=======================================================================================================
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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
-5.9464540000000001 -5.9464540000000001 11.892908000000000
-11.892908000000000 0.0000000000000000 -5.9464540000000001
0.0000000000000000 -11.892908000000000 -5.9464540000000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.566 13.297 13.297 78.463 90.000 90.000
In UNIT-cell, number of atoms: 2 4 4 total: 10
Inverse Matrix is:
-2.8027908172949235E-002 -7.0069770432373085E-002 1.4013954086474618E-002
-2.8027908172949235E-002 1.4013954086474618E-002 -7.0069770432373085E-002
5.6055816345898471E-002 -2.8027908172949235E-002 -2.8027908172949235E-002
In SUPER-cell, number of atoms: 24 48 48 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 14 with 120 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps
['Zn', 'C', 'N']
elements: ['Zn', 'C', 'N']
counts: [24, 48, 48]
solid atom IDs: 1:120
liquid atom IDs: 121:240
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 9461.843360
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 2065.645759
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 = 7212.622080
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 416.182532
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3690.057730
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 7490.849700
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 1185.184220
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7590.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7607.3051984190161
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
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 = 2961.948460
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1274.99 K
Uncertainty = 7322.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.9873009999999 7325.0123154368857
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3470.402080
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/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
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1274.68 K
Uncertainty = 7343.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.6813775000001 7345.3887344381792
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1250, 1250, 4
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 = 2557.975855
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 607.000070
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 4521.255703
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3070.994920
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 1379.301114
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3771.410610
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 2 | 2 | 4
1375 | 1 | 3 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1263.42 K
Uncertainty = 3477.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1263.4163320000000 3476.4247076916399
500 1 0 1
1000 1 0 1
1250 2 2 4
1375 1 3 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
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 = 2214.874208
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2213.295390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2871.413737
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 1127.1637470750734
STD_LMP = 72.13920171225377
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 = 1127.1637470750734
STD_LMP = 72.13920171225377
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) 1500 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 4174.347680
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 1
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/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 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 0 | 1 | 1
1250 | 2 | 2 | 4
1375 | 1 | 3 | 4
1500 | 1 | 3 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1180.18 K
Uncertainty = 3159.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1180.1751549999999 3156.5504861298941
500 1 0 1
1000 1 0 1
1125 0 1 1
1250 2 2 4
1375 1 3 4
1500 1 3 4
2000 0 1 1
=== Find next job to run ===
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
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -1122.867130
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 = 2047.158268
