======================================================================================================= 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 -10.797829260000000 -6.2341274700000007 8.8163902800000002 0.0000000000000000 8.3121739800000007 5.8775935199999996 -2.0400000000364571E-006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.798 10.798 10.180 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -1.5152625779434516E-008 -5.3469106537282457E-002 8.0203659805923699E-002 -1.0714521205860556E-008 7.5616749368719052E-002 5.6712534598756872E-002 -9.2611206930678938E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 36 72 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps ['Zr', 'O'] elements: ['Zr', 'O'] counts: [36, 72] solid atom IDs: 1:108 liquid atom IDs: 109:216 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 = 33638.829100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -11749.342970 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 11138.292090 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = -1283.271540 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 35555.041700 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -9700.952819 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = 10275.802060 Step reduced to 0.0025 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -473.499100 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 27842.068030 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -9839.666460 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 14112.090280 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = -2342.815268 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 43898.328510 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = 20234.039500 New scale = 1.0425000000000002 ============================== Iteration 3 Current scale = 1.0425000000000002 Pressure = -15253.803160 Step reduced to 0.005 New scale = 1.0375000000000003 ============================== Iteration 4 Current scale = 1.0375000000000003 Pressure = 8378.719130 Step reduced to 0.0025 New scale = 1.0400000000000003 ============================== Iteration 5 Current scale = 1.0400000000000003 Pressure = -4457.336724 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/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 = 6618.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6615.7017071497330 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: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 46672.283700 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = 33156.761000 New scale = 1.0600000000000003 ============================== Iteration 3 Current scale = 1.0600000000000003 Pressure = 16024.240000 New scale = 1.0700000000000003 ============================== Iteration 4 Current scale = 1.0700000000000003 Pressure = -4850.829890 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/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 = 10801.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10803.268132735879 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: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 37902.631400 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = 21930.843300 New scale = 1.0600000000000003 ============================== Iteration 3 Current scale = 1.0600000000000003 Pressure = 8147.206930 New scale = 1.0700000000000003 ============================== Iteration 4 Current scale = 1.0700000000000003 Pressure = -3201.371468 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 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 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10864.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10848.032853577608 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === 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 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 2754.046220 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -5780.139770 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = 9122.732030 Step reduced to 0.0025 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = 3234.517756 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -333.591908 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = -3814.882100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = -8824.404600 Step reduced to 0.005 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = -2885.807940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0650000000000004 ============================== Iteration 1 Current scale = 1.0650000000000004 Pressure = 12570.818100 New scale = 1.0750000000000004 ============================== Iteration 2 Current scale = 1.0750000000000004 Pressure = -10376.646770 Step reduced to 0.005 New scale = 1.0700000000000005 ============================== Iteration 3 Current scale = 1.0700000000000005 Pressure = -11783.012010 New scale = 1.0650000000000006 ============================== Iteration 4 Current scale = 1.0650000000000006 Pressure = -13867.632260 New scale = 1.0600000000000007 ============================== Iteration 5 Current scale = 1.0600000000000007 Pressure = 6825.884630 Step reduced to 0.0025 New scale = 1.0625000000000007 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/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 1500 | 1 | 0 | 1 2000 | 3 | 1 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2102.70 K Uncertainty = 320.