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Job 99b25ac1-6f01-4b86-94de-aa9d68f6b497

Job Information

Name
Os
MLP
MatterSim-v1.0.0-5M
Space group
P6_3/mmc (194)
Materials Project
mp-aaaaaabx
Status
Completed
Worker
sc046-949877
Created
20260810 12:02:39
Updated
20260919 20:51:07

Melting Temperature

uMLIP: 3399 +/- 108 K
PBE-corrected MT: -59051891 ± 61689069 K unreliable
R2SCAN-corrected MT: 3172 ± 102 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:
   6.8653348200000011        2.3782224400000000        8.6526284400000009     
  -2.7461339100000011       -9.5128897600000002        4.3263142200000004     
   8.2384018000000001       -4.7564448800000001       -4.3263142200000004     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.299    10.805    10.450    88.017    86.206    91.898
In UNIT-cell, number of atoms:    2 total:     2
Inverse Matrix is:
   4.8553106560732570E-002  -2.4276553280366285E-002   7.2829659841098862E-002
   1.8688094073828508E-002  -7.9424399430976553E-002  -4.2048211283319537E-002
   7.1911353473329331E-002   4.1092201984759616E-002  -4.6228727232854566E-002
In SUPER-cell, number of atoms:   90 total:   90
POSCAR_STRCT atoms = 90
Accepted radius = 11 with 90 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/Dir_lammps
['Os']
elements: ['Os']
counts: [90]
solid atom IDs: 1:90
liquid atom IDs: 91:180
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 = -35595.419100
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 3581.272057
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = 20075.083380
New scale = 1.005
==============================
Iteration 2
Current scale = 1.005
Pressure = -68870.459900
Step reduced to 0.005
New scale = 0.9999999999999999
==============================
Iteration 3
Current scale = 0.9999999999999999
Pressure = -25852.533840
New scale = 0.9949999999999999
==============================
Iteration 4
Current scale = 0.9949999999999999
Pressure = 20075.065940
Step reduced to 0.0025
New scale = 0.9974999999999998
==============================
Iteration 5
Current scale = 0.9974999999999998
Pressure = -3290.734061
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9974999999999998
==============================
Iteration 1
Current scale = 0.9974999999999998
Pressure = 21522.894900
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -68811.263300
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -24988.899730
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 21522.861450
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = -2224.578680
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 0.9999999999999999
==============================
Iteration 1
Current scale = 0.9999999999999999
Pressure = 76182.439400
New scale = 1.0099999999999998
==============================
Iteration 2
Current scale = 1.0099999999999998
Pressure = -7324.004640
Step reduced to 0.005
New scale = 1.005
==============================
Iteration 3
Current scale = 1.005
Pressure = 33203.910530
Step reduced to 0.0025
New scale = 1.0074999999999998
==============================
Iteration 4
Current scale = 1.0074999999999998
Pressure = 12567.311620
New scale = 1.0099999999999998
==============================
Iteration 5
Current scale = 1.0099999999999998
Pressure = -7341.619820
Step reduced to 0.00125
New scale = 1.0087499999999998
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2044.93 K
Uncertainty = 6620.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6640.4247824220292
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0087499999999998
==============================
Iteration 1
Current scale = 1.0087499999999998
Pressure = 101488.100900
New scale = 1.0187499999999998
==============================
Iteration 2
Current scale = 1.0187499999999998
Pressure = 18492.640630
New scale = 1.0287499999999998
==============================
Iteration 3
Current scale = 1.0287499999999998
Pressure = -44438.660100
Step reduced to 0.005
New scale = 1.02375
==============================
Iteration 4
Current scale = 1.02375
Pressure = -8591.145560
New scale = 1.01875
==============================
Iteration 5
Current scale = 1.01875
Pressure = 18329.279410
Step reduced to 0.0025
New scale = 1.02125
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9717.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9731.0233619970495
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.02125
==============================
Iteration 1
Current scale = 1.02125
Pressure = 77890.576350
New scale = 1.03125
==============================
Iteration 2
Current scale = 1.03125
Pressure = 12323.412800
New scale = 1.04125
==============================
Iteration 3
Current scale = 1.04125
Pressure = -32279.755870
Step reduced to 0.005
New scale = 1.0362500000000001
==============================
Iteration 4
Current scale = 1.0362500000000001
Pressure = -14798.886020
New scale = 1.0312500000000002
==============================
Iteration 5
Current scale = 1.0312500000000002
Pressure = 9403.791350
Step reduced to 0.0025
New scale = 1.0337500000000002
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14299.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14263.519160603350
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.02125
==============================
Iteration 1
Current scale = 1.02125
Pressure = 25055.694330
New scale = 1.03125
==============================
Iteration 2
Current scale = 1.03125
Pressure = -32314.436890
Step reduced to 0.005
New scale = 1.02625
==============================
Iteration 3
Current scale = 1.02625
Pressure = -3458.405176
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3200 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3278.76 K
Uncertainty = 13738.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13820.698662285677
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 28562.706800
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = -41478.664950
Step reduced to 0.005
New scale = 1.0312500000000002
==============================
Iteration 3
Current scale = 1.0312500000000002
Pressure = -15273.289870
New scale = 1.0262500000000003
==============================
Iteration 4
Current scale = 1.0262500000000003
Pressure = 24110.611200
Step reduced to 0.0025
New scale = 1.0287500000000003
==============================
Iteration 5
Current scale = 1.0287500000000003
Pressure = 6273.129880
New scale = 1.0312500000000002
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
ection ===
N rows with PBE energy = 0
MT_LMP = 3278.764279
STD_LMP = 13820.698662285677
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
MT_PBE = N/A

