Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
6.2555641600000005 -6.5009738099999996 6.7656542399999999
8.7577872499999998 2.1669912700000000 -6.7656542399999999
2.5022230900000011 8.6679650800000001 6.7656542399999999
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.277 11.277 11.277 92.288 87.712 92.288
In UNIT-cell, number of atoms: 2 2 total: 4
Inverse Matrix is:
5.1236449407458057E-002 7.1731029170441274E-002 2.0494579762983217E-002
-5.3246448945118693E-002 1.7748836601634250E-002 7.0995285546752954E-002
4.9268455275558579E-002 -4.9268455275558592E-002 4.9268455275558579E-002
In SUPER-cell, number of atoms: 78 78 total: 156
POSCAR_STRCT atoms = 156
Accepted radius = 11 with 156 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps
['B', 'N']
elements: ['B', 'N']
counts: [78, 78]
solid atom IDs: 1:156
liquid atom IDs: 157:312
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 = 9216.044070
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -48471.926600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -20856.818400
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 9216.063500
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -5884.912950
Step reduced to 0.00125
New scale = 1.0012500000000002
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0012500000000002
==============================
Iteration 1
Current scale = 1.0012500000000002
Pressure = 8403.126170
New scale = 1.0112500000000002
==============================
Iteration 2
Current scale = 1.0112500000000002
Pressure = -51164.260900
Step reduced to 0.005
New scale = 1.0062500000000003
==============================
Iteration 3
Current scale = 1.0062500000000003
Pressure = -22618.672300
New scale = 1.0012500000000004
==============================
Iteration 4
Current scale = 1.0012500000000004
Pressure = 8401.532580
Step reduced to 0.0025
New scale = 1.0037500000000004
==============================
Iteration 5
Current scale = 1.0037500000000004
Pressure = -5889.580240
Step reduced to 0.00125
New scale = 1.0025000000000004
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025000000000004
==============================
Iteration 1
Current scale = 1.0025000000000004
Pressure = 9347.080025
New scale = 1.0125000000000004
==============================
Iteration 2
Current scale = 1.0125000000000004
Pressure = -47957.777300
Step reduced to 0.005
New scale = 1.0075000000000005
==============================
Iteration 3
Current scale = 1.0075000000000005
Pressure = -23666.527660
New scale = 1.0025000000000006
==============================
Iteration 4
Current scale = 1.0025000000000006
Pressure = 7002.901825
Step reduced to 0.0025
New scale = 1.0050000000000006
==============================
Iteration 5
Current scale = 1.0050000000000006
Pressure = -9466.438480
Step reduced to 0.00125
New scale = 1.0037500000000006
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0037500000000006
==============================
Iteration 1
Current scale = 1.0037500000000006
Pressure = 39677.589400
New scale = 1.0137500000000006
==============================
Iteration 2
Current scale = 1.0137500000000006
Pressure = 12400.345320
New scale = 1.0237500000000006
==============================
Iteration 3
Current scale = 1.0237500000000006
Pressure = -8130.814950
Step reduced to 0.005
New scale = 1.0187500000000007
==============================
Iteration 4
Current scale = 1.0187500000000007
Pressure = 13958.654060
Step reduced to 0.0025
New scale = 1.0212500000000007
==============================
Iteration 5
Current scale = 1.0212500000000007
Pressure = 6943.925530
New scale = 1.0237500000000006
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/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 = 6627.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6609.5732661866141
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: 1.0237500000000006
==============================
Iteration 1
Current scale = 1.0237500000000006
Pressure = 19141.914000
New scale = 1.0337500000000006
==============================
Iteration 2
Current scale = 1.0337500000000006
Pressure = -6554.301300
Step reduced to 0.005
New scale = 1.0287500000000007
==============================
Iteration 3
Current scale = 1.0287500000000007
Pressure = 17932.336720
Step reduced to 0.0025
New scale = 1.0312500000000007
==============================
Iteration 4
Current scale = 1.0312500000000007
Pressure = 5688.482470
New scale = 1.0337500000000006
==============================
Iteration 5
Current scale = 1.0337500000000006
Pressure = -4773.328198
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/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 = 10802.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10795.607943826650
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: 1.0237500000000006
==============================
Iteration 1
Current scale = 1.0237500000000006
Pressure = 8590.967400
New scale = 1.0337500000000006
==============================
Iteration 2
Current scale = 1.0337500000000006