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 = -287.058150
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -674.453776
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -514.236710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 408.399180
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -44.523890
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/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/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
1000 | 3 | 1 | 4
1125 | 3 | 1 | 4
1250 | 2 | 2 | 4
1375 | 1 | 3 | 4
1500 | 1 | 3 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1218.55 K
Uncertainty = 2925.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1218.5485360000000 2927.5719617559853
500 1 0 1
1000 3 1 4
1125 3 1 4
1250 2 2 4
1375 1 3 4
1500 1 3 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 1 MD duplicate(s) at 1625.0000000000000 K
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 = 7154.992930
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 643.625805
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3558.522340
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 1
Adaptive temp step = 100
750
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
1000 | 3 | 1 | 4
1125 | 3 | 1 | 4
1250 | 2 | 2 | 4
1375 | 1 | 3 | 4
1500 | 1 | 3 | 4
1625 | 0 | 1 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1221.57 K
Uncertainty = 2800.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1221.5744275000002 2800.5644732932878
500 1 0 1
750 1 0 1
1000 3 1 4
1125 3 1 4
1250 2 2 4
1375 1 3 4
1500 1 3 4
1625 0 1 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
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: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2407.180120
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 935.177048
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 4033.294014
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 5207.936540
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -3855.684580
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 1
Adaptive temp step = 100
875
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 16
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 1 | 0 | 1
1000 | 3 | 1 | 4
1125 | 3 | 1 | 4
1250 | 2 | 2 | 4
1375 | 1 | 3 | 4
1500 | 1 | 3 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1211.83 K
Uncertainty = 101.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1211.7299666636225 101.44598566423821
500 1 0 1
750 1 0 1
875 1 0 1
1000 3 1 4
1125 3 1 4
1250 2 2 4
1375 1 3 4
1500 1 3 4
1625 0 4 4
1750 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
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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
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: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -1561.181250
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -492.144421
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2753.863049
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out
Collected 32 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 16
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 3 | 1 | 4
1125 | 3 | 1 | 4
1250 | 2 | 2 | 4
1375 | 1 | 3 | 4
1500 | 1 | 3 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1226.45 K
Uncertainty = 83.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1226.3437576593428 83.594724617430956
500 1 0 1
750 1 0 1
875 4 0 4
1000 3 1 4
1125 3 1 4
1250 2 2 4
1375 1 3 4
1500 1 3 4
1625 0 4 4
175750 0 1 1
2000 0 1 current fit
1 1226.3437576593428 83.594724617430956
possibilities:
current fit
1 1226.5907381490417 84.130970632741892
possibilities:
500.00000000000000 2 0 2
1 1226.5706705072782 83.200131667411554
750.00000000000000 2 0 2
1 1227.6891503196221 82.272442158669179
750.00000000000000 2 0 2
1 1227.2263609223921 82.106442258269666
875.00000000000000 8 0 8
1 1234.8733730507497 75.788590372225656
875.00000000000000 7 1 8
1 1206.8855101404322 100.43829217236912
1000.0000000000000 6 2 8
1 1218.2584247974482 83.695290416480375
1000.0000000000000 7 1 8
1 1246.0792892746708 72.345562661498477
1125.0000000000000 6 2 8
1 1237.9865091170218 77.307596692444349
1125.0000000000000 5 3 8
1 1207.2825096619842 79.222130613019857
1250.0000000000000 4 4 8
