Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
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/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps
['Ru']
elements: ['Ru']
counts: [120]
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 = -26869.550100
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 5865.143533
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -10693.386740
Step reduced to 0.00125
New scale = 0.99625
==============================
Iteration 4
Current scale = 0.99625
Pressure = -2475.189110
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.99625
==============================
Iteration 1
Current scale = 0.99625
Pressure = 21471.223240
New scale = 1.0062499999999999
==============================
Iteration 2
Current scale = 1.0062499999999999
Pressure = -50148.616800
Step reduced to 0.005
New scale = 1.00125
==============================
Iteration 3
Current scale = 1.00125
Pressure = -14943.191500
New scale = 0.99625
==============================
Iteration 4
Current scale = 0.99625
Pressure = 21471.220260
Step reduced to 0.0025
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 3227.457926
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 78402.369400
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = 5913.242760
New scale = 1.0187499999999998
==============================
Iteration 3
Current scale = 1.0187499999999998
Pressure = -48525.813200
Step reduced to 0.005
New scale = 1.01375
==============================
Iteration 4
Current scale = 1.01375
Pressure = -23415.311210
New scale = 1.00875
==============================
Iteration 5
Current scale = 1.00875
Pressure = 5941.358960
Step reduced to 0.0025
New scale = 1.01125
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.01125
==============================
Iteration 1
Current scale = 1.01125
Pressure = 51941.978500
New scale = 1.02125
==============================
Iteration 2
Current scale = 1.02125
Pressure = -5998.082178
Step reduced to 0.005
New scale = 1.01625
==============================
Iteration 3
Current scale = 1.01625
Pressure = 22419.540080
Step reduced to 0.0025
New scale = 1.01875
==============================
Iteration 4
Current scale = 1.01875
Pressure = 8605.853850
New scale = 1.02125
==============================
Iteration 5
Current scale = 1.02125
Pressure = -6482.794079
Step reduced to 0.00125
New scale = 1.02
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/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 = 6613.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6638.3028649169019
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 = 56060.319170
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -1357.349970
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9712.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9714.3241415532957
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 51312.394400
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 8702.964620
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = -29892.202181
Step reduced to 0.005
New scale = 1.0450000000000002
==============================
Iteration 4
Current scale = 1.0450000000000002
Pressure = -12734.584740
New scale = 1.0400000000000003
==============================
Iteration 5
Current scale = 1.0400000000000003
Pressure = 7460.283170
Step reduced to 0.0025
New scale = 1.0425000000000002
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/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
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14277.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14281.631125060878
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 28874.023500
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -17905.131877
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = 2700.991839
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
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 | 1 | 0 | 1
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14379.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14412.569045856742
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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 = 1717.444230
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 = 6705.309150
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -34612.702300
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -17311.451090
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = 9947.915150
Step reduced to 0.0025
New scale = 1.0325000000000002
==============================
Iteration 5
Current scale = 1.0325000000000002
Pressure = 926.145060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -1650.006840
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 7558.918720
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = -27615.690510
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = -11907.175260
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = 7113.216060
Step reduced to 0.0025
New scale = 1.0375000000000003
==============================
Iteration 5
Current scale = 1.0375000000000003
Pressure = 2586.285108
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -752.249290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -4024.458910
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 8
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 | 1 | 3 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2477.49 K
Uncertainty = 356.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2475.7077359854234 359.22232426422528
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 3 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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 = 16841.502860
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -35455.959640
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -8081.867220
New scale = 1.0200000000000002
==============================
Iteration 4
Current scale = 1.0200000000000002
Pressure = 16675.630040
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 5
Current scale = 1.0225000000000002
Pressure = 5127.678958
New scale = 1.0250000000000001
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 1
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 8
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 | 1 | 3 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2609.08 K
Uncertainty = 242.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2609.4937057327838 242.54965062941159
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 1 3 4
3200 0 4 4
3600 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
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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 = -1618.877739
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 = 3848.849380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -3815.163117
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 8
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 | 1 | 3 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2718.30 K
Uncertainty = 105.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2718.7285590105539 105.84830938163084
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 1 3 4
3200 0 4 4
3600 0 1 1
current fit
1 2718.7285590105539 105.84830938163084
possibilities:
current fit
0 2718.7285590105539 105.84830938163084
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 -9.139903 0.126379 981.802731 14.196747 -1368.249178 0.00000060 up 2.330e-08 P1 (1)
1500/1 -9.059000 0.193056 1499.795000 14.518315 -26581.538050 0.00000319 up 4.220e-08 P1 (1)
2000/1 -8.995757 0.252486 1961.486165 14.450226 18401.628295 -0.00000556 down 5.210e-08 P1 (1)
2400/1 -8.925860 0.310664 2413.459180 14.550614 31910.509300 -0.00002916 down 4.090e-08 P1 (1)
2400/2 -8.939332 0.309859 2407.200655 14.473414 41604.615850 -0.00001570 down 2.480e-08 P1 (1)
2400/3 -8.935442 0.308189 2394.231555 14.500081 37641.344800 -0.00001556 down 1.140e-07 P1 (1)
2400/4 -8.930419 0.312246 2425.748280 14.550505 29313.654350 -0.00002872 down 8.120e-08 P1 (1)
2800/1 -8.745215 0.365027 2835.789430 15.247954 -10750.802607 -0.00002979 down 2.050e-06 P1 (1)
2800/2 -8.420446 0.355038 2758.189715 16.116608 10311.382717 0.00002733 up 6.650e-05 P1 (1)
2800/3 -8.378099 0.359019 2789.111065 16.485647 -17352.062941 0.00001473 up 6.110e-05 P1 (1)
2800/4 -8.390330 0.355502 2761.788530 16.368310 -9975.757955 0.00001921 up 6.160e-05 P1 (1)
3200/1 -8.275530 0.410270 3187.264545 16.974403 -22082.727995 0.00001900 up 1.140e-04 P1 (1)
3200/2 -8.292478 0.409879 3184.232245 16.880842 -17778.740140 0.00001640 up 1.210e-04 P1 (1)
3200/3 -8.284385 0.409031 3177.641415 16.916560 -18532.327470 0.00001489 up 9.750e-05 P1 (1)
3200/4 -8.269584 0.412989 3208.391760 16.961534 -17121.827220 0.00001713 up 1.160e-04 P1 (1)
3600/1 -8.206710 0.457291 3552.558445 17.269885 -19487.223235 0.00001746 up 1.600e-04 P1 (1)
500/1 -9.211381 0.064618 501.995922 14.031115 -916.066688 0.00000003 up 2.630e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 8
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 | 1 | 3 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2718.21 K
Uncertainty = 105.78 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/cost_table.out
Collected 68 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 68
Total wall time = 23:39:20
Total seconds = 85160
Total GPU hours = 23.66
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2718.2111081988305
STD_LMP = 105.78317505541143
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.90006617
PBE_energy_eV_per_atom = -8.98621074
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.38867292
PBE_energy_eV_per_atom = -8.53330597
DH_LMP_raw_PBE = 0.51139325 eV/atom
DH_LMP_PBE = 0.44873557 eV/atom
DH_PBE = 0.39024709 eV/atom
Cp_solid_PBE = 1.77464121e-04 eV/atom/K
Cp_liquid_PBE = 2.14146354e-04 eV/atom/K
Cp_avg_PBE = 1.95805237e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.45290477 eV/atom
MT_PBE = 2363.91772619 K
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
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