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)
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Generating solid with radius = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
-6.7584629999999999 -0.11857899999999955 11.702135999999999
6.7584629999999999 9.6869920000000000 5.8510679999999997
-6.7584629999999999 9.8055710000000005 -5.8510679999999997
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.514 13.181 13.269 85.056 97.678 83.021
In UNIT-cell, number of atoms: 4 4 8 total: 16
Inverse Matrix is:
-4.9320878627778730E-002 4.9320878627778730E-002 -4.9320878627778730E-002
0.0000000000000000 5.1301616929492533E-002 5.1301616929492533E-002
5.6969656365869162E-002 2.9004672973140598E-002 -2.7964983392728567E-002
In SUPER-cell, number of atoms: 36 36 72 total: 144
POSCAR_STRCT atoms = 144
Accepted radius = 14 with 144 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps
['Na', 'S', 'O']
elements: ['Na', 'S', 'O']
counts: [36, 36, 72]
solid atom IDs: 1:144
liquid atom IDs: 145:288
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 = 20722.851700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 14122.340120
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 7884.140610
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 4901.814460
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 14665.763800
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 8803.357620
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 2159.256340
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 8582.956400
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 9703.315420
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 8424.833590
New scale = 1.08
==============================
Iteration 4
Current scale = 1.08
Pressure = 6937.531130
New scale = 1.09
==============================
Iteration 5
Current scale = 1.09
Pressure = 2238.286950
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 10112.030610
New scale = 1.1
==============================
Iteration 2
Current scale = 1.1
Pressure = 8461.352710
New scale = 1.11
==============================
Iteration 3
Current scale = 1.11
Pressure = 2383.132170
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/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 = 8265.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8265.2039601873748
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 5552.628230
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 7025.480210
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 489.859650
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/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 = 3025.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 506.76979158600000 3015.7292769594801
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: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -19.070780
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/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 = 2218.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.07956951500006 2215.9505739280303
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 5294.996780
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 880.273020
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 690.886830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -54.044200
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -197.846710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -660.270406
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -1468.497650
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 20
MT_LMP = 637.8149200540764
STD_LMP = 44.857307117001874
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.13640278
PBE_energy_eV_per_atom = -5.12790920
N_solid_PBE = 3
SEM_lammps_solid_PBE = 8.52988569e-04 eV/atom
SEM_PBE_solid = 1.47083741e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.11555212
PBE_energy_eV_per_atom = -5.10810453
N_liquid_PBE = 17
SEM_lammps_liquid_PBE = 1.32868559e-03 eV/atom
SEM_PBE_liquid = 1.43380533e-03 eV/atom
DH_LMP_raw_PBE = 0.02085065 eV/atom
DH_LMP_PBE = 0.00320474 eV/atom
DH_PBE = 0.00215875 eV/atom
STD_DH_LMP_PBE = 1.57892207e-03 eV/atom
STD_DH_PBE = 2.05405950e-03 eV/atom
COV_DH_PBE_LMP = 3.05340475e-06 (eV/atom)^2
Cp_solid_PBE = 1.88168056e-04 eV/atom/K
Cp_liquid_PBE = 2.11806098e-04 eV/atom/K
Cp_avg_PBE = 1.99987077e-04 eV/atom/K
DeltaT_PBE = 88.24 K
DH_raw_PBE = 0.01980467 eV/atom
MT_PBE = 429.63953068 K
STD_PBE = 223.38431188 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 20
MT_LMP = 637.8149200540764
STD_LMP = 44.857307117001874
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -5.13640278
R2SCAN_energy_eV_per_atom = -7.23926116
N_solid_R2SCAN = 3
SEM_lammps_solid_R2SCAN = 8.52988569e-04 eV/atom
SEM_R2SCAN_solid = 7.65560502e-04 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -5.11555212
R2SCAN_energy_eV_per_atom = -7.21729795
N_liquid_R2SCAN = 17
SEM_lammps_liquid_R2SCAN = 1.32868559e-03 eV/atom
SEM_R2SCAN_liquid = 2.20065305e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.02085065 eV/atom
DH_LMP_R2SCAN = 0.00320474 eV/atom
DH_R2SCAN = 0.00431729 eV/atom
STD_DH_LMP_R2SCAN = 1.57892207e-03 eV/atom
STD_DH_R2SCAN = 2.33001217e-03 eV/atom
COV_DH_R2SCAN_LMP = 2.07067516e-06 (eV/atom)^2
Cp_solid_R2SCAN = 1.88168056e-04 eV/atom/K
Cp_liquid_R2SCAN = 2.11806098e-04 eV/atom/K
Cp_avg_R2SCAN = 1.99987077e-04 eV/atom/K
DeltaT_R2SCAN = 88.24 K
DH_raw_R2SCAN = 0.02196321 eV/atom
MT_R2SCAN = 859.23822632 K
STD_R2SCAN = 420.61515599 K
=== DFT corrections end ===
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/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 | 4 | 0 | 4
625 | 1 | 3 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 608.61 K
Uncertainty = 61.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 608.91072570774440 62.022584584947751
500 4 0 4
625 1 3 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: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1258.517140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 87.266257
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 793.782150
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 1 | 3 | 4
750 | 1 | 3 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 611.82 K
Uncertainty = 1919.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 611.82383884800004 1924.1517654356358
500 4 0 4
625 1 3 4
750 1 3 4
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: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 6255, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -1066.057097
Converged!