1 1230.7718082906524 77.787644554365684
1250.0000000000000 4 4 8
1 1230.2262943937030 77.599709704558848
1375.0000000000000 2 6 8
1 1218.1291558440280 74.989573408051243
1375.0000000000000 3 5 8
1 1249.0328604981148 85.649422036374418
1500.0000000000000 2 6 8
1 1228.6764223613054 80.728491716658169
1500.0000000000000 1 7 8
1 1204.3054544968052 68.901855684592391
1625.0000000000000 0 8 8
1 1210.7703073030445 70.732872192951547
1625.0000000000000 1 7 8
1 1235.5004305949428 86.197761788895960
1750.0000000000000 0 2 2
1 1222.5141886349454 79.355432954531793
1750.0000000000000 0 2 2
1 1222.5400655520032 79.491604205319732
2000.0000000000000 0 2 2
1 1223.3167834109283 79.911101261371726
625.00000000000000 4 0 4
1 1227.4905103996271 81.766114823435501
812.50000000000000 4 0 4
1 1231.8480539359639 77.719692343977059
937.50000000000000 3 1 4
1 1211.2794434035229 90.128258037904970
1062.5000000000000 3 1 4
1 1226.6968558599065 79.152106554328540
1187.5000000000000 2 2 4
1 1218.9647801510389 76.653632977872775
1312.5000000000000 1 3 4
1 1210.0148538216306 73.967888929666771
1437.5000000000000 1 3 4
1 1224.2782112674308 78.426602187799858
1562.5000000000000 0 4 4
1 1208.4850758801133 70.066214244022333
1687.5000000000000 0 4 4
1 1213.1940707015199 71.208223999368556
1875.0000000000000 0 4 4
1 1217.1214281194070 73.233218210652382
=== 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
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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 2 MD duplicate(s) at 1750.0000000000000 K
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
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 2
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 257.262750
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out
Collected 33 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 16
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 3 | 1 | 4
1125 | 3 | 1 | 4
1250 | 2 | 2 | 4
1375 | 1 | 3 | 4
1500 | 1 | 3 | 4
1625 | 0 | 4 | 4
1750 | 1 | 1 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1267.40 K
Uncertainty = 125.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1267.5223465874665 125.77199258169327
500 1 0 1
750 1 0 1
875 4 0 4
1000 3 1 4
1125 3 1 4
1250 2 2 4
1375 1 3 4
1500 1 3 4
1625 0 4 4
1750 1 1 2
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
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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
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
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive mp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3972.844880
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out
Collected 34 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 3 | 1 | 4
1125 | 3 | 1 | 4
1250 | 2 | 2 | 4
1375 | 1 | 3 | 4
1500 | 1 | 3 | 4
1625 | 0 | 4 | 4
1750 | 1 | 1 | 2
1875 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1255.42 K
Uncertainty = 107.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1255.7783961504690 108.29377609656093
500 1 0 1
750 1 0 1
875 4 0 4
1000 3 1 4
1125 3 1 4
1250 2 2 4
1375 1 3 4
1500 1 3 4
1625 0 4 4
1750 1 1 2
1875 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
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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
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
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -134.861490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1331.351830
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3522.148030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2551.426230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2088.631500
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out
Collected 39 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 22
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 3 | 1 | 4
1125 | 3 | 1 | 4
1250 | 2 | 2 | 4
1375 | 1 | 3 | 4
1500 | 1 | 3 | 4
1625 | 0 | 4 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1231.18 K
Uncertainty = 82.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1231.6654871272851 82.887477459619774
500 1 0 1
750 1 0 1
875 4 0 4
1000 3 1 4
1125 3 1 4
1250 2 2 4
1375 1 3 4
1500 1 3 4
1625 0 4 4
1750 1 3 4
1875 0 4 4
2000 0 1 1
current fit
1 1231.6654871272851 82.887477459619774
possibilities:
