======================================================================================================= 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: -9.0777808800000006 0.0000000000000000 6.4575354200000001 4.5388904400000003 -7.8615912899999998 6.4575354200000001 4.5388904400000003 7.8615912899999998 6.4575354200000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.140 11.140 11.140 89.771 89.771 89.771 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -7.3439387387665894E-002 3.6719693693832947E-002 3.6719693693832947E-002 0.0000000000000000 -6.3600355393189117E-002 6.3600355393189117E-002 5.1619280678035111E-002 5.1619280678035111E-002 5.1619280678035111E-002 In SUPER-cell, number of atoms: 54 108 total: 162 POSCAR_STRCT atoms = 162 Accepted radius = 11 with 162 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps ['Ti', 'B'] elements: ['Ti', 'B'] counts: [54, 108] solid atom IDs: 1:162 liquid atom IDs: 163:324 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 = -2043.314491 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 23591.405100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -48607.625200 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -13558.025930 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 23591.405100 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 5034.195820 New scale = 1.0050000000000001 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 15883.706900 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -53944.598700 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -20148.523000 New scale = 1.0050000000000003 ============================== Iteration 4 Current scale = 1.0050000000000003 Pressure = 15883.706800 Step reduced to 0.0025 New scale = 1.0075000000000003 ============================== Iteration 5 Current scale = 1.0075000000000003 Pressure = -1809.795840 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 144905.236000 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 79456.231400 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 25971.854220 New scale = 1.0375000000000003 ============================== Iteration 4 Current scale = 1.0375000000000003 Pressure = -22204.695000 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 5 Current scale = 1.0325000000000004 Pressure = -4955.450973 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/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 = 6610.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6618.1913750849244 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 57427.709800 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 12000.877440 New scale = 1.0525000000000004 ============================== Iteration 3 Current scale = 1.0525000000000004 Pressure = -25714.159220 Step reduced to 0.005 New scale = 1.0475000000000005 ============================== Iteration 4 Current scale = 1.0475000000000005 Pressure = -9072.257030 New scale = 1.0425000000000006 ============================== Iteration 5 Current scale = 1.0425000000000006 Pressure = 2480.000224 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/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 = 10789.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10824.728381590936 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 25378.968629 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -16268.899100 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = 8198.418580 Step reduced to 0.0025 New scale = 1.0400000000000005 ============================== Iteration 4 Current scale = 1.0400000000000005 Pressure = -2830.379869 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/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 = 10428.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10425.349925706174 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: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = -3843.500330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 4790.765710 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps ['Ti', 'B'] elements: ['Ti', 'B'] counts: [54, 108] solid atom IDs: 1:162 liquid atom IDs: 163:324 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/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 2 | 0 | 2 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2451.39 K Uncertainty = 10223.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2451.3863776999997 10208.955484605154 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 2 0 2 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 1200 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = -5897.067620 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = 22289.287000 Step reduced to 0.0025 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = 5377.054638 New scale = 1.0400000000000005 ============================== Iteration 4 Current scale = 1.0400000000000005 Pressure = -1768.676457 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 899.828985 Converged! 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: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 15863.209490 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = -22967.506850 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 3 Current scale = 1.0475000000000008 Pressure = -6800.033846 New scale = 1.0425000000000009 ============================== Iteration 4 Current scale = 1.0425000000000009 Pressure = 12248.054730 Step reduced to 0.0025 New scale = 1.0450000000000008 ============================== Iteration 5 Current scale = 1.0450000000000008 Pressure = 2063.546230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = 414.776848 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = 15851.009700 New scale = 1.0550000000000008 ============================== Iteration 2 Current scale = 1.0550000000000008 Pressure = -34722.403480 Step reduced to 0.005 New scale = 1.050000000000001 ============================== Iteration 3 Current scale = 1.050000000000001 Pressure = -14037.223900 New scale = 1.045000000000001 ============================== Iteration 4 Current scale = 1.045000000000001 Pressure = 6487.535230 Step reduced to 0.0025 New scale = 1.047500000000001 ============================== Iteration 5 Current scale = 1.047500000000001 Pressure = 4012.992710 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps ['Ti', 'B'] elements: ['Ti', 'B'] counts: [54, 108] solid atom IDs: 1:162 liquid atom IDs: 163:324 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/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.out Collected 11 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 4 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 | 3 | 3 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2414.70 K Uncertainty = 10091.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2414.6968125322001 10119.173056967911 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 3 1 4 2800 0 3 3 === 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 2158.520810 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -1411.205480 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -1333.199440 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 Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 Pressure = -12966.587237 Step reduced to 0.005 New scale = 1.042500000000001 ============================== Iteration 2 Current scale = 1.042500000000001 Pressure = 10394.454370 Step reduced to 0.0025 New scale = 1.045000000000001 ============================== Iteration 3 Current scale = 1.045000000000001 Pressure = 12908.861800 New scale = 1.047500000000001 ============================== Iteration 4 Current scale = 1.047500000000001 Pressure = 3313.886228 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/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 = 2501.28 K Uncertainty = 177.