Now running full trajectoCompleted!
==============================
875, 875, 1
Adaptive temp step = 100
875
Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/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
---------------------------------------------
500 | 4 | 0 | 4
625 | 1 | 3 | 4
750 | 1 | 3 | 4
875 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 600.20 K
Uncertainty = 149.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 600.49836147818030 149.70465622342101
500 4 0 4
625 1 3 4
750 1 3 4
875 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: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 6005.367330
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 1386.868357
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3189.700690
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3676.319170
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 1 | 3 | 4
750 | 1 | 3 | 4
875 | 1 | 3 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
================================================
Melting Point Fit (MPFit)
====================================
Tm = 628.38 K
Uncertainty = 1264.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 628.37596599999995 1266.7303287019431
500 4 0 4
625 1 3 4
750 1 3 4
875 1 3 4
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: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2840.426650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 5336.854280
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 791.344490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 5206.843930
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 3899.829110
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 1 | 3 | 4
750 | 1 | 3 | 4
875 | 1 | 3 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 610.19 K
Uncertainty = 89.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 610.58723011178529 88.832560142213737
500 4 0 4
625 1 3 4
750 1 3 4
875 1 3 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 610.58723011178529 88.832560142213737
possibilities:
current fit
1 610.34760415511425 89.614444413940078
possibilities:
500.00000000000000 8 0 8
1 648.92773059755382 53.076396701909808
625.00000000000000 2 6 8
1 562.81480244403917 118.27060930681483
625.00000000000000 5 3 8
1 678.82533219479740 58.3263297162402.00000000000000 2 6 8
1 605.66889222400300 87.736672081149791
750.00000000000000 2 6 8
1 605.75225822861967 87.867199840556026
875.00000000000000 2 6 8
1 598.26011760099664 123.22035708876041
875.00000000000000 1 7 8
1 608.29592594239523 66.394105195574156
1000.0000000000000 0 8 8
1 613.76411240628306 65.467266607740427
1000.0000000000000 1 7 8
1 593.76976778698656 135.44051619371805
1500.0000000000000 0 2 2
1 613.29615489594107 81.236257460069524
1500.0000000000000 0 2 2
1 613.21654585765566 80.935686422946432
2000.0000000000000 0 2 2
1 613.51825118918146 81.648649460712321
562.50000000000000 2 2 4
1 589.30311687228095 87.717178359853278
687.50000000000000 1 3 4
1 594.81282359771092 87.716227419757487
812.50000000000000 1 3 4
1 607.84086414991600 96.311618730806430
937.50000000000000 0 4 4
1 611.75452236132469 65.638506951629424
1250.0000000000000 0 4 4
1 616.79611977881405 66.746787035368527
1750.0000000000000 0 4 4
1 618.19443069001056 68.178519075971735
=== 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: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 8 MD duplicate(s) at 500.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
500, 500, 8
Adaptive temp step = 100
500
Start running job (temp, id) 500 1400 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 1924.852050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1500 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 763.062560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1600 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -63.964310
