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Job 6c00cb33-e300-4c4a-9999-dcf1f3c284b7

Job Information

Name
K2S2O5
MLP
MatterSim-v1.0.0-5M
Space group
P2_1/m (11)
Materials Project
mp-aaaaagia
Status
Completed
Worker
sc032-3979191
Created
20260912 02:11:30
Updated
20260919 20:50:32

Melting Temperature

uMLIP: 599 +/- 35 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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
  -6.2290820000000000       -12.787986000000000        7.5743080000000003     
   6.2290820000000000       -8.7186029999999999       -7.5743080000000003     
   12.458164000000000        1.5497399999999999        7.5743080000000003     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    16.115    13.122    14.662    87.998    99.759    85.845
In UNIT-cell, number of atoms:    4    4   10 total:    18
Inverse Matrix is:
  -1.7837477675058878E-002   3.5674955350117762E-002   5.3512433025176637E-002
  -4.6497378082595991E-002  -4.6497378082595991E-002   0.0000000000000000     
   3.8852535298530839E-002  -4.9164306195988092E-002   4.4008420747259462E-002
In SUPER-cell, number of atoms:   36   36   90 total:  162
POSCAR_STRCT atoms = 162
Accepted radius = 14 with 162 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/Dir_lammps
['K', 'S', 'O']
elements: ['K', 'S', 'O']
counts: [36, 36, 90]
solid atom IDs: 1:162
liquid atom IDs: 163:324
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 = 16822.099400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 11432.125510
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 8380.334730
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 8436.031520
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 5753.431590
New scale = 1.05
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 11260.094080
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 5068.795303
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = -2063.595468
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 1974.246180
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 11515.707100
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 8440.775375
New scale = 1.09
==============================
Iteration 3
Current scale = 1.09
Pressure = 3927.403580
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 507.78 K
Uncertainty = 8261.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8276.0899589327091
500 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
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: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 7747.949780
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = -1502.143199
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 506.77 K
Uncertainty = 3019.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 506.76979158600000 3019.2365267083087
500 1 0 1
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
625
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2510.704360
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     625 |        0 |        1 |        1
     750 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 507.08 K
Uncertainty = 2219.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.07956951500006 2216.9449363005256
500 1 0 1
625 0 1 1
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2376.365634
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2748.075770
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2058.095849
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3235.272100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 763.208710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 604.922311
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/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 |        4 |        0 |        4
     625 |        1 |        3 |        4
     750 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 609.04 K
Uncertainty = 61.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 608.53151912101885 61.472324474131433
500 4 0 4
625 1 3 4
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 4686.795129
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 695.778380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 1843.651327
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 10
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        4 |        0 |        4
     625 |        1 |        3 |        4
     750 |        0 |        4 |        4
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 598.90 K
Uncertainty = 34.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 599.18025832523438 34.004040216266112
500 4 0 4
625 1 3 4
750 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   599.18025832523438        34.004040216266112     
 possibilities:
 current fit
           0   599.18025832523438        34.004040216266112     
 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  -5.297169         0.129037          1001.364499  24.953238            3230.229204   0.00000361    up          2.850e-05           P1 (1)
1500/1  -5.211758         0.191514          1486.206825  25.835049            7630.736245   0.00000149    up          1.060e-04           P1 (1)
2000/1  -5.161428         0.258915          2009.253660  27.228134            10409.806290  -0.00000139   down        2.020e-04           P1 (1)
500/1   -5.408445         0.064339          499.286967   21.818686            -48.263190    0.00000030    up          2.490e-06           P1 (1)
500/2   -5.415677         0.064983          504.289761   21.442875            1116.918030   -0.00000137   down        3.120e-07           P1 (1)
500/3   -5.411077         0.064269          498.749224   21.424213            498.044921    -0.00000046   down        1.660e-06           P1 (1)
500/4   -5.414990         0.065201          505.980465   21.347597            1260.942665   -0.00000173   down        2.440e-07           P1 (1)
625/1   -5.385673         0.080812          627.125918   22.807537            587.855418    -0.00000046   down        6.380e-06           P1 (1)
625/2   -5.385087         0.081228          630.351670   22.400328            1304.843446   -0.00000038   down        1.810e-06           P1 (1)
625/3   -5.376818         0.080642          625.805386   22.629315            206.532259    0.00000031    up          6.070e-06           P1 (1)
625/4   -5.387066         0.080541          625.022447   22.347325            517.863022    -0.00000021   down        3.840e-06           P1 (1)
750/1   -5.357199         0.096852          751.598078   23.322693            2997.356450   0.00000028    up          1.590e-05           P1 (1)
750/2   -5.354916         0.096220          746.696199   23.361630            1076.675591   0.00000098    up          1.340e-05           P1 (1)
750/3   -5.359248         0.095870          743.979660   23.573986            -47.709140    0.00000081    up          4.920e-06           P1 (1)
750/4   -5.358461         0.096681          750.271675   23.409576            2253.189200   0.00000021    up          9.200e-06           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 10
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        4 |        0 |        4
     625 |        1 |        3 |        4
     750 |        0 |        4 |        4
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 598.96 K
Uncertainty = 34.15 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/Dir_lammps/cost_table.out
Collected 39 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 39
Total wall time                 = 2:05:09
Total seconds                  = 7509
Total GPU hours                = 2.09
====================================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 598.957294737723
STD_LMP = 34.15029424149785
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 = 598.957294737723
STD_LMP = 34.15029424149785
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 ===
Submitted POSCAR 
K4 S4 O10
1.0
   6.2290820000000000    0.0000000000000000    0.0000000000000000
   0.0000000000000000    7.1688630000000000    0.0000000000000000
   0.0000000000000000    1.5497399999999999    7.5743080000000003
K S O
4 4 10
direct
   0.2500000000000000    0.3557990000000000    0.6741200000000001 K
   0.7500000000000000    0.6442010000000000    0.3258800000000000 K
   0.2500000000000000    0.7842810000000000    0.9291790000000000 K
   0.7500000000000000    0.2157190000000000    0.0708210000000000 K
   0.2500000000000000    0.9722800000000000    0.3190980000000000 S
   0.7500000000000000    0.0277200000000000    0.6809020000000000 S
   0.2500000000000000    0.3040030000000000    0.2393560000000000 S
   0.7500000000000000    0.6959970000000000    0.7606440000000000 S
   0.2500000000000000    0.3590740000000000    0.0431660000000000 O
   0.7500000000000000    0.6409260000000000    0.9568340000000000 O
   0.5519400000000000    0.6326790000000000    0.6810850000000001 O
   0.0519400000000000    0.3673210000000000    0.3189150000000000 O
   0.4480600000000000    0.3673210000000000    0.3189150000000000 O
   0.9480600000000000    0.6326790000000000    0.6810850000000001 O
   0.5514070000000000    0.0723300000000000    0.7762920000000000 O
   0.0514070000000000    0.9276700000000000    0.2237080000000000 O
   0.9485930000000000    0.0723300000000000    0.7762920000000000 O
   0.4485930000000000    0.9276700000000000    0.2237080000000000 O

Returned Output Files

No output files have been received yet.