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Job 33c37e9f-909e-410a-bfff-d28ad2711346

Job Information

Name
Be2C
MLP
MatterSim-v1.0.0-5M
Space group
Fm-3m (225)
Materials Project
mp-1569
Status
Running
Worker
sc007-608694
Created
20261015 18:39:12
Updated
20261015 22:26:55

Melting Temperature

uMLIP: 2452 +/- 10437 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Thermodynamics

Method / sample set ΔH ΔS estimate
uMLIP (PBE sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
PBE
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
uMLIP (R2SCAN sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
R2SCAN
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)

ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.

ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.

Reported heat-capacity estimates

Sample set Cp,solid Cp,liquid
uMLIP (PBE sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)
uMLIP (R2SCAN sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)

Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.

uMLIP volumes at melting

Vsolid [ų/atom] Vliquid [ų/atom] ΔV [ų/atom]
— — —
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:
   5.2964237100000000        7.4902752899999996        6.1157791599999998     
   2.6482088399999997       -7.4902752899999996        7.6447329799999988     
   9.7101057799999992       -2.4967584299999999       -4.5868433999999993     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.025    11.025    11.025    85.588    87.796    87.796
In UNIT-cell, number of atoms:    2    1 total:     3
Inverse Matrix is:
   4.0049938105068079E-002   1.4303575873186475E-002   7.7239086695644832E-002
   6.4730405054343021E-002  -6.2707548972127533E-002  -1.8205462491367955E-002
   4.9548879516121774E-002   6.4413543370958309E-002  -4.4593991564509598E-002
In SUPER-cell, number of atoms:  132   66 total:  198
POSCAR_STRCT atoms = 198
Accepted radius = 11 with 198 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/33c37e9f-909e-410a-bfff-d28ad2711346/Be2C/Dir_lammps
['Be', 'C']
elements: ['Be', 'C']
counts: [132, 66]
solid atom IDs: 1:198
liquid atom IDs: 199:396
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 16543.229
Pressure trial 2: scale=1.01
Pressure = -36274.1814
Pressure trial 3: scale=1.0050000000000001
Pressure = -10083.46478
Pressure trial 4: scale=1.0000000000000002
Pressure = 16648.7723
Pressure trial 5: scale=1.0025000000000002
Pressure = 3012.527354
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=1.0025000000000002
Pressure = 50284.5205
Pressure trial 2: scale=1.0125000000000002
Pressure = -8823.727111
Pressure trial 3: scale=1.0075000000000003
Pressure = 13824.75184
Pressure trial 4: scale=1.0100000000000002
Pressure = 3544.71485
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.0100000000000002
Pressure = 133050.206
Pressure trial 2: scale=1.0200000000000002
Pressure = 85732.342
Pressure trial 3: scale=1.0300000000000002
Pressure = 51108.2893
Pressure trial 4: scale=1.0400000000000003
Pressure = 17121.701
Pressure trial 5: scale=1.0500000000000003
Pressure = -14366.449231
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0500000000000003
Pressure = 26452.886
Pressure trial 2: scale=1.0600000000000003
Pressure = 795.13269
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6624.6789768772478
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0600000000000003
Pressure = 41805.8935
Pressure trial 2: scale=1.0700000000000003
Pressure = 20319.73141
Pressure trial 3: scale=1.0800000000000003
Pressure = 1127.560758
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 2800 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 4, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10784.430200880321
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/1, step_param=1000
Pressure trial 1: scale=1.0600000000000003
Pressure = 16650.1487
Pressure trial 2: scale=1.0700000000000003
Pressure = 1288.61344
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10436.824356452911
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 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/2, step_param=1100
Pressure trial 1: scale=1.0700000000000003
Pressure = -3805.27163
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/3, step_param=1200
Pressure trial 1: scale=1.0700000000000003
Pressure = -3377.17661
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/4, step_param=1300
Pressure trial 1: scale=1.0700000000000003
Pressure = 2245.43645
Production: at most 8 blocks of 10000 steps, including the first
Submitted POSCAR 
Be2 C1
1.0
   2.6482108499999999    0.0000000000000000    1.5289447899999999
   0.8827376200000000    2.4967584299999999    1.5289447899999999
  -0.0000000000000000   -0.0000000000000000    3.0578925899999998
Be C
2 1
direct
   0.2500000000000000    0.2500000000000000    0.2500000000000000 Be
   0.7500000000000000    0.7500000000000000    0.7500000000000000 Be
  -0.0000000000000000    0.0000000000000000   -0.0000000000000000 C

