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Job be8f44d6-bd06-4700-94c0-d7e5200d00a5

Job Information

Name
Ag
MLP
MatterSim-v1.0.0-5M
Space group
P6_3/mmc (194)
Materials Project
mp-aaaaamrm
Status
Completed
Worker
sc046-949877
Created
20260810 12:01:57
Updated
20260919 20:51:30

Melting Temperature

uMLIP: 1183 +/- 49 K
PBE-corrected MT: 1189 ± 50 K
R2SCAN-corrected MT: 1361 ± 60 K
Reported uncertainties are propagated standard errors from the solid/liquid enthalpy sampling and the uncorrected melting-temperature uncertainty.
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit
SLUSCHI Output
Download SLUSCHI.out 
=======================================================================================================
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:
   0.0000000000000000        0.0000000000000000       -9.4637087399999995     
  -7.2778263699999997        7.5633418300000006        0.0000000000000000     
   7.2778325800000010        7.5633419300000009        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
     9.464    10.496    10.496    87.796    90.000    90.000
In UNIT-cell, number of atoms:    4 total:     4
Inverse Matrix is:
   0.0000000000000000       -6.8701802511719132E-002   6.8701801603366683E-002
   0.0000000000000000        6.6108371306242850E-002   6.6108314897555032E-002
 -0.10566681915868006        0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   60 total:   60
POSCAR_STRCT atoms = 60
Accepted radius = 11 with 60 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps
['Ag']
elements: ['Ag']
counts: [60]
solid atom IDs: 1:60
liquid atom IDs: 61:120
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 = 22683.737000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 381.610166
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 = 41343.866000
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 21644.286600
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = 3423.864860
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 34238.816200
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 18336.268960
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 8272.995114
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = -3446.477056
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 15506.673512
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 6981.813520
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = -594.210745
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/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 = 7605.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7588.6908772866091
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 14295.309660
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -324.440096
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/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 = 7335.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.9873009999999 7348.4386490369716
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: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -17281.542460
Step reduced to 0.005
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = -13141.461500
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = -7719.778810
New scale = 1.0450000000000004
==============================
Iteration 4
Current scale = 1.0450000000000004
Pressure = -3155.609000
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/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 = 7346.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.6813775000001 7357.4047185723393
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: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 2738.032860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 1812.314000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 7173.021080
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = -3186.277907
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: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -463.783210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -1499.312550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -3619.607820
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 9
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        1 |        3 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1074.27 K
Uncertainty = 221.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1074.0171194957229 222.05057523191374
500 1 0 1
1000 1 0 1
1250 1 3 4
1375 0 4 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: 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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -2254.753670
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1125, 1125, 1
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 9
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        1 |        0 |        1
    1250 |        1 |        3 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1168.76 K
Uncertainty = 120.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1168.8609379910013 120.62664714398220
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 1 3 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -510.092112
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1780.173560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 5552.729150
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -6064.098117
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -401.904830
Converged!
Now running full trajectory...