current fit
1 1231.1147009724045 82.573509135606258
possibilities:
500.00000000000000 2 0 2
1 1231.7590193152464 82.863267341595105
750.00000000000000 2 0 2
1 1232.6973483322181 81.338073487154389
750.00000000000000 2 0 2
1 1232.9824549523564 81.000196795270540
875.00000000000000 8 0 8
1 1244.2345952322257 75.362276148499333
875.00000000000000 7 1 8
1 1203.1313719599907 87.719780214267004
1000.0000000000000 6 2 8
1 1222.3900363486550 78.614253024516003
1000.0000000000000 7 1 8
1 1256.5434284897885 72.474252984875804
1125.0000000000000 6 2 8
1 1243.3820731362664 74.753303645297692
1125.0000000000000 5 3 8
1 1211.0010372685551 78.024060717477283
1250.0000000000000 4 4 8
1 1234.1725395555027 76.401103056011763
1250.0000000000000 4 4 8
1 1233.7950356270260 76.854622223336619
1375.0000000000000 2 6 8
1 1222.3958406476775 76.801871122973537
1375.0000000000000 3 5 8
1 1249.4026773125934 80.911214874989170
1500.0000000000000 2 6 8
1 1232.4472547633854 80.431199396089994
1500.0000000000000 1 7 8
1 1210.8120386994397 73.558978702373537
1625.0000000000000 0 8 8
1 1218.2367620773525 74.775668164450039
1625.0000000000000 2 6 8
1 1260.6847217410484 94.994935899209551
1750.0000000000000 2 6 8
1 1239.2259139270086 87.235510987519376
1750.0000000000000 1 7 8
1 1222.3376669861698 75.603515416898816
1875.0000000000000 0 8 8
1 1224.7774827556195 76.619102153173969
1875.0000000000000 1 7 8
1 1240.5876585550557 89.858282433227245
2000.0000000000000 0 2 2
1 1229.7880055912801 80.887154008537891
625.00000000000000 4 0 4
1 1234.0795211335032 80.848985005102747
812.50000000000000 4 0 4
1 1239.8788646925277 76.824831330836361
937.50000000000000 3 1 4
1 1212.3493188557434 82.819056206089456
1062.5000000000000 3 1 4
1 1232.2937893358041 75.966394034716529
1187.5000000000000 2 2 4
1 1223.3756673405132 76.557536994223128
1312.5000000000000 1 3 4
1 1214.9183235315659 76.053298033725781
1437.5000000000000 1 3 4
1 1228.0375762717988 78.500823725981476
1562.5000000000000 0 4 4
1 1215.0491306668139 74.397141283461821
1687.5000000000000 0 4 4
1 1220.6387533435443 75.444052643670247
1812.5000000000000 0 4 4
1 1223.6422325423810 76.258204977412348
1937.5000000000000 0 4 4
1 1225.9594145101394 77.138155358671568
=== 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
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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 8 MD duplicate(s) at 1000.0000000000000 K
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
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1000, 1000, 8
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1400 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 508.397540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1500 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 1317.511040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1600 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 1221.113020
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1700 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -1273.476998
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out
Collected 43 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 25
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 4 | 4 | 8
1125 | 3 | 1 | 4
1250 | 2 | 2 | 4
1375 | 1 | 3 | 4
1500 | 1 | 3 | 4
1625 | 0 | 4 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1146.76 K
Uncertainty = 93.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1146.4365452387374 93.590043790364021
500 1 0 1
750 1 0 1
875 4 0 4
1000 4 4 8
1125 3 1 4
1250 2 2 4
1375 1 3 4
1500 1 3 4
1625 0 4 4
1750 1 3 4
1875 0 4 4
2000 0 1 1
current fit
1 1146.4365452387374 93.590043790364021
possibilities:
current fit
1 1146.7055076061920 93.620700936832435
possibilities:
500.00000000000000 2 0 2
1 1147.3822539604403 91.986328170749161
750.00000000000000 2 0 2
1 1151.1586540701076 89.544533639350774
750.00000000000000 2 0 2
1 1151.5200519150380 89.791080682007717
875.00000000000000 8 0 8
1 1172.8872118817897 80.097332087325100
875.00000000000000 6 2 8
1 1099.0731175825217 104.98340800981933
1000.0000000000000 8 8 16
1 1107.0828775004329 89.463640721341179
1000.0000000000000 12 4 16
1 1213.4658556966388 73.626054301824610
1125.0000000000000 6 2 8
1 1174.5408069926982 87.591389409959561
1125.0000000000000 4 4 8
1 1112.4531586368607 89.542651740107445