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1700 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -3603.796821
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 8 | 0 | 8
625 | 1 | 3 | 4
750 | 1 | 3 | 4
875 | 1 | 3 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 648.49 K
Uncertainty = 52.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 648.56227304058461 52.862671786452566
500 8 0 8
625 1 3 4
750 1 3 4
875 1 3 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 648.56227304058461 52.862671786452566
possibilities:
current fit
1 648.66030674222225 52.756034798306047
possibilities:
500.00000000000000 16 0 16
1 664.76523976593739 45.222424036322344
625.00000000000000 2 6 8
1 620.80078671713852 44.960970904524579
625.00000000000000 5 3 8
1 688.04549663883688 49.431763061585542
750.00000000000000 2 6 8
1 646.07389577163053 47.528370854910079
750.00000000000000 2 6 8
1 646.00601108836497 47.502431749406952
875.00000000000000 2 6 8
1 656.85030213470429 54.316323928839104
875.00000000000000 1 7 8
1 637.87932051423854 44.622890726347613
1000.0000000000000 0 8 8
1 641.72426246605005 46.594483633497866
1000.0000000000000 1 7 8
1 661.41148701885447 60.089729137215123
1500.0000000000000 0 2 2
1 647.94080414869745 51.743552631226422
1500.0000000000000 0 2 2
1 647.98481583529053 51.582390645929486
2000.0000000000000 0 2 2
1 648.18322308168979 51.922847115719662
562.50000000000000 2 2 4
1 627.45186728318129 50.124412585667066
687.50000000000000 1 3 4
1 635.70890104152932 44.625127895220622
812.50000000000000 1 3 4
1 652.80106336720269 51.158570681658638
937.50000000000000 0 4 4
1 640.36908453028809 45.572753587331654
1250.0000000000000 0 4 4
1 645.26644050407458 48.327930775868751
1750.0000000000000 0 4 4
1 647.00620208698570 49.867173694273596
=== 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: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 8 MD duplicate(s) at 875.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
875, 875, 8
Adaptive temp step = 100
875
Start running job (temp, id) 875 1400 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2349.776524
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1500 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 673.187520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1600 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2684.733160
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1700 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -751.661550
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 19
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 8 | 0 | 8
625 | 1 | 3 | 4
750 | 1 | 3 | 4
875 | 1 | 7 | 8
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 637.45 K
Uncertainty = 44.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 637.85753640725773 44.887902406099037
500 8 0 8
625 1 3 4
750 1 3 4
875 1 7 8
1000 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 637.85753640725773 44.887902406099037
possibilities:
current fit
1 637.36933724567450 44.626126072056643
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 -5.079640 0.126996 985.907512 20.666370 3564.592421 0.00000332 up 4.880e-05 P1 (1)
1000/2 -5.086090 0.127711 991.459188 20.545187 2870.113648 0.00000220 up 2.680e-05 P1 (1)
1000/3 -5.080590 0.128443 997.144267 20.994392 705.359895 -0.00000062 down 2.700e-05 P1 (1)
1000/4 -5.070230 0.127329 988.488552 21.207176 1397.146181 0.00000207 up 1.210e-05 P1 (1)
1500/1 -4.974720 0.191545 1487.022725 22.795097 6530.682343 0.00000277 up 1.170e-04 P1 (1)
2000/1 -4.912483 0.254254 1973.847455 24.168617 11640.938340 0.00000212 up 2.000e-04 P1 (1)
500/1 -5.182232 0.063883 495.944252 19.005627 -2952.361642 -0.00000068 down 1.970e-06 P1 (1)
