Melting Temperature Fit
Download MPFit Figure
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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)
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Generating solid with radius = 8
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -7.9028039999999997
-2.0000000002795559E-006 9.6789179999999995 1.9999999985031991E-006
6.8440300000000001 0.0000000000000000 1.9999999985031991E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
7.903 9.679 6.844 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
3.6977443298808964E-008 -0.0000000000000000 0.14611274351515116
2.6147014078973924E-008 0.10331733361105035 3.0191958137381574E-008
-0.12653736572487437 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 12 12 total: 24
POSCAR_STRCT atoms = 24
Too few atoms: 24 < 50. Increasing radius from 8 to 9
Generating solid with radius = 9
*** Generate a supercell from the current unitcell ***
The supercell is:
-3.4220129999999997 -9.6789179999999995 1.9756980000000022
2.2813439999999998 -3.2263060000000001 -7.9028039999999997
9.1253740000000008 -3.2263060000000001 3.9514039999999984
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.454 8.836 10.454 90.000 85.904 85.152
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-3.9848936772758199E-002 3.3207471962260690E-002 8.6339338356013887E-002
-8.4532376851759614E-002 -3.2873668803241288E-002 -2.3481201474630925E-002
2.3006793768158985E-002 -0.10353057195671539 3.4510190652238468E-002
In SUPER-cell, number of atoms: 22 22 total: 44
POSCAR_STRCT atoms = 44
Too few atoms: 44 < 50. Increasing radius from 9 to 10
Generating solid with radius = 10
*** Generate a supercell from the current unitcell ***
The supercell is:
1.1406710000000000 3.2263060000000001 9.8785059999999980
-10.266045000000000 0.0000000000000000 1.9756980000000022
2.0000000002795559E-006 -9.6789179999999995 3.9514000000000014
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.454 10.454 10.454 85.904 85.904 85.904
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
1.6859137113518236E-002 -9.5535258219709859E-002 5.6197123711727451E-003
3.5763677785733618E-002 3.9737218482205332E-003 -9.1396107682472458E-002
8.7602791655682244E-002 9.7336435172980292E-003 2.9200930551894086E-002
In SUPER-cell, number of atoms: 26 26 total: 52
POSCAR_STRCT atoms = 52
Accepted radius = 10 with 52 atoms
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/projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [26, 26]
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 = 22157.848800
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 14890.473000
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 8753.287550
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 2654.811300
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 14876.457090
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 9858.106920
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 5031.331400
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = 1836.817630
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 13083.048710
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 12005.587670
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 8249.162490
New scale = 1.09
==============================
Iteration 4
Current scale = 1.09
Pressure = 6899.211090
New scale = 1.1
==============================
Iteration 5
Current scale = 1.1
Pressure = 4672.062270
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 12749.994400
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 11689.206600
New scale = 1.12
==============================
Iteration 3
Current scale = 1.12
Pressure = 8655.653570
New scale = 1.1300000000000001
==============================
Iteration 4
Current scale = 1.1300000000000001
Pressure = 7677.033490
New scale = 1.1400000000000001
==============================
Iteration 5
Current scale = 1.1400000000000001
Pressure = 5677.178880
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/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 = 7594.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7608.8030213521770
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: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 6108.580150
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 3445.789050
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7600.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7611.0784356884042
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 309.653432
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/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
1125 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1154.40 K
Uncertainty = 7391.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7366.1318528575021
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3308.074270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2500.522196
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2387.855106
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3105.404600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3349.674300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3471.671780
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1187.14 K
Uncertainty = 33.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1186.9620785085601 33.808541929926598
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1186.9620785085601 33.808541929926598
possibilities:
current fit
0 1186.9620785085601 33.808541929926598
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 -3.223805 0.127191 993.542031 27.776892 -793.777564 0.00000193 up 4.570e-07
1125/1 -3.191253 0.144101 1125.634894 28.831408 1038.946681 0.00000243 up 5.590e-07
1125/2 -3.187866 0.144906 1131.927345 28.870350 473.572687 0.00000241 up 1.470e-06
1125/3 -3.191815 0.141922 1108.615615 28.743609 399.127761 0.00000343 up 1.000e-06
1125/4 -3.186013 0.144070 1125.398735 28.876893 1082.287468 0.00000279 up 4.940e-07