Pressure = 739.649890
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
2400 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2452.14 K
Uncertainty = 10421.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10442.361377480587
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0337500000000006
==============================
Iteration 1
Current scale = 1.0337500000000006
Pressure = -4982.432920
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0337500000000006
==============================
Iteration 1
Current scale = 1.0337500000000006
Pressure = 6172.893180
New scale = 1.0437500000000006
==============================
Iteration 2
Current scale = 1.0437500000000006
Pressure = -19902.972020
Step reduced to 0.005
New scale = 1.0387500000000007
==============================
Iteration 3
Current scale = 1.0387500000000007
Pressure = -12701.023691
New scale = 1.0337500000000008
==============================
Iteration 4
Current scale = 1.0337500000000008
Pressure = -9514.505450
New scale = 1.028750000000001
==============================
Iteration 5
Current scale = 1.028750000000001
Pressure = 7473.189460
Step reduced to 0.0025
New scale = 1.0312500000000009
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0312500000000009
==============================
Iteration 1
Current scale = 1.0312500000000009
Pressure = -3019.244690
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0337500000000006
==============================
Iteration 1
Current scale = 1.0337500000000006
Pressure = 4133.522891
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 2948.3920715693803
STD_LMP = 124.89709085592114
SOLID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_solid_PBE = 0
SEM_lammps_solid_PBE = N/A
SEM_PBE_solid = N/A
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_liquid_PBE = 0
SEM_lammps_liquid_PBE = N/A
SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 2948.3920715693803
STD_LMP = 124.89709085592114
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_solid_R2SCAN = 0
SEM_lammps_solid_R2SCAN = N/A
SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_liquid_R2SCAN = 0
SEM_lammps_liquid_R2SCAN = N/A
SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0337500000000006
==============================
Iteration 1
Current scale = 1.0337500000000006
Pressure = 1380.313919
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0337500000000006
==============================
Iteration 1
Current scale = 1.0337500000000006
Pressure = -2727.885660
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2812.98 K
Uncertainty = 6914.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2812.9785644606236 6903.2370491499378
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 1 MD duplicate(s) at 3200.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0337500000000006
==============================
Iteration 1
Current scale = 1.0337500000000006
Pressure = -1231.645360
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2828.02 K
Uncertainty = 8957.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2828.0155034182785 8978.0493444233543
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0337500000000006
==============================
Iteration 1
Current scale = 1.0337500000000006
Pressure = 9535.433100
New scale = 1.0437500000000006
==============================
Iteration 2
Current scale = 1.0437500000000006
Pressure = -5571.244940
Step reduced to 0.005
New scale = 1.0387500000000007
==============================
Iteration 3
Current scale = 1.0387500000000007
Pressure = 10061.652010
Step reduced to 0.0025
New scale = 1.0412500000000007
==============================
Iteration 4
Current scale = 1.0412500000000007
Pressure = 2303.173880
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0412500000000007
==============================
Iteration 1
Current scale = 1.0412500000000007
Pressure = -4529.052960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0412500000000007
==============================
Iteration 1
Current scale = 1.0412500000000007
Pressure = -17205.229330
Step reduced to 0.005
New scale = 1.0362500000000008
==============================
Iteration 2
Current scale = 1.0362500000000008
Pressure = 5393.854370
Step reduced to 0.0025
New scale = 1.0387500000000007
==============================
Iteration 3
Current scale = 1.0387500000000007
Pressure = 2383.997750
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 4
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 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2985.48 K
Uncertainty = 10647.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2985.4784770090005 10667.995118777722
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 1 3 4
=== Find next job to run =
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 1 MD duplicate(s) at 3600.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0387500000000007
==============================
Iteration 1
Current scale = 1.0387500000000007
Pressure = 8200.487940
New scale = 1.0487500000000007
