=======================================================================================================
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:
0.0000000000000000 0.0000000000000000 12.105204980000000
4.7285431000000004 10.419514039999999 0.0000000000000000
-9.4570862000000009 5.2097570199999996 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.105 11.442 10.797 85.560 90.000 90.000
In UNIT-cell, number of atoms: 8 4 total: 12
Inverse Matrix is:
0.0000000000000000 4.2296325902157886E-002 -8.4592651804315772E-002
-0.0000000000000000 7.6779012622742226E-002 3.8389506311371113E-002
8.2609092671473289E-002 -0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 80 40 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/861bea48-985f-41f2-8b46-c05debe00bb2/Mo8C4/Dir_lammps
['Mo', 'C']
elements: ['Mo', 'C']
counts: [80, 40]
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 = -14886.940200
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 18507.855600
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 1776.383245
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 27256.041300
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -41850.314700
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -5699.417026
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 26973.794100
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 10556.315340
New scale = 1.0025
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 52071.681500
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = 2885.385750
Converged!
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 = 29598.422300
New scale = 1.0225
==============================
Iteration 2
Current scale = 1.0225
Pressure = -23528.490980
Step reduced to 0.005
New scale = 1.0175
==============================
Iteration 3
Current scale = 1.0175
Pressure = -1084.205263
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/861bea48-985f-41f2-8b46-c05debe00bb2/Mo8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/861bea48-985f-41f2-8b46-c05debe00bb2/Mo8C4/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 = 6620.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6631.3315199706685
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: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 48239.044500
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = -373.865093
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/861bea48-985f-41f2-8b46-c05debe00bb2/Mo8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/861bea48-985f-41f2-8b46-c05debe00bb2/Mo8C4/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 = 10810.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10823.546850062952
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: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 23497.379500
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = -26263.592672
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = -2041.172010
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/861bea48-985f-41f2-8b46-c05debe00bb2/Mo8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/861bea48-985f-41f2-8b46-c05debe00bb2/Mo8C4/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 = 10424.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10424.610353858117
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: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 5502.488930
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -36845.858500
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = -15994.849540
New scale = 1.0225000000000004
==============================
Iteration 4
Current scale = 1.0225000000000004
Pressure = 4055.482912
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = -1187.560340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 8031.829700
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = -39275.997480
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 2501.744677931348
STD_LMP = 179.23308490601616
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 = 2501.744677931348
STD_LMP = 179.23308490601616
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 = -12101.044430
New scale = 1.0225000000000006
==============================
Iteration 4
Current scale = 1.0225000000000006
Pressure = 5508.282340
Step reduced to 0.0025
New scale = 1.0250000000000006
==============================
Iteration 5
Current scale = 1.0250000000000006
Pressure = -9961.210150
Step reduced to 0.00125
New scale = 1.0237500000000006
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: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 8246.519680
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -38029.365600
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = -23564.569500
New scale = 1.0275000000000003
==============================
Iteration 4
Current scale = 1.0275000000000003
Pressure = 589.803083
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 3783.830036
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 10253.551437
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -35221.750070
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = -16871.067550
New scale = 1.0275000000000005
==============================
Iteration 4
Current scale = 1.0275000000000005
Pressure = 2736.791821
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/861bea48-985f-41f2-8b46-c05debe00bb2/Mo8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/861bea48-985f-41f2-8b46-c05debe00bb2/Mo8C4/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
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 3 | 1 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2415.39 K