1250/1 -3.113341 0.157953 1233.844740 30.239014 8670.540175 0.00001487 up 7.810e-05
1250/2 -3.149646 0.156144 1219.710680 29.896093 4110.306194 0.00000570 up 7.150e-06
1250/3 -3.127255 0.155427 1214.113355 30.012583 5821.287620 0.00001121 up 3.010e-05
1250/4 -3.120211 0.158014 1234.319845 29.899321 8228.008570 0.00001404 up 4.110e-05
1500/1 -3.054331 0.190528 1488.298550 33.978037 4007.104030 0.00000346 up 1.210e-04
2000/1 -2.982975 0.257257 2009.550450 37.694264 4906.586635 0.00000085 up 2.630e-04
500/1 -3.314715 0.063336 494.745144 25.089112 -804.931109 0.00000020 up 2.950e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1187.26 K
Uncertainty = 33.81 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/cost_table.out
Collected 39 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 39
Total wall time = 2:30:36
Total seconds = 9036
Total GPU hours = 2.51
====================================
/projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [26, 26]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1187.12 K
Uncertainty = 33.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1187.2295788469787 33.771090869605935
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1187.2295788469787 33.771090869605935
possibilities:
current fit
0 1187.2295788469787 33.771090869605935
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1187.5000000000000 K
next job: 8 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1187, 1187, 4
Adaptive temp step = 100
1187
Start running job (temp, id) 1187 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2610.994640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3904.164180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2199.274715
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3301.771050
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 8
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1400 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 1350.990093
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1500 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 782.337910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1600 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 1902.289970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1700 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 1487.232138
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 8 | 0 | 8
1187 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1178.26 K
Uncertainty = 12.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1178.2428622676616 12.663706859563582
500 1 0 1
1000 1 0 1
1125 8 0 8
1187 1 3 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1178.2428622676616 12.663706859563582
possibilities:
current fit
0 1178.2428622676616 12.663706859563582
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 -3.223805 0.127191 993.542031 27.776892 -793.777564 0.00000193 up 4.570e-07
1125/1 -3.191253 0.144101 1125.634894 28.831408 1038.946681 0.00000243 up 5.590e-07
1125/2 -3.187866 0.144906 1131.927345 28.870350 473.572687 0.00000241 up 1.470e-06
1125/3 -3.191815 0.141922 1108.615615 28.743609 399.127761 0.00000343 up 1.000e-06
1125/4 -3.186013 0.144070 1125.398735 28.876893 1082.287468 0.00000279 up 4.940e-07
1125/5 -3.191951 0.143565 1121.453036 28.617296 479.868786 0.00000247 up 2.030e-07
1125/6 -3.188518 0.144485 1128.639315 28.805847 1260.138070 0.00000374 up 4.460e-08
1125/7 -3.179832 0.142244 1111.133309 28.815702 2384.464029 0.00000501 up 2.420e-07
1125/8 -3.198333 0.145376 1135.593775 28.647770 -166.921012 0.00000218 up 6.480e-07
1187/1 -3.161162 0.151211 1181.176520 29.474975 3809.641250 0.00000727 up 5.140e-06
1187/2 -3.147093 0.146807 1146.771560 29.258898 7368.532159 0.00001063 up 3.020e-05
1187/3 -3.158614 0.149839 1170.461810 29.130769 4704.044304 0.00000766 up 9.780e-06
1187/4 -3.173085 0.151252 1181.498495 29.490363 103.681905 0.00000226 up 1.510e-06
1250/1 -3.113341 0.157953 1233.844740 30.239014 8670.540175 0.00001487 up 7.810e-05
1250/2 -3.149646 0.156144 1219.710680 29.896093 4110.306194 0.00000570 up 7.150e-06
1250/3 -3.127255 0.155427 1214.113355 30.012583 5821.287620 0.00001121 up 3.010e-05
1250/4 -3.120211 0.158014 1234.319845 29.899321 8228.008570 0.00001404 up 4.110e-05
1500/1 -3.054331 0.190528 1488.298550 33.978037 4007.104030 0.00000346 up 1.210e-04
2000/1 -2.982975 0.257257 2009.550450 37.694264 4906.586635 0.00000085 up 2.630e-04
500/1 -3.314715 0.063336 494.745144 25.089112 -804.931109 0.00000020 up 2.950e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 8 | 0 | 8
1187 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1178.23 K
Uncertainty = 12.71 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/cost_table.out
Collected 55 log files
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Computational cost summary:
Number of trajectories (temp/id) = 20
Total log files (incl. subruns) = 55
Total wall time = 3:57:31
Total seconds = 14251
Total GPU hours = 3.96
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=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1178.2268635037854
STD_LMP = 12.713147066228435
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.18525902
PBE_energy_eV_per_atom = -3.18756140
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.14135340
PBE_energy_eV_per_atom = -3.14490103
DH_LMP_raw_PBE = 0.04390562 eV/atom
DH_LMP_PBE = 0.03319193 eV/atom
DH_PBE = 0.03194667 eV/atom
Cp_solid_PBE = 2.00128614e-04 eV/atom/K
Cp_liquid_PBE = 1.88674722e-04 eV/atom/K
Cp_avg_PBE = 1.94401668e-04 eV/atom/K
DeltaT_PBE = 55.11 K
DH_raw_PBE = 0.04266036 eV/atom
MT_PBE = 1134.02352473 K
Na1 Cl1 1.0 3.4220150000000000 0.0000000000000000 1.9757019999999992 1.1406710000000000 3.2263060000000001 1.9757019999999992 0.0000000000000000 0.0000000000000000 3.9514019999999999 Na Cl 1 1 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Na 0.5000000000000000 0.5000000000000000 0.5000000000000000 Cl
No output files have been received yet.