=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 3278.764279
STD_LMP = 13820.698662285677
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
MT_R2SCAN = N/A
=== DFT corrections end ===
Using scale from current temperature folder: 1.0312500000000002
==============================
Iteration 1
Current scale = 1.0312500000000002
Pressure = -7487.557500
Step reduced to 0.005
New scale = 1.0262500000000003
==============================
Iteration 2
Current scale = 1.0262500000000003
Pressure = 18024.184710
Step reduced to 0.0025
New scale = 1.0287500000000003
==============================
Iteration 3
Current scale = 1.0287500000000003

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3398.5911733985736
STD_LMP = 107.4727264112884
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -10.73288347
  PBE_energy_eV_per_atom = -697.69445288
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 1.81783498e-02 eV/atom
  SEM_PBE_solid = 6.86844677e+02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -10.08203361
  PBE_energy_eV_per_atom = -12006.47302722
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 2.62146120e-02 eV/atom
  SEM_PBE_liquid = 1.19962130e+04 eV/atom
DH_LMP_raw_PBE = 0.65084986 eV/atom
DH_LMP_PBE = 0.65084986 eV/atom
DH_PBE = -11308.77857434 eV/atom
STD_DH_LMP_PBE = 3.19007568e-02 eV/atom
STD_DH_PBE = 1.20158596e+04 eV/atom
COV_DH_PBE_LMP = -1.51070443e+02 (eV/atom)^2
DH_raw_PBE = -11308.77857434 eV/atom
MT_PBE = -59051890.98306072 K
STD_PBE = 61689068.73754691 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3398.5911733985736
STD_LMP = 107.4727264112884
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -10.73288347
  R2SCAN_energy_eV_per_atom = -52.55943862
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 1.81783498e-02 eV/atom
  SEM_R2SCAN_solid = 1.67012080e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -10.08203361
  R2SCAN_energy_eV_per_atom = -51.95198957
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 2.62146120e-02 eV/atom
  SEM_R2SCAN_liquid = 2.67687968e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.65084986 eV/atom
DH_LMP_R2SCAN = 0.65084986 eV/atom
DH_R2SCAN = 0.60744905 eV/atom
STD_DH_LMP_R2SCAN = 3.19007568e-02 eV/atom
STD_DH_R2SCAN = 3.15515266e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.00324671e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.60744905 eV/atom
MT_R2SCAN = 3171.96193488 K
STD_R2SCAN = 101.55781875 K
=== DFT corrections end ===
Pressure = 9547.861485
New scale = 1.0312500000000002
==============================
Iteration 4
Current scale = 1.0312500000000002
Pressure = -3935.548080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0312500000000002
==============================
Iteration 1
Current scale = 1.0312500000000002
Pressure = -23498.062200
Step reduced to 0.005
New scale = 1.0262500000000003
==============================
Iteration 2
Current scale = 1.0262500000000003
Pressure = 6651.827099
Step reduced to 0.0025
New scale = 1.0287500000000003
==============================
Iteration 3
Current scale = 1.0287500000000003
Pressure = -8194.979950
Step reduced to 0.00125
New scale = 1.0275000000000003
==============================
Iteration 4
Current scale = 1.0275000000000003
Pressure = 520.523531
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0337500000000002
==============================
Iteration 1
Current scale = 1.0337500000000002
Pressure = 5462.232270
New scale = 1.0437500000000002
==============================
Iteration 2
Current scale = 1.0437500000000002
Pressure = -44947.431400
Step reduced to 0.005
New scale = 1.0387500000000003
==============================
Iteration 3
Current scale = 1.0387500000000003
Pressure = -23905.797932
New scale = 1.0337500000000004
==============================
Iteration 4
Current scale = 1.0337500000000004
Pressure = 7641.790670
Step reduced to 0.0025
New scale = 1.0362500000000003