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2104.6542453851634 323.71536184176716 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 3 1 4 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -34352.579850 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = -20267.739620 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = -4098.438830 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = -20456.714890 Step reduced to 0.005 New scale = 1.0575000000000008 ============================== Iteration 2 Current scale = 1.0575000000000008 Pressure = -19184.245650 New scale = 1.0525000000000009 ============================== Iteration 3 Current scale = 1.0525000000000009 Pressure = -2672.342790 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps ['Zr', 'O'] elements: ['Zr', 'O'] counts: [36, 72] solid atom IDs: 1:108 liquid atom IDs: 109:216 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/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 2000 | 3 | 1 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2082.85 K Uncertainty = 165.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2082.9691895387391 166.22623481314008 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 3 1 4 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -10894.497921 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 274.511177 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = -18500.781874 Step reduced to 0.005 New scale = 1.0575000000000008 ============================== Iteration 2 Current scale = 1.0575000000000008 Pressure = -15355.583680 New scale = 1.0525000000000009 ============================== Iteration 3 Current scale = 1.0525000000000009 Pressure = -5380.417980 New scale = 1.047500000000001 ============================== Iteration 4 Current scale = 1.047500000000001 Pressure = 3513.089900 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 3 | 1 | 4 2200 | 1 | 0 | 1 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2144.14 K Uncertainty = 612.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2144.1403542778003 612.76478666140565 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 3 1 4 2200 1 0 1 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -10753.109690 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = 9882.674597 Step reduced to 0.0025 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = -702.493918 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 11747.956630 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -12032.281700 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = -6708.070110 New scale = 1.0300000000000007 ============================== Iteration 4 Current scale = 1.0300000000000007 Pressure = 13414.603199 Step reduced to 0.0025 New scale = 1.0325000000000006 ============================== Iteration 5 Current scale = 1.0325000000000006 Pressure = -305.501853 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 1093.349336 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 Pressure = -10887.089190 Step reduced to 0.005 New scale = 1.042500000000001 ============================== Iteration 2 Current scale = 1.042500000000001 Pressure = 4236.393876 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.042500000000001 ============================== Iteration 1 Current scale = 1.042500000000001 Pressure = -1083.110871 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.042500000000001 ============================== Iteration 1 Current scale = 1.042500000000001 Pressure = 3395.006620 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2247.40 K Uncertainty = 689.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2247.4044714330398 681.17418174616193 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 3 1 4 2200 4 0 4 2400 0 4 4 2800 0 1 1 current fit 1 2247.4044714330398 681.17418174616193 possibilities: current fit 0 2247.4044714330398 681.17418174616193 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 8 MD duplicate(s) at 2200.