08 P1 (1)
1875/3 -7.006879 0.245790 1910.879780 15.524803 -27356.710895 -0.00002691 down 2.720e-07 P1 (1)
1875/4 -7.074874 0.243929 1896.411045 14.911499 29018.375200 -0.00001618 down 1.330e-08 P1 (1)
2000/1 -6.989398 0.261964 2036.627795 15.446187 -6100.496475 -0.00001961 down 1.140e-06 P1 (1)
2000/2 -6.763749 0.256264 1992.308230 16.467078 -10394.355758 0.00000598 up 3.690e-05 P1 (1)
2000/3 -6.997350 0.259763 2019.514955 15.452519 -12116.759630 -0.00002297 down 3.530e-08 P1 (1)
2000/4 -6.758428 0.257267 2000.106680 16.502988 -13228.805920 0.00000950 up 4.760e-05 P1 (1)
2200/1 -6.717316 0.283369 2203.035785 16.710465 -13643.946405 0.00000903 up 5.510e-05 P1 (1)
2200/2 -6.719094 0.283612 2204.927585 16.704314 -12259.876900 0.00000602 up 5.190e-05 P1 (1)
2200/3 -6.714988 0.283766 2206.124620 16.737397 -14316.701000 0.00000897 up 6.750e-05 P1 (1)
2200/4 -6.715013 0.282903 2199.412325 16.751662 -13753.297857 0.00001014 up 6.860e-05 P1 (1)
2400/1 -6.654431 0.307621 2391.585755 17.090498 -16887.614245 0.00001279 up 7.320e-05 P1 (1)
2400/2 -6.686079 0.312158 2426.858630 16.903032 -14531.271050 0.00000890 up 5.620e-05 P1 (1)
2400/3 -6.669099 0.307556 2391.074955 16.993928 -17930.159970 0.00000913 up 7.590e-05 P1 (1)
2400/4 -6.665204 0.309558 2406.638765 16.999518 -13872.551975 0.00001177 up 7.420e-05 P1 (1)
2800/1 -6.591324 0.359725 2796.661020 17.370272 -11723.540165 0.00001018 up 9.490e-05 P1 (1)
500/1 -7.281779 0.063974 497.358657 14.423739 1505.185407 -0.00000004 down 5.560e-09 Fm-3m (225)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 2 | 2 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1977.17 K
Uncertainty = 58.15 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/cost_table.out
Collected 87 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 87
Total wall time = 3:41:24
Total seconds = 13284
Total GPU hours = 3.69
====================================
Rh1 1.0 2.3306720699999999 0.0000000000000000 1.3456139400000000 0.7768910300000000 2.1973792799999998 1.3456139400000000 -0.0000000000000000 -0.0000000000000000 2.6912289000000000 Rh 1 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Rh
No output files have been received yet.