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Job ef79a296-d9c7-46bd-be05-39eb20010541

Job Information

Name
Rh2O3
MLP
MatterSim-v1.0.0-5M
Space group
R-3c (167)
Materials Project
mp-aaabewwk
Status
Completed
Worker
sc032-3979191
Created
20260911 21:32:16
Updated
20260919 20:52:03

Melting Temperature

uMLIP: 1349 +/- 37 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:
   1.6339203899999999        4.2387629300000000        14.095331350000000     
  0.36729555999999980        12.724839330000000       -4.8075529600000007     
  -13.639407089999999        9.5005999999999997E-004   1.7116268300000002     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.809    13.608    13.746    94.055    89.481    93.763
In UNIT-cell, number of atoms:    4    6 total:    10
Inverse Matrix is:
   7.9008814155765578E-003  -2.6264488601952765E-003  -7.2441218686510683E-002
   2.3553679921889590E-002   7.0740150097677978E-002   4.7265530314573000E-003
   6.2946524732682252E-002  -2.0968596637546088E-002   6.9759584979120406E-003
In SUPER-cell, number of atoms:  104  156 total:  260
POSCAR_STRCT atoms = 260
Accepted radius = 14 with 260 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/ef79a296-d9c7-46bd-be05-39eb20010541/Rh4O6/Dir_lammps
['Rh', 'O']
elements: ['Rh', 'O']
counts: [104, 156]
solid atom IDs: 1:260
liquid atom IDs: 261:520
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 = 22939.980200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -22366.671400
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -2381.233181
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 77260.591400
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 36394.594530
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = 5347.509120
New scale = 1.0350000000000001
==============================
Iteration 4
Current scale = 1.0350000000000001
Pressure = -17052.136480
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 5
Current scale = 1.0300000000000002
Pressure = -5916.074863
New scale = 1.0250000000000004
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 38839.451900
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 11490.261200
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = -6935.597130
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 4
Current scale = 1.0400000000000005
Pressure = 3997.277630
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 20423.006400
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = 4255.786380
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/ef79a296-d9c7-46bd-be05-39eb20010541/Rh4O6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ef79a296-d9c7-46bd-be05-39eb20010541/Rh4O6/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 = 7584.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7602.0566345599063
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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 19961.484060
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -3224.952510
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ef79a296-d9c7-46bd-be05-39eb20010541/Rh4O6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ef79a296-d9c7-46bd-be05-39eb20010541/Rh4O6/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 = 7331.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.9873009999999 7336.5105405067598
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: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -6413.142230
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = 9100.412980
Step reduced to 0.0025
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 1349.0967790525826
STD_LMP = 35.96589937081048
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 = 1349.0967790525826
STD_LMP = 35.96589937081048
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 ===
Pressure = 3177.944530
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ef79a296-d9c7-46bd-be05-39eb20010541/Rh4O6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ef79a296-d9c7-46bd-be05-39eb20010541/Rh4O6/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 = 7350.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.6813775000001 7337.7973260645886
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 2895.688920
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -3279.266470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 4024.880710
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: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -555.032190
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 1271.409460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 1094.988438
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ef79a296-d9c7-46bd-be05-39eb20010541/Rh4O6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ef79a296-d9c7-46bd-be05-39eb20010541/Rh4O6/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        4 |        0 |        4
    1375 |        1 |        3 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
========================
Tm          = 1422.60 K
Uncertainty = 243.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1422.7384383390811 245.01642336095173
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 1 3 4