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2200, 2200, 8 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1400 ... Using scale from current temperature folder: 1.042500000000001 ============================== Iteration 1 Current scale = 1.042500000000001 Pressure = 11310.943250 New scale = 1.052500000000001 ============================== Iteration 2 Current scale = 1.052500000000001 Pressure = 118.883630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1500 ... Using scale from current temperature folder: 1.052500000000001 ============================== Iteration 1 Current scale = 1.052500000000001 Pressure = 15790.515150 New scale = 1.062500000000001 ============================== Iteration 2 Current scale = 1.062500000000001 Pressure = -8151.021700 Step reduced to 0.005 New scale = 1.0575000000000012 ============================== Iteration 3 Current scale = 1.0575000000000012 Pressure = -1157.491070 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps ['Zr', 'O'] elements: ['Zr', 'O'] counts: [36, 72] solid atom IDs: 1:108 liquid atom IDs: 109:216 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/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 4 | 1 | 5 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2324.62 K Uncertainty = 287.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2323.6906515432165 284.18842746453447 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 3 1 4 2200 4 1 5 2400 0 4 4 2800 0 1 1 current fit 1 2323.6906515432165 284.18842746453447 possibilities: current fit 1 2324.3933924935018 288.83956809391731 possibilities: 500.00000000000000 2 0 2 1 2323.1883034801563 285.31547700970498 1000.0000000000000 2 0 2 1 2316.8496537822157 267.44650290737309 1000.0000000000000 2 0 2 1 2316.7607035586771 266.66643724945476 1500.0000000000000 2 0 2 1 2303.2758592863588 231.05584866528230 1500.0000000000000 2 0 2 1 2303.2020464909156 229.35606511634268 1750.0000000000000 2 0 2 1 2298.0331923435851 214.05022421737797 1750.0000000000000 2 0 2 1 2296.1575047514998 211.04680915619446 1875.0000000000000 8 0 8 1 2270.3947962907309 133.25272826074848 1875.0000000000000 7 1 8 1 2190.7797624930968 7337.6339205381519 2000.0000000000000 6 2 8 1 2200.6268090774638 583.66821802108211 2000.0000000000000 7 1 8 1 2282.4466652987535 136.88879186459542 2200.0000000000000 8 2 10 1 2258.5711768102956 656.44676900312618 2200.0000000000000 4 6 10 1 2145.9320537301005 70.280583611167685 2400.0000000000000 0 8 8 1 2201.8820241134572 67.969429447742087 2400.0000000000000 3 5 8 1 2331.9536758763079 7883.2478713433475 2800.0000000000000 0 2 2 1 2258.4809311130898 128.43395393713826 750.00000000000000 4 0 4 1 2316.4190677188344 266.52722489466026 1250.0000000000000 4 0 4 1 2291.6134422212081 199.46038050820735 1625.0000000000000 4 0 4 1 2273.9572611740273 154.52403976824127 1812.5000000000000 4 0 4 1 2270.4300244437886 137.79994218866568 1937.5000000000000 3 1 4 1 2192.4092018356637 6263.4620724505394 2100.0000000000000 3 1 4 1 2335.3604029298658 296.27492384580751 2300.0000000000000 1 3 4 1 2229.2438648327443 94.220165456644835 2600.0000000000000 0 4 4 1 2220.7141382428367 76.008922385257293 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 2 MD duplicate(s) at 2800.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 2 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = 62.975560 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 4 | 1 | 5 2400 | 0 | 4 | 4 2800 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2259.01 K Uncertainty = 128.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2258.3966327428811 128.57059739655077 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 3 1 4 2200 4 1 5 2400 0 4 4 2800 0 2 2 current fit 1 2258.3966327428811 128.57059739655077 possibilities: current fit 1 2258.8058667204095 130.04380541669926 possibilities: 500.00000000000000 2 0 2 1 2258.9463791093499 129.03244393604319 1000.0000000000000 2 0 2 1 2259.0469096694819 129.02818159484264 1000.0000000000000 2 0 2 1 2258.8506351103388 128.92386568512569 1500.0000000000000 2 0 2 1 2257.1832880866032 124.65021536849390 1500.0000000000000 2 0 2 1 2256.8734423271794 124.84358910352105 1750.0000000000000 2 0 2 1 2256.1880495211249 120.59433331252957 1750.0000000000000 2 0 2 1 2256.5437341123716 120.97132014188254 1875.0000000000000 8 0 8 1 2253.1751489023395 100.24999568199362 1875.0000000000000 7 1 8 1 2335.2678433163060 351.15627045584063 2000.0000000000000 6 2 8 1 2262.0251166323383 161.01304908184952 2000.0000000000000 7 1 8 1 2262.4457607422255 98.944108872301854 2200.0000000000000 8 2 10 1 2315.0236807556189 152.56512900792174 2200.0000000000000 4 6 10 1 2144.2433634959852 66.662228143426162 2400.0000000000000 0 8 8 1 2200.5660109301512 66.111707110280705 2400.0000000000000 3 5 8 1 