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:
7.4865700000000004 -6.0877770000000000 9.6669040000000006
7.4865700000000004 12.473348000000000 0.0000000000000000
-7.4865700000000004 6.3855709999999997 9.6669040000000006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.659 14.548 13.794 83.246 90.448 95.744
In UNIT-cell, number of atoms: 4 8 16 total: 28
Inverse Matrix is:
4.4524172395814555E-002 4.4524172395814555E-002 -4.4524172395814555E-002
-2.6723645755200080E-002 5.3447291510400161E-002 2.6723645755200080E-002
5.2134485941105035E-002 -8.2323579131685239E-004 5.1311250149788185E-002
In SUPER-cell, number of atoms: 24 48 96 total: 168
POSCAR_STRCT atoms = 168
Accepted radius = 14 with 168 atoms
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/data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps
['Ca', 'C', 'O']
elements: ['Ca', 'C', 'O']
counts: [24, 48, 96]
solid atom IDs: 1:168
liquid atom IDs: 169:336
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 = 5345.560894
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -4669.899309
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 3170.913911
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 14626.479880
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 7497.891340
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = 2769.193900
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 9963.909860
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 4663.387252
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/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 = 8290.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8263.2850202637183
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: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = -2172.513759
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 759.09 K
Uncertainty = 8231.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8269.4134177585438
500 1 0 1
750 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 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 1881.645491
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 991.811368799838
STD_LMP = 52.72718098284197
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.37763988
PBE_energy_eV_per_atom = -7.38185393
N_solid_PBE = 6
SEM_lammps_solid_PBE = 4.39551693e-03 eV/atom
SEM_PBE_solid = 4.53026145e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.33930228
PBE_energy_eV_per_atom = -7.34330096
N_liquid_PBE = 6
SEM_lammps_liquid_PBE = 4.33219576e-03 eV/atom
SEM_PBE_liquid = 4.09994485e-03 eV/atom
DH_LMP_raw_PBE = 0.03833760 eV/atom
DH_LMP_PBE = 0.00737516 eV/atom
DH_PBE = 0.00759053 eV/atom
STD_DH_LMP_PBE = 6.17158725e-03 eV/atom
STD_DH_PBE = 6.11005864e-03 eV/atom
COV_DH_PBE_LMP = 3.71093057e-05 (eV/atom)^2
Cp_solid_PBE = 2.45076190e-04 eV/atom/K
Cp_liquid_PBE = 2.50322917e-04 eV/atom/K
Cp_avg_PBE = 2.47699554e-04 eV/atom/K
DeltaT_PBE = 125.00 K
DH_raw_PBE = 0.03855297 eV/atom
MT_PBE = 1020.77459983 K
STD_PBE = 162.22566763 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 991.811368799838
STD_LMP = 52.72718098284197
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.37763988
R2SCAN_energy_eV_per_atom = -8.95712154
N_solid_R2SCAN = 6
SEM_lammps_solid_R2SCAN = 4.39551693e-03 eV/atom
SEM_R2SCAN_solid = 5.15874357e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.33930228
R2SCAN_energy_eV_per_atom = -8.91555973
N_liquid_R2SCAN = 6
SEM_lammps_liquid_R2SCAN = 4.33219576e-03 eV/atom
SEM_R2SCAN_liquid = 4.37672595e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.03833760 eV/atom
DH_LMP_R2SCAN = 0.00737516 eV/atom
DH_R2SCAN = 0.01059936 eV/atom
STD_DH_LMP_R2SCAN = 6.17158725e-03 eV/atom
STD_DH_R2SCAN = 6.76523209e-03 eV/atom
COV_DH_R2SCAN_LMP = 4.06710994e-05 (eV/atom)^2
Cp_solid_R2SCAN = 2.45076190e-04 eV/atom/K
Cp_liquid_R2SCAN = 2.50322917e-04 eV/atom/K
Cp_avg_R2SCAN = 2.47699554e-04 eV/atom/K
DeltaT_R2SCAN = 125.00 K
DH_raw_R2SCAN = 0.04156181 eV/atom
MT_R2SCAN = 1425.40313013 K
STD_R2SCAN = 376.86877345 K
=== DFT corrections end ===
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 1 | 0 | | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 896.41 K
Uncertainty = 7547.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 896.40593000000001 7566.1337574121026
500 1 0 1
750 1 0 1
875 1 0 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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = -294.599858
Converged!