500/2 -5.177652 0.064167 498.144124 19.112240 1314.197929 -0.00000031 down 1.540e-06 P1 (1)
500/3 -5.182783 0.064573 501.301107 19.007940 -38.655432 -0.00000078 down 1.900e-06 P1 (1)
500/4 -5.185428 0.065067 505.135176 19.332258 798.902687 -0.00000106 down 1.840e-06 P1 (1)
500/5 -5.189915 0.064779 502.894907 19.254763 154.897502 -0.00000126 down 2.790e-06 P1 (1)
500/6 -5.179743 0.064868 503.591914 18.947143 1129.511550 -0.00000023 down 3.180e-09 P1 (1)
500/7 -5.184986 0.064359 499.637626 18.750499 -1509.318394 -0.00000158 down 5.610e-07 P1 (1)
500/8 -5.179835 0.064464 500.455858 19.053396 869.670316 -0.00000128 down 1.650e-06 P1 (1)
625/1 -5.160682 0.079588 617.867119 19.560615 364.775391 0.00000050 up 5.160e-06 P1 (1)
625/2 -5.160430 0.079420 616.560460 19.321518 2143.899828 0.00000048 up 5.180e-06 P1 (1)
625/3 -5.159857 0.080015 621.177188 19.677286 -215.096079 -0.00000003 down 1.170e-06 P1 (1)
625/4 -5.161095 0.081134 629.870242 19.466755 -453.120400 -0.00000081 down 3.200e-06 P1 (1)
750/1 -5.141246 0.095210 739.140902 19.540024 3292.437972 0.00000013 up 5.220e-06 P1 (1)
750/2 -5.136741 0.095319 739.987894 20.226036 1671.809651 0.00000040 up 9.790e-06 P1 (1)
750/3 -5.138844 0.096424 748.565912 20.036990 -915.157113 0.00000060 up 8.950e-06 P1 (1)
750/4 -5.136504 0.095095 738.251626 20.068277 1270.016791 -0.00000040 down 9.910e-07 P1 (1)
875/1 -5.113214 0.112568 873.899258 20.564372 5021.481777 0.00000017 up 2.700e-05 P1 (1)
875/2 -5.115900 0.113223 878.984178 20.605366 2915.271497 0.00000201 up 2.820e-06 P1 (1)
875/3 -5.106726 0.111690 867.080881 20.664381 2419.236568 0.00000166 up 2.030e-05 P1 (1)
875/4 -5.110159 0.111126 862.706178 20.760548 260.964272 0.00000128 up 2.090e-05 P1 (1)
875/5 -5.106524 0.112605 874.184158 20.574919 483.719596 0.00000047 up 1.450e-05 P1 (1)
875/6 -5.116947 0.112488 873.273796 20.679967 2356.536886 0.00000115 up 1.040e-05 P1 (1)
875/7 -5.110397 0.111423 865.009257 20.544889 1823.952452 0.00000103 up 2.050e-05 P1 (1)
875/8 -5.112785 0.112148 870.639863 20.811381 2580.236372 -0.00000026 down 4.050e-05 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 19
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 8 | 0 | 8
625 | 1 | 3 | 4
750 | 1 | 3 | 4
875 | 1 | 7 | 8
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 637.81 K
Uncertainty = 44.86 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/cost_table.out
Collected 77 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 30
Total log files (incl. subruns) = 77
Total wall time = 3:21:30
Total seconds = 12090
Total GPU hours = 3.36
====================================
Na4 S4 O8 1.0 6.7584629999999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.4975209999999999 0.0000000000000000 0.0000000000000000 3.1894710000000002 5.8510679999999997 Na S O 4 4 8 direct 0.1484900000000000 0.2636440000000000 0.0228510000000000 Na 0.8515100000000000 0.7363560000000000 0.9771490000000000 Na 0.1484900000000000 0.7363560000000000 0.4771490000000000 Na 0.8515100000000000 0.2636440000000000 0.5228510000000000 Na 0.3371390000000000 0.1910560000000000 0.5717390000000000 S 0.3371390000000000 0.8089440000000000 0.9282610000000000 S 0.6628610000000000 0.8089440000000000 0.4282610000000000 S 0.6628610000000000 0.1910560000000000 0.0717390000000000 S 0.2378160000000000 0.1144000000000000 0.4136130000000000 O 0.2378160000000000 0.8856000000000001 0.0863870000000000 O 0.7621840000000000 0.8856000000000001 0.5863870000000000 O 0.7621840000000000 0.1144000000000000 0.9136130000000000 O 0.1853840000000000 0.3198180000000000 0.6422490000000000 O 0.8146160000000000 0.3198180000000000 0.1422490000000000 O 0.8146160000000000 0.6801820000000000 0.3577510000000000 O 0.1853840000000000 0.6801820000000000 0.8577510000000000 O
No output files have been received yet.