1250.0000000000000 4 4 8
1 1157.6102007902964 90.624589792451829
1250.0000000000000 4 4 8
1 1157.2846347417155 91.052489787692480
1375.0000000000000 2 6 8
1 1140.7098324740687 88.501152614723580
1375.0000000000000 3 5 8
1 1165.4793810152112 97.361794134239290
1500.0000000000000 2 6 8
1 1146.5146841151882 91.799777514398940
1500.0000000000000 1 7 8
1 1128.1182477981638 81.349962943452013
1625.0000000000000 0 8 8
1 1133.0163775646422 82.015237467577421
1625.0000000000000 2 6 8
1 1171.8211669671671 112.70043296231727
1750.0000000000000 2 6 8
1 1151.8856164143847 97.864913207896947
1750.0000000000000 1 7 8
1 1137.0567167236954 82.481615499766392
1875.0000000000000 0 8 8
1 1139.1772025109369 83.266766287606828
1875.0000000000000 1 7 8
1 1152.2688122508334 100.55594272032823
2000.0000000000000 0 2 2
1 1144.8191312806005 90.265830777033685
625.00000000000000 4 0 4
1 1154.0686456452977 86.515118643954708
812.50000000000000 4 0 4
1 1166.1979567507815 81.278267170779174
937.50000000000000 3 1 4
1 1148.3856080864250 87.100949180792057
1062.5000000000000 2 2 4
1 1134.5892292824851 88.574004799321301
1187.5000000000000 2 2 4
1 1151.2235561528089 89.069617033687848
1312.5000000000000 1 3 4
1 1136.5565598805540 87.522768101512810
1437.5000000000000 1 3 4
1 1144.2961092888797 90.493471163314695
1562.5000000000000 0 4 4
1 1131.1619068145085 81.486860825418546
1687.5000000000000 0 4 4
1 1135.3209869013756 82.543511047247677
1812.5000000000000 0 4 4
1 1137.7930199594327 83.162497805634658
1937.5000000000000 0 4 4
1 1139.8568051106181 83.246305135923379
=== 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
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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 2 MD duplicate(s) at 750.00000000000000 K
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
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
750, 750, 2
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scalfrom current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2305.943707
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out
Collected 44 folders
Wrote phase_pred.csv
Label counts:
solid = 19
liquid = 25
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 2 | 0 | 2
875 | 4 | 0 | 4
1000 | 4 | 4 | 8
1125 | 3 | 1 | 4
1250 | 2 | 2 | 4
1375 | 1 | 3 | 4
1500 | 1 | 3 | 4
1625 | 0 | 4 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1151.92 K
Uncertainty = 89.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1152.2717637483386 89.721776568099671
500 1 0 1
750 2 0 2
875 4 0 4
1000 4 4 8
1125 3 1 4
1250 2 2 4
1375 1 3 4
1500 1 3 4
1625 0 4 4
1750 1 3 4
1875 0 4 4
2000 0 1 1
current fit
1 1152.2717637483386 89.721776568099671
possibilities:
current fit
1 1151.4324065987348 89.485541733618817
possibilities:
500.00000000000000 2 0 2
1 1152.2838959954559 88.568581364196120
750.00000000000000 4 0 4
1 1158.7695985633318 83.988750742523806
750.00000000000000 4 0 4
1 1159.1560612574656 84.406318659025260
875.00000000000000 8 0 8
1 1174.2255034871744 78.786832146633643
875.00000000000000 6 2 8
1 1106.5977255169514 98.454909979094055
1000.0000000000000 8 8 16
1 1112.1580751904694 84.842524280380275
1000.0000000000000 12 4 16
1 1214.2008617940567 73.254818793104221
1125.0000000000000 6 2 8
1 1178.1594813177589 84.886997909696831
1125.0000000000000 4 4 8
1 1118.7424941892432 83.948502994567519
1250.0000000000000 4 4 8
1 1162.0878153915917 87.101820205832425
1250.0000000000000 4 4 8
1 1162.0015837260885 86.674682038030070
1375.0000000000000 2 6 8
1 1145.6672066992560 84.674238157290631
1375.0000000000000 3 5 8
1 1170.9246623905403 92.464731479619076
1500.0000000000000 2 6 8
1 1152.2053756008117 87.590160051580185
1500.0000000000000 1 7 8
1 1131.9707542947237 78.373784743778188
1625.0000000000000 0 8 8
1 1137.3887130828034 79.114946487220308
1625.0000000000000 2 6 8
1 1178.8794073363563 105.91649922316041
1750.0000000000000 2 6 8
1 1158.0775401746560 93.306804345607787
1750.0000000000000 1 7 8
1 1140.4971353101059 79.640698901441453
1875.0000000000000 0 8 8
1 1142.9299493343012 80.583592587042915
1875.0000000000000 1 7 8
1 1159.6424181023810 96.191005449591614
2000.0000000000000 0 2 2
1 1148.9331269798547 86.870542069574782
625.00000000000000 4 0 4
1 1157.2004013273902 84.172213343644898
812.50000000000000 4 0 4
1 1168.2137077152361 80.070609911338636