==============================
Iteration 5
Current scale = 1.0362500000000003
Pressure = -10442.773570
Step reduced to 0.00125
New scale = 1.0350000000000004
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -6009.494330
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 16045.346730
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = 3903.088308
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 5432.414590
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -52176.861232
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -29369.861260
New scale = 1.0325000000000006
==============================
Iteration 4
Current scale = 1.0325000000000006
Pressure = -1495.078140
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3398.80 K
Uncertainty = 107.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3398.5148971408685 107.78023072470815
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 0 4 4
 current fit
           1   3398.5148971408685        107.78023072470815     
 possibilities:
 current fit
           0   3398.5148971408685        107.78023072470815     
 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  -11.081082        0.127857          994.674196   14.583553            1290.211914    0.00000041    up          1.030e-08           P-1 (2)
1500/1  -11.017991        0.191766          1491.854095  14.709914            -408.786326    0.00000059    up          3.740e-10           P-1 (2)
2000/1  -10.949077        0.254015          1976.126110  14.847270            -2865.855515   -0.00000117   down        2.590e-09           P-1 (2)
2800/1  -10.856523        0.358869          2791.841625  14.760062            66724.422750   -0.00002287   down        2.490e-08           P1 (1) 
3200/1  -10.689647        0.423436          3294.145640  15.498462            -32959.376820  -0.00005124   down        1.970e-06           P1 (1) 
3200/2  -10.690839        0.412850          3211.790725  15.163965            48151.779650   -0.00003688   down        2.550e-06           P1 (1) 
3200/3  -10.696698        0.428274          3331.783590  15.353232            -1194.074925   -0.00004805   down        1.820e-06           P1 (1) 
3200/4  -10.710611        0.421575          3279.670145  15.434280            -30430.173820  -0.00005406   down        3.010e-07           P1 (1) 
3600/1  -10.036730        0.459985          3578.482790  17.435834            -25052.109225  0.00002374    up          5.200e-05           P1 (1) 
3600/2  -10.081863        0.460476          3582.301080  17.166914            -8547.129324   0.00002834    up          6.170e-05           P1 (1) 
3600/3  -10.145805        0.458064          3563.534740  16.688834            30411.030385   0.00003599    up          2.560e-05           P1 (1) 
3600/4  -10.071083        0.456412          3550.685605  17.144147            3948.433006    0.00003496    up          5.550e-05           P1 (1) 
500/1   -11.138166        0.063350          492.831899   14.478839            -657.183850    0.00000031    up          1.680e-09           P1 (1) 
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3398.59 K
Uncertainty = 107.47 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/99b25ac1-6f01-4b86-94de-aa9d68f6b497/Os2/Dir_lammps/cost_table.out
Collected 68 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 68
Total wall time                 = 1:49:12
Total seconds                  = 6552
Total GPU hours                = 1.82
====================================
Submitted POSCAR 
Os2
1.0
   2.7461339300000001   -0.0000000000000000    0.0000000000000000
  -1.3730669700000000    2.3782224400000000    0.0000000000000000
   0.0000000000000000   -0.0000000000000000    4.3263142200000004
Os
2
direct
   0.3333330000000000    0.6666670000000000    0.2500000000000000 Os
   0.6666670000000000    0.3333330000000000    0.7500000000000000 Os

Returned Output Files

No output files have been received yet.