==============================
Iteration 2
Current scale = 1.0487500000000007
Pressure = 588.725520
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 5
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 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 1 | 3 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2987.99 K
Uncertainty = 10663.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2987.9885904133016 10616.332464568663
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 1 3 4
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0487500000000007
==============================
Iteration 1
Current scale = 1.0487500000000007
Pressure = -2350.608770
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0487500000000007
==============================
Iteration 1
Current scale = 1.0487500000000007
Pressure = 9472.843290
New scale = 1.0587500000000007
==============================
Iteration 2
Current scale = 1.0587500000000007
Pressure = -11881.663770
Step reduced to 0.005
New scale = 1.0537500000000009
==============================
Iteration 3
Current scale = 1.0537500000000009
Pressure = -8502.480920
New scale = 1.048750000000001
==============================
Iteration 4
Current scale = 1.048750000000001
Pressure = -2995.226050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.048750000000001
==============================
Iteration 1
Current scale = 1.048750000000001
Pressure = -2009.385970
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 8
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 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2994.99 K
Uncertainty = 170.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2995.5615191256516 171.37422276809801
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 1 3 4
3600 0 4 4
current fit
1 2995.5615191256516 171.37422276809801
possibilities:
current fit
1 2994.9326923535168 170.96186612423551
possibilities:
500.00000000000000 2 0 2
1 2995.9745367668979 172.59057765923410
1000.0000000000000 2 0 2
1 2995.9357929625221 171.34745060955009
1000.0000000000000 2 0 2
1 2994.8994298913713 171.07831349542889
1500.0000000000000 2 0 2
1 2995.2666819315509 170.25267835873700
1500.0000000000000 2 0 2
1 2995.8366723257054 170.23535670203208
2000.0000000000000 2 0 2
1 2995.6967095881560 166.64074465954809
2000.0000000000000 2 0 2
1 2995.3197114901950 166.38297251552021
2400.0000000000000 8 0 8
1 3005.9469589221872 144.75383358452569
2400.0000000000000 7 1 8
1 3003.4229928253144 348.93187829971941
2800.0000000000000 6 2 8
1 3006.1883990869719 158.36136041664830
2800.0000000000000 5 3 8
1 2938.4034076472090 173.35310644060036
3200.0000000000000 2 6 8
1 2979.6947272012571 141.29240739927127
3200.0000000000000 3 5 8
1 3066.6157383418495 189.70243737461240
3600.0000000000000 0 8 8
1 2962.7076294306503 130.78826937110426
750.00000000000000 4 0 4
1 2995.6436643777697 171.65137414173566
1250.0000000000000 4 0 4
1 2995.5449251686050 170.67765354906086
1750.0000000000000 4 0 4
1 2995.9314123570953 163.37122306843011
2200.0000000000000 4 0 4
1 2999.4231008077604 152.90956282944521
2600.0000000000000 3 1 4
1 2976.7532059532182 202.69246611329726
3000.0000000000000 2 2 4
1 2999.0797263812146 149.11165087133631
3400.0000000000000 0 4 4
1 2948.2862027801675 125.07729804902924
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3400, 3400, 4
Adaptive temp step = 100
3400
Start running job (temp, id) 3400 1000 ...
Using closest available scale or default: 1.0387500000000007
==============================
Iteration 1
Current scale = 1.0387500000000007
Pressure = -776.076100
Converged!
Now running full trajectoryCompleted!
==============================
Start running job (temp, id) 3400 1100 ...
Using scale from current temperature folder: 1.0387500000000007
==============================
Iteration 1
Current scale = 1.0387500000000007
Pressure = 7594.396530
New scale = 1.0487500000000007
==============================
Iteration 2
Current scale = 1.0487500000000007
Pressure = -6894.586518
Step reduced to 0.005
New scale = 1.0437500000000008
==============================
Iteration 3
Current scale = 1.0437500000000008
Pressure = 286.003144
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1200 ...
Using scale from current temperature folder: 1.0437500000000008
==============================
Iteration 1
Current scale = 1.0437500000000008
Pressure = 11067.794784
New scale = 1.0537500000000009
==============================
Iteration 2
Current scale = 1.0537500000000009
Pressure = -7055.349390
Step reduced to 0.005
New scale = 1.048750000000001
==============================
Iteration 3
Current scale = 1.048750000000001
Pressure = -14213.757770
New scale = 1.043750000000001
==============================
Iteration 4
Current scale = 1.043750000000001
Pressure = 7383.341540
Step reduced to 0.0025
New scale = 1.046250000000001
==============================
Iteration 5
Current scale = 1.046250000000001
Pressure = 1997.958040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1300 ...