937.50000000000000 3 1 4
1 1151.1180448597047 84.192592109495166
1062.5000000000000 2 2 4
1 1138.5809706388982 84.880406615621538
1187.5000000000000 2 2 4
1 1156.1621991926972 85.325038630062409
1312.5000000000000 1 3 4
1 1140.9829685844356 83.783706471854870
1437.5000000000000 1 3 4
1 1149.8001326467854 86.019266142899369
1562.5000000000000 0 4 4
1 1135.4178040755903 78.436081865774753
1687.5000000000000 0 4 4
1 1139.0927281784745 79.688428668765326
1812.5000000000000 0 4 4
1 1142.1683745597968 80.057607567094976
1937.5000000000000 0 4 4
1 1143.6755647338223 80.922558012869089
=== 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
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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
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
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 1498.449890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -1962.303820
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschihi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out
Collected 46 folders
Wrote phase_pred.csv
Label counts:
solid = 21
liquid = 25
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 4 | 0 | 4
875 | 4 | 0 | 4
1000 | 4 | 4 | 8
1125 | 3 | 1 | 4
1250 | 2 | 2 | 4
1375 | 1 | 3 | 4
1500 | 1 | 3 | 4
1625 | 0 | 4 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1158.99 K
Uncertainty = 84.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1158.7229560859050 84.274938553619691
500 1 0 1
750 4 0 4
875 4 0 4
1000 4 4 8
1125 3 1 4
1250 2 2 4
1375 1 3 4
1500 1 3 4
1625 0 4 4
1750 1 3 4
1875 0 4 4
2000 0 1 current fit
1 1158.7229560859050 84.274938553619691
possibilities:
current fit
1 1158.8278504421849 84.518190549287212
possibilities:
500.00000000000000 2 0 2
1 1159.2226151832213 84.115669729678174
750.00000000000000 8 0 8
1 1167.3830275384259 78.867761758583370
750.00000000000000 8 0 8
1 1167.5212006693027 78.935560972966883
875.00000000000000 8 0 8
1 1177.8943681683543 76.785386041914606
875.00000000000000 6 2 8
1 1117.4656620311407 90.466721758548204
1000.0000000000000 8 8 16
1 1119.2863945815625 78.991057454495277
1000.0000000000000 12 4 16
1 1214.7656276973437 71.830213792743351
1125.0000000000000 6 2 8
1 1182.4555758294723 80.925662332758336
1125.0000000000000 4 4 8
1 1126.7662684005218 78.136308558624322
1250.0000000000000 4 4 8
1 1168.6360137778565 82.039040454992687
1250.0000000000000 4 4 8
1 1168.6862686317716 81.648020533972655
1375.0000000000000 2 6 8
1 1152.9216389858357 79.174903753477736
1375.0000000000000 3 5 8
1 1178.5495977650144 86.422648699563823
1500.0000000000000 2 6 8
1 1159.7320691687191 82.177505485065169
1500.0000000000000 1 7 8
1 1139.0319102328522 74.277377340189190
1625.0000000000000 0 8 8
1 1143.9495256310429 75.088824873483247
1625.0000000000000 2 6 8
1 1189.0263058880755 97.691160794384899
1750.0000000000000 2 6 8
1 1166.7267463157905 87.334274567275017
1750.0000000000000 1 7 8
1 1147.0477012342474 75.788543527909553
1875.0000000000000 0 8 8
1 1148.7440020268971 76.870410738254378
1875.0000000000000 1 7 8
1 1168.7070787897289 89.395679125452020
2000.0000000000000 0 2 2
1 1156.3959458472073 81.949608613547596
625.00000000000000 4 0 4
1 1161.8639020575745 81.323477175609852
812.50000000000000 4 0 4
1 1171.5656900126762 77.558001689242431
937.50000000000000 3 1 4
1 1156.4396565336717 80.519202976239356
1062.5000000000000 2 2 4
1 1145.5453825624825 79.878043416275929
1187.5000000000000 2 2 4
1 1162.2145379123374 80.101220607183436
1312.5000000000000 1 3 4
1 1148.5909621326891 78.205227192848739
1437.5000000000000 1 3 4
1 1156.8607750290375 81.206465203073790
1562.5000000000000 0 4 4
1 1141.8524060349791 74.693226943640724
1687.5000000000000 0 4 4
1 1145.5142227548258 75.543619933409815
1812.5000000000000 0 4 4
1 1148.2489378557350 76.553082070632854
1937.5000000000000 0 4 4
1 1150.1178319914450 77.269634583887466
=== 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
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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 8 MD duplicate(s) at 1500.0000000000000 K
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
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1500, 1500, 8
