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Job 5ff0f48f-10c2-46eb-868a-cc8525313274

Job Information

Name
Ru
MLP
MatterSim-v1.0.0-5M
Space group
P6_3/mmc (194)
Materials Project
mp-aaaaaabh
Status
Completed
Worker
sc046-949877
Created
20260810 12:02:36
Updated
20260919 20:50:26

Melting Temperature

uMLIP: 2599 +/- 109 K
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:
  -4.0617396299999999        7.0351388400000001        8.5362035600000006     
   9.4773925200000004        7.0351388400000001        0.0000000000000000     
  -4.0617396299999999        7.0351388400000001       -8.5362035600000006     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.784    11.803    11.784    85.465    92.838    85.465
In UNIT-cell, number of atoms:    2 total:     2
Inverse Matrix is:
  -3.6929988898882264E-002   7.3859977797764528E-002  -3.6929988898882264E-002
   4.9750262008183742E-002   4.2643081496327701E-002   4.9750262008183742E-002
   5.8574048344273558E-002   0.0000000000000000       -5.8574048344273558E-002
In SUPER-cell, number of atoms:  120 total:  120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/5ff0f48f-10c2-46eb-868a-cc8525313274/Ru2/Dir_lammps
['Ru']
elements: ['Ru']
counts: [120]
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 = -28234.850200
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 4718.402690
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 = 29023.628400
New scale = 1.005
==============================
Iteration 2
Current scale = 1.005
Pressure = -42978.926300
Step reduced to 0.005
New scale = 0.9999999999999999
==============================
Iteration 3
Current scale = 0.9999999999999999
Pressure = -7678.548475
New scale = 0.9949999999999999
==============================
Iteration 4
Current scale = 0.9949999999999999
Pressure = 29023.612100
Step reduced to 0.0025
New scale = 0.9974999999999998
==============================
Iteration 5
Current scale = 0.9974999999999998
Pressure = 10482.508690
New scale = 0.9999999999999998
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9999999999999998
==============================
Iteration 1
Current scale = 0.9999999999999998
Pressure = 78545.609900
New scale = 1.0099999999999998
==============================
Iteration 2
Current scale = 1.0099999999999998
Pressure = 5460.388230
New scale = 1.0199999999999998
==============================
Iteration 3
Current scale = 1.0199999999999998
Pressure = -50542.109100
Step reduced to 0.005
New scale = 1.015
==============================
Iteration 4
Current scale = 1.015
Pressure = -23674.882260
New scale = 1.01
==============================
Iteration 5
Current scale = 1.01
Pressure = 5506.786730
Step reduced to 0.0025
New scale = 1.0125
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0125
==============================
Iteration 1
Current scale = 1.0125
Pressure = 33092.593430
New scale = 1.0225
==============================
Iteration 2
Current scale = 1.0225
Pressure = -17116.757550
Step reduced to 0.005
New scale = 1.0175
==============================
Iteration 3
Current scale = 1.0175
Pressure = 8716.040350
Step reduced to 0.0025
New scale = 1.02
==============================
Iteration 4
Current scale = 1.02
Pressure = -4472.663500
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/5ff0f48f-10c2-46eb-868a-cc8525313274/Ru2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5ff0f48f-10c2-46eb-868a-cc8525313274/Ru2/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 = 6632.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6634.7387712494674
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: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 47513.725600
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -468.564690
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5ff0f48f-10c2-46eb-868a-cc8525313274/Ru2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5ff0f48f-10c2-46eb-868a-cc8525313274/Ru2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2050.41 K
Uncertainty = 10823.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10835.121060319689
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 20113.826580
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -28106.316665
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -4426.910354
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5ff0f48f-10c2-46eb-868a-cc8525313274/Ru2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5ff0f48f-10c2-46eb-868a-cc8525313274/Ru2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2452.14 K
Uncertainty = 10427.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10429.423959182333
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 2095.157120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 5340.522220
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -39031.881200
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -10570.072884
New scale = 1.0250000000000004
==============================
Iteration 4
Current scale = 1.0250000000000004
Pressure = 5208.964340
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 5
Current scale = 1.0275000000000003
Pressure = -3057.783238
Converged!
Now running full trajectory...

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 2598.3198297713893
STD_LMP = 109.02044515562152
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 = 2598.3198297713893
STD_LMP = 109.02044515562152
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 ===
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -11685.256363
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 24594.490300
Step reduced to 0.0025
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = 2661.888535
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 4370.968724
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 4309.485350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1427.961510
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5ff0f48f-10c2-46eb-868a-cc8525313274/Ru2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5ff0f48f-10c2-46eb-868a-cc8525313274/Ru2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        4 |        0 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2599.05 K
Uncertainty = 108.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2598.8206969026628 108.92818124676582
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 0 4 4
 current fit
           1   2598.8206969026628        108.92818124676582     
 possibilities:
 current fit
           0   2598.8206969026628        108.92818124676582     
 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  -9.126126         0.128302          996.738753   14.216591            3020.176645    0.00000023    up          7.290e-09           P-1 (2)
1500/1  -9.049174         0.193544          1503.587135  14.567780            -30493.517450  0.00000444    up          2.330e-07           P1 (1) 
2000/1  -8.985946         0.256957          1996.220215  14.588892            -3490.807546   0.00000128    up          9.730e-08           P1 (1) 
2400/1  -8.933898         0.312476          2427.535315  14.501681            39920.106950   -0.00003521   down        1.280e-07           P1 (1) 
2400/2  -8.931833         0.313706          2437.093305  14.535790            33521.216545   -0.00003689   down        1.730e-07           P1 (1) 
2400/3  -8.940513         0.315227          2448.903985  14.458565            45847.111950   -0.00003821   down        1.320e-07           P1 (1) 
2400/4  -8.934984         0.310716          2413.864015  14.470206            45594.954750   -0.00003586   down        2.960e-09           P1 (1) 
2800/1  -8.351937         0.361990          2812.197540  16.667615            -22347.255015  0.00001623    up          7.140e-05           P1 (1) 
2800/2  -8.375712         0.353468          2745.991390  16.434451            -4520.124932   0.00002449    up          8.290e-05           P1 (1) 
2800/3  -8.367866         0.362154          2813.467735  16.569730            -17452.630749  0.00002126    up          7.040e-05           P1 (1) 
2800/4  -8.373196         0.352823          2740.976175  16.475320            -8964.254079   0.00002395    up          6.020e-05           P1 (1) 
500/1   -9.187207         0.062772          487.661030   14.070074            3099.812565    0.00000064    up          4.650e-09           P1 (1) 
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/5ff0f48f-10c2-46eb-868a-cc8525313274/Ru2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5ff0f48f-10c2-46eb-868a-cc8525313274/Ru2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        4 |        0 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2598.32 K
Uncertainty = 109.02 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/5ff0f48f-10c2-46eb-868a-cc8525313274/Ru2/Dir_lammps/cost_table.out
Collected 45 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 45
Total wall time                 = 1:29:08
Total seconds                  = 5348
Total GPU hours                = 1.49
====================================
Submitted POSCAR 
Ru2
1.0
   2.7078264299999999   -0.0000000000000000    0.0000000000000000
  -1.3539132100000000    2.3450462800000000    0.0000000000000000
  -0.0000000000000000    0.0000000000000000    4.2681017800000003
Ru
2
direct
   0.3333330000000000    0.6666670000000000    0.2500000000000000 Ru
   0.6666670000000000    0.3333330000000000    0.7500000000000000 Ru

Returned Output Files

No output files have been received yet.