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
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 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
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: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 1329.820221
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 243.587010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 2055.458850
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
Wrote /data/qhong7/qhong7/sluschi_auto/ef79a296-d9c7-46bd-be05-39eb20010541/Rh4O6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ef79a296-d9c7-46bd-be05-39eb20010541/Rh4O6/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        4 |        0 |        4
    1375 |        1 |        3 |        4
    1500 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1349.32 K
Uncertainty = 36.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1349.3228401087117 36.068138131217573
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 1 3 4
1500 0 4 4
2000 0 1 1
 current fit
           1   1349.3228401087117        36.068138131217573     
 possibilities:
 current fit
           0   1349.3228401087117        36.068138131217573     
 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  -6.300714         0.130915          1014.752972  11.781394            9156.011900   -0.00000482   down        9.200e-07           P1 (1)
1250/1  -6.246615         0.162483          1259.442170  11.959981            6741.089639   -0.00000912   down        1.690e-06           P1 (1)
1250/2  -6.247265         0.161335          1250.546390  11.978763            2753.003579   -0.00000949   down        1.180e-06           P1 (1)
1250/3  -6.227197         0.161179          1249.337215  12.103850            -1138.841989  -0.00000580   down        2.140e-06           P1 (1)
1250/4  -6.224534         0.161505          1251.864775  12.030355            2176.338787   -0.00000552   down        1.480e-06           P1 (1)
1375/1  -6.213624         0.177219          1373.663925  12.077580            927.608030    -0.00000811   down        4.120e-06           P1 (1)
1375/2  -6.191143         0.176203          1365.789315  12.249009            -154.993923   -0.00000594   down        1.860e-06           P1 (1)
1375/3  -6.193204         0.177876          1378.761930  12.180316            822.499526    -0.00000744   down        5.790e-06           P1 (1)
1375/4  -6.190166         0.179283          1389.667225  12.270914            -2625.945290  -0.00000693   down        3.090e-06           P1 (1)
1500/1  -6.138214         0.194559          1508.076110  12.406956            -517.318853   -0.00000234   down        1.070e-05           P1 (1)
1500/2  -6.132718         0.193672          1501.195040  12.575213            -2551.322320  -0.00000270   down        4.810e-06           P1 (1)
1500/3  -6.137537         0.196132          1520.270545  12.532044            -3768.846210  -0.00000173   down        7.800e-06           P1 (1)
1500/4  -6.141764         0.198586          1539.287150  12.543706            -8823.979020  -0.00000535   down        9.110e-06           P1 (1)
2000/1  -5.877605         0.253555          1965.368310  14.050055            16530.139760  0.00001248    up          7.190e-05           P1 (1)
500/1   -6.477292         0.064846          502.638342   11.229729            -1113.677985  0.00000011    up          1.720e-08           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/ef79a296-d9c7-46bd-be05-39eb20010541/Rh4O6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ef79a296-d9c7-46bd-be05-39eb20010541/Rh4O6/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        4 |        0 |        4
    1375 |        1 |        3 |        4
    1500 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1349.10 K
Uncertainty = 35.97 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/ef79a296-d9c7-46bd-be05-39eb20010541/Rh4O6/Dir_lammps/cost_table.out
Collected 43 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 43
Total wall time                 = 2:54:01
Total seconds                  = 10441
Total GPU hours                = 2.90
====================================
Submitted POSCAR 
Rh4 O6
1.0
   4.5455456900000000   -0.0009500600000000    3.0959261300000001
   1.6366904099999999    4.2406630500000002    3.0959261300000001
  -0.0013850100000000   -0.0009500600000000    5.4997026099999999
Rh O
4 6
direct
   0.3491840600000000    0.3491840600000000    0.3491840600000000 Rh
   0.1508159400000000    0.1508159400000000    0.1508159400000000 Rh
   0.6508159400000000    0.6508159400000000    0.6508159400000000 Rh
   0.8491840600000000    0.8491840600000000    0.8491840600000000 Rh
   0.5498689700000000    0.9501310300000000    0.2500000000000000 O
   0.2500000000000000    0.5498689700000000    0.9501310300000000 O
   0.9501310300000000    0.2500000000000000    0.5498689700000000 O
   0.4501310300000000    0.0498689700000000    0.7500000000000000 O
   0.7500000000000000    0.4501310300000000    0.0498689700000000 O
   0.0498689700000000    0.7500000000000000    0.4501310300000000 O

Returned Output Files

No output files have been received yet.