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1400 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3940.765960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1500 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -107.107960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1600 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2839.104800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1700 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2936.256290
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out
Collected 50 folders
Wrote phase_pred.csv
Label counts:
solid = 21
liquid = 29
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 4 | 0 | 4
875 | 4 | 0 | 4
1000 | 4 | 4 | 8
1125 | 3 | 1 | 4
1250 | 2 | 2 | 4
1375 | 1 | 3 | 4
1500 | 1 | 7 | 8
1625 | 0 | 4 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1138.64 K
Uncertainty = 74.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1139.1435129987710 73.902477384105538
500 1 0 1
750 4 0 4
875 4 0 4
1000 4 4 8
1125 3 1 4
1250 2 2 4
1375 1 3 4
1500 1 7 8
1625 0 4 4
1750 1 3 4
1875 0 4 4
2000 0 1 1
current fit
1 1139.1435129987710 73.902477384105538
possibilities:
current fit
1 1138.6489472405606 74.185900429854968
possibilities:
500.00000000000000 2 0 2
1 1139.0074934752613 74.091122989431057
750.00000000000000 8 0 8
1 1147.1313330639737 69.572980621195526
750.00000000000000 8 0 8
1 1147.0251228891400 69.540987358292085
875.00000000000000 8 0 8
1 1156.9952025512796 67.324277554355405
875.00000000000000 6 2 8
1 1094.9917745021455 77.932586249058531
1000.0000000000000 8 8 16
1 1102.1711999573151 68.200898181361936
1000.0000000000000 12 4 16
1 1193.0787535619893 61.760486758271526
1125.0000000000000 6 2 8
1 1161.4159790333285 69.628448108530833
1125.0000000000000 4 4 8
1 1112.2362984965748 69.565323114375431
1250.0000000000000 4 4 8
1 1150.0061038483941 71.949583681211024
1250.0000000000000 4 4 8
1 1150.1274173075462 72.040485512825754
1375.0000000000000 2 6 8
1 1137.4654205667330 71.889858445095157
1375.0000000000000 2 6 8
1 1137.4031011505624 71.756844080394913
1500.0000000000000 2 14 16
1 1130.5370464384143 68.963929590211890
1500.0000000000000 2 14 16
1 1130.0507813875083 68.652443172925814
1625.0000000000000 0 8 8
1 1129.9004170814208 68.934861386154665
1625.0000000000000 1 7 8
1 1144.6733663823368 76.388394058130942
1750.0000000000000 2 6 8
1 1145.8404319782801 78.363918789635861
1750.0000000000000 1 7 8
1 1132.4500274662564 69.150269214859975
1875.0000000000000 0 8 8
1 1133.8132342454144 70.078009185174025
1875.0000000000000 1 7 8
1 1146.6133784994342 79.992310190532550
2000.0000000000000 0 2 2
1 1138.0226100912698 73.114294196597854
625.00000000000000 4 0 4
1 1141.4504806093378 71.922135253126442
812.50000000000000 4 0 4
1 1151.1892829865790 68.160813868837593
937.50000000000000 3 1 4
1 1135.5676568545814 70.092000681172678
1062.5000000000000 2 2 4
1 1127.7239670864049 69.868686154804081
1187.5000000000000 2 2 4
1 1144.1134662198695 70.691233383141011
1312.5000000000000 1 3 4
1 1133.5315749464883 70.255342541099850
1437.5000000000000 1 3 4
1 1140.1811403982149 72.921053772506710
1562.5000000000000 0 4 4
1 1127.6926359847923 68.861962622375700
1687.5000000000000 0 4 4
1 1131.1170753452639 69.182898999700740
1812.5000000000000 0 4 4
1 1133.3013571071838 69.617426804786064
1937.5000000000000 0 4 4
1 1134.0999431442251 70.216348048289163
=== 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
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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 8 MD duplicate(s) at 875.00000000000000 K
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
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
875, 875, 8
Adaptive temp step = 100
875
Start running job (temp, id) 875 1400 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3360.521730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1500 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -238.591666
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1600 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 754.009260
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1700 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2742.403800
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out
Collected 54 folders
Wrote phase_pred.csv
Label counts:
solid = 24
liquid = 30
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 4 | 0 | 4