Now running full trajectoryCompleted!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 4847.250250
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 1445.014090
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 6744.663530
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -545.987652
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -4077.520419
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -2213.152870
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 3 | 1 | 4
1000 | 3 | 1 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1071.12 K
Uncertainty = 7243.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1071.1202605000001 7241.4639364628611
500 1 0 1
750 1 0 1
875 3 1 4
1000 3 1 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
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: 1 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temre folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 456.523530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = -1385.251263
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = -2227.402190
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 4507.652499
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/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 4 | 0 | 4
875 | 3 | 1 | 4
1000 | 3 | 1 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1034.91 K
Uncertainty = 3188.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1034.9063544319999 3201.0213059078928
500 1 0 1
750 4 0 4
875 3 1 4
1000 3 1 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
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: 1 MD duplicate(s) at 1125.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
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
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 5709.729300
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -6499.360300
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -784.543492
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 1
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 4 | 0 | 4
875 | 3 | 1 | 4
1000 | 3 | 1 | 4
1125 | 0 | 1 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1015.32 K
Uncertainty = 2302.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1015.3229104160000 2293.7737261210214
500 1 0 1
750 4 0 4
875 3 1 4
1000 3 1 4
1125 0 1 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
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 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
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
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -1425.695930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -2807.223111
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -2150.554149
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 4 | 0 | 4
875 | 3 | 1 | 4
1000 | 3 | 1 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1009.46 K
Uncertainty = 76.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1009.2306880791417 76.843153569144633
500 1 0 1
750 4 0 4
875 3 1 4
1000 3 1 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 1009.2306880791417 76.843153569144633
possibilities:
current fit
1 1009.8638875797510 77.009416242417444
possibilities:
500.00000000000000 2 0 2
1 1009.2469933294495 75.231619109016833
750.00000000000000 8 0 8
1 1010.0408525196619 64.201673160207434
750.00000000000000 7 1 8
1 165459746416 239.28431240696682
875.00000000000000 6 2 8
1 1008.4608779884705 83.549444356316130
875.00000000000000 7 1 8
1 1020.9884439982757 60.284534512952462
1000.0000000000000 6 2 8
1 1043.4580834447672 86.082569696150529
1000.0000000000000 3 5 8
1 951.44385903658167 47.674139785460433
1125.0000000000000 0 8 8
1 979.43436527108486 46.459332723658846
1125.0000000000000 3 5 8
1 1056.9210441750001 1476.3061356828898
1250.0000000000000 0 2 2
1 1000.4486073279578 63.029606870157401
1250.0000000000000 0 2 2
1 1000.2856172492266 62.869805088300531
1500.0000000000000 0 2 2
1 1003.3979343633393 66.263195398894496
1500.0000000000000 0 2 2
1 1003.4717743807245 66.041591048669687