Using scale from current temperature folder: 1.046250000000001
==============================
Iteration 1
Current scale = 1.046250000000001
Pressure = 4478.213250
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/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
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 1 | 3 | 4
3400 | 0 | 4 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2948.31 K
Uncertainty = 124.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2948.3988831325237 125.05272095120698
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 1 3 4
3400 0 4 4
3600 0 4 4
current fit
1 2948.3988831325237 125.05272095120698
possibilities:
current fit
1 2948.7196884527589 125.27378292134252
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 -8.640583 0.127806 991.932383 9.356098 201.202591 0.00000027 up 1.560e-08 P1 (1)
1500/1 -8.574133 0.194231 1507.467840 9.355957 2873.149889 -0.00000004 down 7.430e-10 P1 (1)
2000/1 -8.226268 0.256238 1988.714470 9.911466 1372.831613 -0.00000361 down 8.030e-09 P1 (1)
2400/1 -8.135068 0.311730 2419.399375 10.248074 -8355.454948 -0.00000908 down 1.540e-06 P1 (1)
2400/2 -8.096475 0.309891 2405.129710 10.082978 2069.007392 -0.00000233 down 9.160e-07 P1 (1)
2400/3 -8.195612 0.309991 2405.907395 10.017330 5549.353337 -0.00001895 down 1.050e-06 P1 (1)
2400/4 -8.089078 0.313797 2435.441440 10.278796 -11824.021737 -0.00001141 down 1.150e-06 P1 (1)
2800/1 -8.143619 0.366759 2846.496290 10.143875 -7171.622125 -0.00001717 down 8.780e-06 P1 (1)
2800/2 -8.150179 0.365471 2836.496605 10.381745 -29253.397050 -0.00002621 down 4.340e-07 P1 (1)
2800/3 -8.130005 0.363306 2819.696115 10.127439 -6868.537510 -0.00001272 down 3.140e-07 P1 (1)
2800/4 -8.225433 0.367125 2849.337345 10.119757 -18685.956630 -0.00001849 down 7.810e-07 P1 (1)
3200/1 -8.089728 0.417891 3243.337340 10.301283 -3016.952061 -0.00002231 down 3.520e-06 P1 (1)
3200/2 -8.083149 0.414690 3218.495850 10.427339 -14413.072026 -0.00003059 down 2.320e-06 P1 (1)
3200/3 -8.109977 0.425928 3305.720220 10.433533 -4442.827771 -0.00004091 down 5.000e-06 P1 (1)
3200/4 -8.014599 0.410716 3187.657160 10.281395 -11010.897671 -0.00001176 down 4.800e-06 P1 (1)
3400/1 -7.920558 0.440136 3415.990045 10.629456 -6908.331365 -0.00000960 down 1.930e-05 P1 (1)
3400/2 -8.052767 0.445880 3460.572115 10.486143 -31207.849245 -0.00003575 down 5.210e-06 P1 (1)
3400/3 -8.007712 0.448442 3480.454160 10.577610 -13105.535470 -0.00003021 down 5.890e-06 P1 (1)
3400/4 -7.868899 0.435009 3376.195975 10.879518 -14057.355880 -0.00001187 down 1.620e-05 P1 (1)
3600/1 -7.787834 0.468515 3636.246925 11.178277 12409.135950 -0.00001981 down 2.240e-05 P1 (1)
3600/2 -7.829245 0.461265 3579.976950 10.975958 -8406.876322 -0.00001722 down 1.080e-05 P1 (1)
3600/3 -7.949235 0.462492 3589.500265 10.622851 -23220.503310 -0.00002463 down 8.680e-06 P1 (1)
3600/4 -7.947172 0.471760 3661.425685 10.732863 -23946.132000 -0.00002631 down 3.590e-06 P1 (1)
500/1 -8.708945 0.064354 499.462427 9.333499 -757.076249 -0.00000001 down 5.850e-10 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/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
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 1 | 3 | 4
3400 | 0 | 4 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2948.39 K
Uncertainty = 124.90 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/cost_table.out
Collected 88 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 88
Total wall time = 3:26:18
Total seconds = 12378
Total GPU hours = 3.44
====================================
B2 N2 1.0 2.5022250700000002 0.0000000000000000 0.0000000000000000 -1.2511130300000000 2.1669912700000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.7656542399999999 B N 2 2 direct -0.0000000000000000 0.0000000000000000 0.0000000000000000 B 0.3333330000000000 0.6666670000000000 0.5000000000000000 B 0.3333330000000000 0.6666670000000000 -0.0000000000000000 N 0.6666670000000000 0.3333330000000000 0.5000000000000000 N
No output files have been received yet.