Uncertainty = 8641.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2415.3869889735997 8627.8906564770787
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 1 4
2800 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 8729.514990
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = -50021.004900
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = -21432.283940
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = 11609.328789
Step reduced to 0.0025
New scale = 1.0200000000000002
==============================
Iteration 5
Current scale = 1.0200000000000002
Pressure = -8787.904791
Step reduced to 0.00125
New scale = 1.0187500000000003
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0187500000000003
==============================
Iteration 1
Current scale = 1.0187500000000003
Pressure = 346.703513
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0187500000000003
==============================
Iteration 1
Current scale = 1.0187500000000003
Pressure = -2555.613641
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/861bea48-985f-41f2-8b46-c05debe00bb2/Mo8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/861bea48-985f-41f2-8b46-c05debe00bb2/Mo8C4/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2501.66 K
Uncertainty = 178.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2501.7446779313482 179.23308490601616
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 0 4 4
current fit
1 2501.7446779313482 179.23308490601616
possibilities:
current fit
0 2501.7446779313482 179.23308490601616
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0237500000000006
==============================
Iteration 1
Current scale = 1.0237500000000006
Pressure = 15219.440500
New scale = 1.0337500000000006
==============================
Iteration 2
Current scale = 1.0337500000000006
Pressure = -35277.824600
Step reduced to 0.005
New scale = 1.0287500000000007
==============================
Iteration 3
Current scale = 1.0287500000000007
Pressure = -9722.625490
New scale = 1.0237500000000008
==============================
Iteration 4
Current scale = 1.0237500000000008
Pressure = 2760.216717
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0237500000000008
==============================
Iteration 1
Current scale = 1.0237500000000008
Pressure = 12057.557951
New scale = 1.0337500000000008
==============================
Iteration 2
Current scale = 1.0337500000000008
Pressure = -36286.929300
Step reduced to 0.005
New scale = 1.028750000000001
==============================
Iteration 3
Current scale = 1.028750000000001
Pressure = -11639.463410
New scale = 1.023750000000001
==============================
Iteration 4
Current scale = 1.023750000000001
Pressure = 15699.637622
Step reduced to 0.0025
New scale = 1.026250000000001
==============================
Iteration 5
Current scale = 1.026250000000001
Pressure = -16497.288980
Step reduced to 0.00125
New scale = 1.025000000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.025000000000001
==============================
Iteration 1
Current scale = 1.025000000000001
Pressure = 6459.330074
New scale = 1.035000000000001
==============================
Iteration 2
Current scale = 1.035000000000001
Pressure = -41384.127000
Step reduced to 0.005
New scale = 1.0300000000000011
==============================
Iteration 3
Current scale = 1.0300000000000011
Pressure = -11755.956680
New scale = 1.0250000000000012
==============================
Iteration 4
Current scale = 1.0250000000000012
Pressure = 4639.785506
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0250000000000012
==============================
Iteration 1
Current scale = 1.0250000000000012
Pressure = 5773.087050
New scale = 1.0350000000000013
==============================
Iteration 2
Current scale = 1.0350000000000013
Pressure = -37435.815920
Step reduced to 0.005
New scale = 1.0300000000000014
==============================
Iteration 3
Current scale = 1.0300000000000014
Pressure = -22683.538700
New scale = 1.0250000000000015
==============================
Iteration 4
Current scale = 1.0250000000000015
Pressure = 4914.300186
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0237500000000006
==============================
Iteration 1
Current scale = 1.0237500000000006
Pressure = -5673.871980
Step reduced to 0.005
New scale = 1.0187500000000007
==============================
Iteration 2
Current scale = 1.0187500000000007
Pressure = 16050.865680
Step reduced to 0.0025
New scale = 1.0212500000000007
==============================
Iteration 3
Current scale = 1.0212500000000007
Pressure = 7828.284150
New scale = 1.0237500000000006
==============================
Iteration 4
Current scale = 1.0237500000000006
Job lease expired while running. Marked failed and abandoned.
Mo8 C4 1.0 4.7285431000000004 -0.0000000000000000 0.0000000000000000 0.0000000000000000 5.2097570199999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.0526024899999999 Mo C 8 4 direct 0.2455484900000000 0.0795088700000000 0.1220236400000000 Mo 0.7455484900000000 0.9204911300000000 0.3779763600000000 Mo 0.2544515100000000 0.5795088700000000 0.3779763600000000 Mo 0.7544515100000000 0.4204911300000000 0.1220236400000000 Mo 0.2455484900000000 0.5795088700000000 0.8779763600000000 Mo 0.7455484900000000 0.4204911300000000 0.6220236400000000 Mo 0.2544515100000000 0.0795088700000000 0.6220236400000000 Mo 0.7544515100000000 0.9204911300000000 0.8779763600000000 Mo 0.5000000000000000 0.7500000000000000 0.1225193000000000 C 0.0000000000000000 0.2500000000000000 0.3774807000000000 C 0.5000000000000000 0.2500000000000000 0.8774807000000000 C 0.0000000000000000 0.7500000000000000 0.6225193000000000 C
No output files have been received yet.