2317.8994093484080 6703.4584845800691 2800.0000000000000 0 4 4 1 2235.8470288943909 89.507208138138850 750.00000000000000 4 0 4 1 2258.9018676086630 128.35894618127074 1250.0000000000000 4 0 4 1 2255.7292022890188 121.47204930907004 1625.0000000000000 4 0 4 1 2251.4918341552202 109.73077579069209 1812.5000000000000 4 0 4 1 2251.6752356104766 102.99492732337099 1937.5000000000000 3 1 4 1 2282.7184463401018 216.43022693942530 2100.0000000000000 3 1 4 1 2263.6688925046960 128.93853712479196 2300.0000000000000 1 3 4 1 2221.6842453406693 80.453761727860382 2600.0000000000000 0 4 4 1 2219.0195819851051 73.688046204317445 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = -823.456490 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = 9150.139240 New scale = 1.0800000000000003 ============================== Iteration 2 Current scale = 1.0800000000000003 Pressure = -7202.801670 Step reduced to 0.005 New scale = 1.0750000000000004 ============================== Iteration 3 Current scale = 1.0750000000000004 Pressure = -3975.164970 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 4 | 1 | 5 2400 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2235.21 K Uncertainty = 89.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2235.2768501200426 89.348028489578553 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 3 1 4 2200 4 1 5 2400 0 4 4 2800 0 4 4 current fit 1 2235.2768501200426 89.348028489578553 possibilities: current fit 1 2235.8292664749806 90.028368805267490 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 -9.320882 0.127240 988.947264 12.175697 -949.143934 0.00000021 up 1.020e-07 1500/1 -9.252692 0.194126 1508.808010 12.341657 4699.264255 -0.00000131 down 4.360e-09 1750/1 -9.216131 0.229552 1784.152935 12.487070 3083.399680 -0.00000441 down 9.470e-09 1875/1 -9.177674 0.242530 1885.023910 12.505890 11685.521980 -0.00000268 down 4.170e-08 1875/2 -9.188304 0.240209 1866.979125 12.511848 11334.015320 -0.00000131 down 1.260e-08 1875/3 -9.184416 0.241055 1873.557185 12.478755 13434.878934 -0.00000148 down 1.210e-07 1875/4 -9.185926 0.239251 1859.536195 12.477439 14702.859507 -0.00000605 down 2.130e-07 2000/1 -9.151542 0.255231 1983.738185 12.557450 14820.816010 -0.00000680 down 3.340e-07 2000/2 -9.161412 0.265098 2060.423890 12.582415 12190.962405 -0.00001058 down 2.010e-08 2000/3 -9.107787 0.261804 2034.820515 13.026678 -8659.715027 -0.00000402 down 3.510e-06 2000/4 -9.156247 0.256207 1991.325570 12.529897 15668.024060 -0.00000610 down 1.860e-07 2200/1 -9.118280 0.286020 2223.035615 12.776954 3063.121820 -0.00001184 down 9.250e-08 2200/2 -9.105567 0.282837 2198.301295 12.766567 12184.924235 -0.00000765 down 3.480e-07 2200/3 -9.123587 0.282299 2194.118100 12.704214 13225.592810 -0.00000625 down 5.830e-07 2200/4 -9.113306 0.284550 2211.613655 12.774331 10116.143976 -0.00000764 down 6.300e-07 2200/5 -8.989042 0.283776 2205.596455 14.321253 9700.176105 0.00000397 up 6.700e-06 2400/1 -8.928729 0.305623 2375.397380 15.290013 2874.899720 0.00000179 up 3.050e-05 2400/2 -8.922363 0.305470 2374.212445 15.027075 11547.907845 0.00000589 up 1.740e-05 2400/3 -8.935059 0.308042 2394.203370 14.537891 17550.437135 0.00000714 up 2.990e-05 2400/4 -8.924091 0.303117 2355.923405 14.871970 10389.672203 0.00000520 up 3.710e-05 2800/1 -8.829481 0.356450 2770.443660 15.526068 13790.349622 0.00000489 up 5.660e-05 2800/2 -8.842425 0.353312 2746.054255 15.439275 16288.113056 0.00000251 up 3.340e-05 2800/3 -8.850933 0.363929 2828.572095 15.384176 17862.800690 0.00000404 up 4.040e-05 2800/4 -8.831689 0.361314 2808.247260 15.776446 6017.887050 0.00000463 up 3.700e-05 500/1 -9.390153 0.064481 501.163508 11.961395 -1430.392349 0.00000010 up 8.560e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 4 | 1 | 5 2400 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2235.09 K Uncertainty = 89.50 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/cost_table.out Collected 92 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 25 Total log files (incl. subruns) = 92 Total wall time = 62:26:27 Total seconds = 224787 Total GPU hours = 62.44 ==================================== === PBE correction === N rows with PBE energy = 13 MT_LMP = 2235.0945462253644 STD_LMP = 89.5029377526088 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.13795403 PBE_energy_eV_per_atom = -9.23194429 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.96820818 PBE_energy_eV_per_atom = -9.05174687 DH_LMP_raw_PBE = 0.16974586 eV/atom DH_LMP_PBE = 0.12707886 eV/atom DH_PBE = 0.13753043 eV/atom Cp_solid_PBE = 1.53163574e-04 eV/atom/K Cp_liquid_PBE = 3.46206233e-04 eV/atom/K Cp_avg_PBE = 2.29745362e-04 eV/atom/K DeltaT_PBE = 185.71 K DH_raw_PBE = 0.18019742 eV/atom MT_PBE = 2418.91933871 K