Returned Output Files

Be2C/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:
   5.2964237100000000        7.4902752899999996        6.1157791599999998     
   2.6482088399999997       -7.4902752899999996        7.6447329799999988     
   9.7101057799999992       -2.4967584299999999       -4.5868433999999993     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.025    11.025    11.025    85.588    87.796    87.796
In UNIT-cell, number of atoms:    2    1 total:     3
Inverse Matrix is:
   4.0049938105068079E-002   1.4303575873186475E-002   7.7239086695644832E-002
   6.4730405054343021E-002  -6.2707548972127533E-002  -1.8205462491367955E-002
   4.9548879516121774E-002   6.4413543370958309E-002  -4.4593991564509598E-002
In SUPER-cell, number of atoms:  132   66 total:  198
POSCAR_STRCT atoms = 198
Accepted radius = 11 with 198 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/33c37e9f-909e-410a-bfff-d28ad2711346/Be2C/Dir_lammps
['Be', 'C']
elements: ['Be', 'C']
counts: [132, 66]
solid atom IDs: 1:198
liquid atom IDs: 199:396
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 16543.229
Pressure trial 2: scale=1.01
Pressure = -36274.1814
Pressure trial 3: scale=1.0050000000000001
Pressure = -10083.46478
Pressure trial 4: scale=1.0000000000000002
Pressure = 16648.7723
Pressure trial 5: scale=1.0025000000000002
Pressure = 3012.527354
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=1.0025000000000002
Pressure = 50284.5205
Pressure trial 2: scale=1.0125000000000002
Pressure = -8823.727111
Pressure trial 3: scale=1.0075000000000003
Pressure = 13824.75184
Pressure trial 4: scale=1.0100000000000002
Pressure = 3544.71485
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.0100000000000002
Pressure = 133050.206
Pressure trial 2: scale=1.0200000000000002
Pressure = 85732.342
Pressure trial 3: scale=1.0300000000000002
Pressure = 51108.2893
Pressure trial 4: scale=1.0400000000000003
Pressure = 17121.701
Pressure trial 5: scale=1.0500000000000003
Pressure = -14366.449231
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0500000000000003
Pressure = 26452.886
Pressure trial 2: scale=1.0600000000000003
Pressure = 795.13269
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6624.6789768772478
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0600000000000003
Pressure = 41805.8935
Pressure trial 2: scale=1.0700000000000003
Pressure = 20319.73141
Pressure trial 3: scale=1.0800000000000003
Pressure = 1127.560758
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 2800 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 4, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10784.430200880321
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/1, step_param=1000
Pressure trial 1: scale=1.0600000000000003
Pressure = 16650.1487
Pressure trial 2: scale=1.0700000000000003
Pressure = 1288.61344
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10436.824356452911
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 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/2, step_param=1100
Pressure trial 1: scale=1.0700000000000003
Pressure = -3805.27163
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/3, step_param=1200
Pressure trial 1: scale=1.0700000000000003
Pressure = -3377.17661
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/4, step_param=1300
Pressure trial 1: scale=1.0700000000000003
Pressure = 2245.43645
Production: at most 8 blocks of 10000 steps, including the first
slurm.65723623.out 
SLUSCHI_MLP=MatterSim-v1.0.0-5M
SLUSCHI_CONDA_ENV=chgnet
Thu Oct 15 19:04:41 2026       
+-----------------------------------------------------------------------------------------+
| NVIDIA-SMI 615.71.09              KMD Version: 615.71.09     CUDA UMD Version: 13.4     |
+-----------------------------------------+------------------------+----------------------+
| GPU  Name                 Persistence-M | Bus-Id          Disp.A | Volatile Uncorr. ECC |
| Fan  Temp   Perf          Pwr:Usage/Cap |           Memory-Usage | GPU-Util  Compute M. |
|                                         |                        |               MIG M. |
|=========================================+========================+======================|
|   0  NVIDIA A100-SXM4-80GB          On  |   00000000:01:00.0 Off |                    0 |
| N/A   38C    P0            121W /  500W |       0MiB /  81920MiB |      0%      Default |
|                                         |                        |             Disabled |
+-----------------------------------------+------------------------+----------------------+

+-----------------------------------------------------------------------------------------+
| Processes:                                                                              |
|  GPU   GI   CI              PID   Type   Process name                        GPU Memory |
|        ID   ID                                                               Usage      |
|=========================================================================================|
|  No running processes found                                                             |
+-----------------------------------------------------------------------------------------+
SLUSCHI_MLP=MatterSim-v1.0.0-5M
/data/qhong7/qhong7/sluschi_auto/33c37e9f-909e-410a-bfff-d28ad2711346/POSCAR
POSCAR
None
/data/qhong7/qhong7/sluschi_auto/33c37e9f-909e-410a-bfff-d28ad2711346/POSCAR_Be2C
POSCAR_Be2C
<re.Match object; span=(0, 11), match='POSCAR_Be2C'>
/data/qhong7/qhong7/sluschi_auto/33c37e9f-909e-410a-bfff-d28ad2711346/job.json
job.json
None
/data/qhong7/qhong7/sluschi_auto/33c37e9f-909e-410a-bfff-d28ad2711346/jobsub_gpu_sol
jobsub_gpu_sol
None
/data/qhong7/qhong7/sluschi_auto/33c37e9f-909e-410a-bfff-d28ad2711346/slurm.65723623.err
slurm.65723623.err
None
/data/qhong7/qhong7/sluschi_auto/33c37e9f-909e-410a-bfff-d28ad2711346/slurm.65723623.out
slurm.65723623.out
None
/data/qhong7/qhong7/sluschi_auto/33c37e9f-909e-410a-bfff-d28ad2711346/submit_stderr.log
submit_stderr.log
None
/data/qhong7/qhong7/sluschi_auto/33c37e9f-909e-410a-bfff-d28ad2711346/submit_stdout.log
submit_stdout.log
None
Preparing /data/qhong7/qhong7/sluschi_auto/33c37e9f-909e-410a-bfff-d28ad2711346/Be2C from POSCAR_Be2C
Selected MLP: MatterSim-v1.0.0-5M
  Running: /data/qhong7/qhong7/sluschi_lammps/src/SLUSCHI_lammps
  Submitted successfully: /data/qhong7/qhong7/sluschi_auto/33c37e9f-909e-410a-bfff-d28ad2711346/Be2C
All jobs processed.
launch_sluschi.py finished. Monitoring FlagStop.out...
submit_stderr.log 
sbatch: Default cpus_per_task applied: 1
sbatch: Default memory applied: 24000 MB per GPU
submit_stdout.log 
65723623