2000.0000000000000 0 2 2
1 1005.4211482147770 68.761168472838293
625.00000000000000 4 0 4
1 1008.3593071202862 69.724954679426588
812.50000000000000 3 1 4
1 1012.4768894945917 113.23556810725407
937.50000000000000 3 1 4
1 1018.5880910923971 73.678423394001300
1062.5000000000000 1 3 4
1 993.49012026656737 55.288753842327395
1187.5000000000000 0 4 4
1 985.57642652489380 48.714611268256604
1375.0000000000000 0 4 4
1 994.06008537458126 53.427856916707789
1750.0000000000000 0 4 4
1 999.27556662036648 58.498316772306524
=== Find next job to run ===
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 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 2 MD duplicate(s) at 1250.0000000000000 K
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
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 2
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 10214.618310
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -199.810830
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 4 | 0 | 4
875 | 3 | 1 | 4
1000 | 3 | 1 | 4
1125 | 0 | 4 | 4
1250 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1000.23 K
Uncertainty = 63.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1000.1030864932529 63.121364687484373
500 1 0 1
750 4 0 4
875 3 1 4
1000 3 1 4
1125 0 4 4
1250 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 1000.1030864932529 63.121364687484373
possibilities:
current fit
1 1000.4634206831416 62.982879076856847
possibilities:
500.00000000000000 2 0 2
1 1000.1255246757530 62.584944340989175
750.00000000000000 8 0 8
1 1003.2386929090196 55.686522581061219
750.00000000000000 7 1 8
1 997.29316405771613 109.44711766167808
875.00000000000000 6 2 8
1 995.73257789988577 64.325278577672634
875.00000000000000 7 1 8
1 1014.6002049951662 51.863007489557020
1000.0000000000000 6 2 8
1 1029.3300729906052 62.170407345543467
1000.0000000000000 3 5 8
1 950.21082672857165 45.400777871542132
1125.0000000000000 0 8 8
1 978.60922060658390 45.171523474282544
1125.0000000000000 3 5 8
1 1116.3474827995869 203.88323144186350
1250.0000000000000 0 4 4
1 991.86091940088647 52.912779547225981
1250.0000000000000 0 4 4
1 991.81652714444692 52.786033864077694
1500.0000000000000 0 2 2
1 997.56605889770856 58.534239357330527
1500.0000000000000 0 2 2
1 997.45773275183558 58.655780490080396
2000.0000000000000 0 2 2
1 998.45144545018138 60.473570924940155
625.00000000000000 4 0 4
1 1000.5946622871890 59.781238763345257
812.50000000000000 3 1 4
1 990.85480846679513 79.253251703823764
937.50000000000000 3 1 4
1 1008.5085125553265 58.655824211846024
1062.5000000000000 1 3 4
1 990.19559610176714 51.294937890670006
1187.5000000000000 0 4 4
1 984.18944598419716 47.102059409095226
1375.0000000000000 0 4 4
1 991.48390476937232 51.168120885543502
1750.0000000000000 0 4 4
1 995.65660838414715 55.072097291816021
=== Find next job to run ===
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 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
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
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3290.536370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -923.971330
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 4 | 0 | 4
875 | 3 | 1 | 4
1000 | 3 | 1 | 4
1125 | 0 | 4 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 991.78 K
Uncertainty = 52.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 991.60597097071741 52.800545413208013
500 1 0 1
750 4 0 4
875 3 1 4
1000 3 1 4
1125 0 4 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 991.60597097071741 52.800545413208013
possibilities:
current fit
1 991.90542176976521 52.948734541967873
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 -7.369060 0.129746 1006.756289 17.279316 -282.062248 -0.00000214 down 1.220e-05 P1 (1)
1000/2 -7.369642 0.128045 993.558051 17.454437 1000.917044 -0.00000153 down 1.870e-06 P1 (1)
1000/3 -7.341840 0.129668 1006.148556 17.885472 -255.136895 -0.00000213 down 2.860e-06 P1 (1)
1000/4 -7.370303 0.130111 1009.589638 17.182123 3208.646690 -0.00000215 down 1.190e-06 P1 (1)