875 | 7 | 1 | 8
1000 | 4 | 4 | 8
1125 | 3 | 1 | 4
1250 | 2 | 2 | 4
1375 | 1 | 3 | 4
1500 | 1 | 7 | 8
1625 | 0 | 4 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1126.59 K
Uncertainty = 72.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1127.1637470750734 72.139201712253765
500 1 0 1
750 4 0 4
875 7 1 8
1000 4 4 8
1125 3 1 4
1250 2 2 4
1375 1 3 4
1500 1 7 8
1625 0 4 4
1750 1 3 4
1875 0 4 4
2000 0 1 1
current fit
1 1127.1637470750734 72.139201712253765
possibilities:
current fit
1 1126.5254167530820 72.305024433748486
possibilities:
500.00000000000000 2 0 2
1 1127.0558486499258 72.261829438608189
750.00000000000000 8 0 8
1 1134.3851798363680 68.504895656141201
750.00000000000000 7 1 8
1 1105.2548894386525 76.522751804058373
875.00000000000000 14 2 16
1 1135.2000007329600 66.135349652552563
875.00000000000000 12 4 16
1 1091.3954455816001 71.617320159642048
1000.0000000000000 8 8 16
1 1098.2759511715387 65.964969814682703
1000.0000000000000 12 4 16
1 1180.8864348463105 63.271364398675630
1125.0000000000000 6 2 8
1 1149.3933777761385 69.431650551703612
1125.0000000000000 4 4 8
1 1104.2373667935105 66.709346308436267
1250.0000000000000 4 4 8
1 1138.3319409483693 71.106525349059183
1250.0000000000000 4 4 8
1 1138.1868111338106 71.315349902806688
1375.0000000000000 2 6 8
1 1125.3212521409946 69.737427009173032
1375.0000000000000 2 6 8
1 1125.3626244082388 69.960779063181775
1500.0000000000000 2 14 16
1 1116.8927065972803 66.366764003546578
1500.0000000000000 2 14 16
1 1116.9273119803211 66.138462805343266
1625.0000000000000 0 8 8
1 1116.6227124064283 66.757514084200764
1625.0000000000000 1 7 8
1 1133.0075146810900 73.544994213608504
1750.0000000000000 2 6 8
1 1135.0180372714374 75.239191836241787
1750.0000000000000 1 7 8
1 1118.9458693498968 67.108725009396181
1875.0000000000000 0 8 8
1 1120.5924057764896 67.867862259651559
1875.0000000000000 1 7 8
1 1135.7926056957367 76.990670275538648
2000.0000000000000 0 2 2
1 1125.1791209113901 70.974759293477888
625.00000000000000 4 0 4
1 1129.5902228443651 70.411911286541965
812.50000000000000 3 1 4
1 1111.8737087838990 73.074975985540391
937.50000000000000 2 2 4
1 1101.6500458975970 71.110884951031281
1062.5000000000000 2 2 4
1 1119.0804143651756 68.416559267032895
1187.5000000000000 2 2 4
1 1133.0128589128376 69.311877551566596
1312.5000000000000 1 3 4
1 1121.5606747962720 68.741463474041964
1437.5000000000000 1 3 4
1 1128.1340474547840 70.542094427788399
1562.5000000000000 0 4 4
1 1115.0318942239203 66.020602187215189
1687.5000000000000 0 4 4
1 1118.0330701824332 66.874099325005446
1812.5000000000000 0 4 4
1 1119.6527881799525 67.750983872642394
1937.5000000000000 0 4 4
1 1120.6917443261766 68.005153485249394
=== 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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1562.5000000000000 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
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1562, 1562, 4
Adaptive temp step = 100
1562
Start running job (temp, id) 1562 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3811.808810
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1562 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3807.792366
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1562 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 5692.360470
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 3847.689300
Converged!
Now running full trajectory...
Job lease expired while running. Marked failed and abandoned.
Zn2 C4 N4 1.0 5.9464540000000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.9464540000000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.9464540000000001 Zn C N 2 4 4 direct 0.5000000000000000 0.5000000000000000 0.5000000000000000 Zn 0.0000000000000000 0.0000000000000000 0.0000000000000000 Zn 0.1955140000000000 0.8044860000000000 0.8044860000000000 C 0.8044860000000000 0.8044860000000000 0.1955140000000000 C 0.1955140000000000 0.1955140000000000 0.1955140000000000 C 0.8044860000000000 0.1955140000000000 0.8044860000000000 C 0.6912640000000000 0.6912640000000000 0.3087360000000000 N 0.3087360000000000 0.6912640000000000 0.6912640000000000 N 0.3087360000000000 0.3087360000000000 0.3087360000000000 N 0.6912640000000000 0.3087360000000000 0.6912640000000000 N
No output files have been received yet.