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1183.0786668949186
STD_LMP = 48.87410230470357
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -2.67043549
  PBE_energy_eV_per_atom = -2.53338923
  N_solid_PBE = 8
  SEM_lammps_solid_PBE = 4.40645150e-03 eV/atom
  SEM_PBE_solid = 4.79677193e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -2.53535290
  PBE_energy_eV_per_atom = -2.39788100
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 2.01287405e-02 eV/atom
  SEM_PBE_liquid = 2.04201114e-02 eV/atom
DH_LMP_raw_PBE = 0.13508259 eV/atom
DH_LMP_PBE = 0.08518287 eV/atom
DH_PBE = 0.08560850 eV/atom
STD_DH_LMP_PBE = 2.06054121e-02 eV/atom
STD_DH_PBE = 2.09759379e-02 eV/atom
COV_DH_PBE_LMP = 4.32097366e-04 (eV/atom)^2
Cp_solid_PBE = 2.36561667e-04 eV/atom/K
Cp_liquid_PBE = 9.75466000e-04 eV/atom/K
Cp_avg_PBE = 3.54842500e-04 eV/atom/K
DeltaT_PBE = 140.62 K
DH_raw_PBE = 0.13550823 eV/atom
MT_PBE = 1188.99013461 K
STD_PBE = 49.73058138 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 1183.0786668949186
STD_LMP = 48.87410230470357
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -2.67043549
  R2SCAN_energy_eV_per_atom = -21.13374676
  N_solid_R2SCAN = 8
  SEM_lammps_solid_R2SCAN = 4.40645150e-03 eV/atom
  SEM_R2SCAN_solid = 3.94036883e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -2.53535290
  R2SCAN_energy_eV_per_atom = -20.98585016
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 2.01287405e-02 eV/atom
  SEM_R2SCAN_liquid = 2.22988680e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.13508259 eV/atom
DH_LMP_R2SCAN = 0.08518287 eV/atom
DH_R2SCAN = 0.09799687 eV/atom
STD_DH_LMP_R2SCAN = 2.06054121e-02 eV/atom
STD_DH_R2SCAN = 2.26443375e-02 eV/atom
COV_DH_R2SCAN_LMP = 4.66078401e-04 (eV/atom)^2
Cp_solid_R2SCAN = 2.36561667e-04 eV/atom/K
Cp_liquid_R2SCAN = 9.75466000e-04 eV/atom/K
Cp_avg_R2SCAN = 3.54842500e-04 eV/atom/K
DeltaT_R2SCAN = 140.62 K
DH_raw_R2SCAN = 0.14789660 eV/atom
MT_R2SCAN = 1361.04846113 K
STD_R2SCAN = 60.06751068 K
=== DFT corrections end ===
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/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 |        3 |        1 |        4
    1250 |        1 |        3 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1153.39 K
Uncertainty = 99.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1153.7818821020510 99.061428120112282
500 1 0 1
1000 1 0 1
1125 3 1 4
1250 1 3 4
1375 0 4 4
1500 0 1 1
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 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 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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2845.799960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3373.120557
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2352.250840
Converged!
Now running full trajectory...
Completed!
==============================
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
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 10
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        4 |        0 |        4
    1125 |        3 |        1 |        4
    1250 |        1 |        3 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1182.88 K
Uncertainty = 48.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1183.0047929854461 48.823709801480774
500 1 0 1
1000 4 0 4
1125 3 1 4
1250 1 3 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
 current fit
           1   1183.0047929854461        48.823709801480774     
 possibilities:
 current fit
           1   1182.8746626241068        48.776155003956866     
 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  -2.684469         0.128040          998.887696   19.343671            6123.359729   -0.00000403   down        4.020e-07           P1 (1)
1000/2  -2.685138         0.127356          993.546758   19.362749            4916.336645   -0.00000164   down        2.800e-08           P1 (1)
1000/3  -2.683780         0.126456          986.528738   19.373986            5318.475015   -0.00000197   down        3.340e-08           P1 (1)
1000/4  -2.685473         0.129648          1011.430193  19.377338            4333.459086   -0.00000568   down        3.740e-07           P1 (1)
1125/1  -2.652244         0.142933          1115.069640  19.855226            -1256.302844  -0.00000066   down        4.890e-07           P1 (1)
1125/2  -2.658607         0.145332          1133.783625  19.778978            -224.148121   -0.00000079   down        1.200e-07           P1 (1)
1125/3  -2.654199         0.144717          1128.986135  19.819468            -529.308070   -0.00000154   down        4.920e-07           P1 (1)
1125/4  -2.617418         0.145462          1134.803397  20.478718            -9819.634785  -0.00000247   down        3.100e-06           P1 (1)
1250/1  -2.614874         0.159411          1243.617515  20.155561            3723.840316   -0.00000159   down        1.300e-06           P1 (1)
1250/2  -2.515576         0.159690          1245.797480  21.682395            -1832.352618  0.00000853    up          5.210e-05           P1 (1)
1250/3  -2.503201         0.159206          1242.020120  21.929565            -2261.773379  0.00000928    up          6.970e-05           P1 (1)
1250/4  -2.511569         0.159053          1240.825670  21.768669            -3933.946888  0.00000389    up          3.330e-05           P1 (1)
1375/1  -2.483862         0.174987          1365.132355  22.298205            -5955.196796  0.00000852    up          7.360e-05           P1 (1)
1375/2  -2.479480         0.175607          1369.974570  22.351402            -4863.187424  0.00000840    up          7.510e-05           P1 (1)
1375/3  -2.480044         0.174389          1360.471290  22.426262            -5954.427875  0.00000853    up          6.960e-05           P1 (1)
1375/4  -2.483643         0.177912          1387.952860  22.380027            -6776.969256  0.00000748    up          7.190e-05           P1 (1)
1500/1  -2.457485         0.191595          1494.697680  22.640313            -3215.025578  0.00000370    up          5.500e-05           P1 (1)
2000/1  -2.373543         0.253114          1974.630560  24.084839            1377.338718   0.00000740    up          8.040e-05           P1 (1)
500/1   -2.758723         0.063623          496.345040   18.748193            -265.156871   0.00000020    up          1.730e-08           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 10
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        4 |        0 |        4
    1125 |        3 |        1 |        4
    1250 |        1 |        3 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1183.08 K
Uncertainty = 48.87 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/cost_table.out
Collected 53 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns)  = 53
Total wall time                 = 1:53:05
Total seconds                  = 6785
Total GPU hours                = 1.88
====================================
Submitted POSCAR 
Ag4
1.0
   2.9111317900000002    0.0000000200000000    0.0000000000000000
  -1.4555648600000000    2.5211139500000002    0.0000000000000000
  -0.0000000000000000    0.0000000000000000    9.4637087399999995
Ag
4
direct
  -0.0000000000000000   -0.0000000000000000    0.0000000000000000 Ag
  -0.0000000000000000   -0.0000000000000000    0.5000000000000000 Ag
   0.3333330000000000    0.6666670000000000    0.2500000000000000 Ag
   0.6666670000000000    0.3333330000000000    0.7500000000000000 Ag

Returned Output Files

No output files have been received yet.