1125/1 -7.327376 0.143118 1110.512095 17.853787 -1531.137791 0.00000019 up 3.990e-06 P1 (1)
1125/2 -7.322120 0.144969 1124.878050 18.060804 1793.680123 -0.00000149 down 9.000e-06 P1 (1)
1125/3 -7.324203 0.144725 1122.983385 17.931851 2373.054251 -0.00000067 down 1.450e-05 P1 (1)
1125/4 -7.302859 0.145408 1128.285280 18.229187 473.062702 -0.00000145 down 1.850e-05 P1 (1)
1250/1 -7.286687 0.162481 1260.759620 18.291429 4964.047298 -0.00000152 down 1.180e-05 P1 (1)
1250/2 -7.265480 0.159768 1239.710935 18.473901 2849.539878 -0.00000088 down 1.040e-05 P1 (1)
1250/3 -7.266652 0.161297 1251.569715 18.696886 5079.405901 0.00000074 up 1.370e-05 P1 (1)
1250/4 -7.272026 0.161082 1249.905360 18.537734 1695.301896 0.00000040 up 9.630e-06 P1 (1)
1500/1 -7.231627 0.194090 1506.029730 18.709413 5660.859948 -0.00000175 down 2.020e-05 P1 (1)
2000/1 -7.148609 0.258030 2002.168770 19.462813 7283.448478 -0.00000505 down 4.630e-05 P1 (1)
500/1 -7.479520 0.064012 496.698988 16.432601 1761.778630 -0.00000037 down 3.170e-07 P1 (1)
750/1 -7.447907 0.097021 752.826289 16.678615 16.368952 -0.00000133 down 1.450e-07 P1 (1)
750/2 -7.446190 0.096355 747.659847 16.652539 -769.818158 -0.00000185 down 3.580e-07 P1 (1)
750/3 -7.443146 0.096374 747.807255 16.682121 277.064420 -0.00000112 down 7.340e-08 P1 (1)
750/4 -7.443281 0.096262 746.936362 16.693200 1313.819147 -0.00000182 down 4.310e-07 P1 (1)
875/1 -7.393278 0.112871 875.813535 17.164742 1172.811996 -0.00000005 down 3.590e-07 P1 (1)
875/2 -7.391189 0.112805 875.300661 17.315340 -1741.853734 -0.00000205 down 1.100e-06 P1 (1)
875/3 -7.383510 0.112490 872.857368 17.044820 -744.917505 -0.00000043 down 3.890e-06 P1 (1)
875/4 -7.393913 0.113276 878.956215 16.906259 2029.812239 -0.00000238 down 2.860e-06 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 4 | 0 | 4
875 | 3 | 1 | 4
1000 | 3 | 1 | 4
1125 | 0 | 4 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 991.81 K
Uncertainty = 52.73 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/cost_table.out
Collected 54 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 54
Total wall time = 3:45:35
Total seconds = 13535
Total GPU hours = 3.76
====================================
Ca4 C8 O16 1.0 7.4865700000000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.2366739999999998 0.0000000000000000 0.0000000000000000 0.1488970000000000 9.6669040000000006 Ca C O 4 8 16 direct 0.5000000000000000 0.4048290000000000 0.1808180000000000 Ca 0.5000000000000000 0.5951710000000000 0.8191820000000000 Ca 0.0000000000000000 0.5862870000000000 0.6795440000000000 Ca 0.0000000000000000 0.4137130000000000 0.3204560000000000 Ca 0.8953610000000000 0.5000000000000000 0.0000000000000000 C 0.3954900000000000 0.5000000000000000 0.5000000000000000 C 0.5000000000000000 0.9311150000000000 0.0684200000000000 C 0.1046390000000000 0.5000000000000000 0.0000000000000000 C 0.6045100000000000 0.5000000000000000 0.5000000000000000 C 0.0000000000000000 0.0647360000000000 0.5686970000000000 C 0.5000000000000000 0.0688850000000000 0.9315800000000000 C 0.0000000000000000 0.9352640000000000 0.4313030000000000 C 0.1804010000000000 0.5481560000000000 0.8864770000000000 O 0.1804010000000000 0.4518440000000000 0.1135230000000000 O 0.8195990000000000 0.4518440000000000 0.1135230000000000 O 0.6802350000000000 0.5484100000000000 0.6125450000000000 O 0.5000000000000000 0.7285720000000000 0.0521140000000000 O 0.3197650000000000 0.5484100000000000 0.6125450000000000 O 0.5000000000000000 0.0266910000000000 0.1819040000000000 O 0.0000000000000000 0.0374170000000000 0.3182920000000000 O 0.3197650000000000 0.4515900000000000 0.3874550000000000 O 0.6802350000000000 0.4515900000000000 0.3874550000000000 O 0.0000000000000000 0.9625830000000000 0.6817080000000000 O 0.5000000000000000 0.9733090000000000 0.8180960000000000 O 0.5000000000000000 0.2714280000000000 0.9478860000000000 O 0.0000000000000000 0.7318330000000000 0.4466640000000000 O 0.0000000000000000 0.2681670000000000 0.5533360000000001 O 0.8195990000000000 0.5481560000000000 0.8864770000000000 O
No output files have been received yet.