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2502.3607783596171 178.59620485444054 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 2502.3607783596171 178.59620485444054 possibilities: current fit 0 2502.3607783596171 178.59620485444054 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: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 10988.152450 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -23567.117840 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = -16291.295690 New scale = 1.0400000000000007 ============================== Iteration 4 Current scale = 1.0400000000000007 Pressure = 18723.125230 Step reduced to 0.0025 New scale = 1.0425000000000006 ============================== Iteration 5 Current scale = 1.0425000000000006 Pressure = 464.562631 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 2278.633040 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps ['Ti', 'B'] elements: ['Ti', 'B'] counts: [54, 108] solid atom IDs: 1:162 liquid atom IDs: 163:324 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/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 11 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 2600 | 1 | 0 | 1 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2553.07 K Uncertainty = 6193.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2553.0743870284077 6227.1350572504853 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2600 1 0 1 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 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 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 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = -2478.607610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 2013.901000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 2795.244378 Converged! Now running full trajectory... Completed! ============================== 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 14 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 2600 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2651.42 K Uncertainty = 7120.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2651.4207840409854 7124.0041493321842 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2600 4 0 4 2800 0 4 4 current fit 1 2651.4207840409854 7124.0041493321842 possibilities: current fit 0 2651.4207840409854 7124.0041493321842 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 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 8 MD duplicate(s) at 2600.0000000000000 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 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 2600, 2600, 8 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1400 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 6297.333850 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = -29582.494980 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 3 Current scale = 1.0475000000000008 Pressure = -9178.857395 New scale = 1.0425000000000009 ============================== Iteration 4 Current scale = 1.0425000000000009 Pressure = 6069.889020 Step reduced to 0.0025 New scale = 1.0450000000000008 ============================== Iteration 5 Current scale = 1.0450000000000008 Pressure = 494.419293 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1500 ... Using scale from current temperature folder: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = 2221.965570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1600 ... Using scale from current temperature folder: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = -10623.813780 Step reduced to 0.005 New scale = 1.040000000000001 ============================== Iteration 2 Current scale = 1.040000000000001 Pressure = 11700.888858 Step reduced to 0.0025 New scale = 1.0425000000000009 ============================== Iteration 3 Current scale = 1.0425000000000009 Pressure = 6849.599830 New scale = 1.0450000000000008 ============================== Iteration 4 Current scale = 1.0450000000000008 Pressure = -14199.169885 Step reduced to 0.00125 New scale = 1.0437500000000008 ============================== Iteration 5 Current scale = 1.0437500000000008 Pressure = -869.871460 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps ['Ti', 'B'] elements: ['Ti', 'B'] counts: [54, 108] solid atom IDs: 1:162 liquid atom IDs: 163:324 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/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 7 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 2600 | 4 | 2 | 6 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2592.50 K Uncertainty = 6648.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2592.5011169123800 6665.1414577585047 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2600 4 2 6 2800 0 4 4 current fit 1 2592.5011169123800 6665.1414577585047 possibilities: current fit 1 2592.5011169123800 6654.0326441147072 possibilities: 500.00000000000000 2 0 2 1 2592.5011169123800 6579.8894795861088 1000.0000000000000 2 0 2 1 2597.1446800838085 6276.4490970174547 1000.0000000000000 2 0 2 1 2597.1446800838085 6260.0373009897712 1500.0000000000000 2 0 2 1 2589.7828760389953 5929.7091442285573 1500.0000000000000 2 0 2 1 2589.7828760389953 5908.5018223713196 2000.0000000000000 8 0 8 1 2694.2609174173213 300.26533520755169 2000.0000000000000 7 1 8 1 2566.8989894144001 9208.2010573624339 2400.0000000000000 6 2 8 1 2586.0308928730401 6623.6757354094725 2400.0000000000000 6 2 8 1 2586.0308928730401 6616.8768211753795 2600.0000000000000 8 4 12 1 2625.5144040974296 6792.3875734092644 2600.0000000000000 4 8 12 1 2494.8547799095072 96.179757472661123 2800.0000000000000 0 8 8 1 2569.4411580136202 85.382090123226632 750.00000000000000 4 0 4 1 2595.2389473898402 5872.5284318591357 1250.0000000000000 4 0 4 1 2597.7616919567599 1105.0908271616763 1750.0000000000000 4 0 4 1 2736.2640730295243 420.87203929729839 2200.0000000000000 3 1 4 1 2563.8835202952405 7470.0387788203107 2500.0000000000000 2 2 4 1 2573.4227191676200 6856.6336022991454 2700.0000000000000 1 3 4 1 2624.2998139162587 193.57690504803105 === 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 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 8 MD duplicate(s) at 2800.0000000000000 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 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 8 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1400 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 Pressure = 4249.733390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1500 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 Pressure = -4064.645643 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1600 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 Pressure = -4982.332300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1700 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 Pressure = -243.469246 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 11 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 2600 | 4 | 2 | 6 2800 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2569.56 K Uncertainty = 85.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2569.5848557497739 85.493814301467694 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2600 4 2 6 2800 0 8 8 current fit 1 2569.5848557497739 85.493814301467694 possibilities: current fit 1 2568.9597956987463 85.661511655878869 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 -8.000128 0.129691 1006.437760 8.786478 -6826.975655 0.00000041 up 3.360e-09 1500/1 -7.931021 0.193175 1499.094125 8.866462 -1447.307124 0.00000049 up 1.370e-09 2000/1 -7.617176 0.258447 2005.620210 9.192964 17625.389625 -0.00000760 down 1.690e-07 2000/2 -7.645222 0.257647 1999.417300 9.105394 26613.349250 -0.00001144 down 1.070e-06 2000/3 -7.650695 0.256942 1993.944785 9.110129 23434.942350 -0.00001202 down 6.400e-07 2000/4 -7.688131 0.256234 1988.447315 9.045983 26167.368800 -0.00001362 down 7.000e-07 2400/1 -7.530964 0.315892 2451.415560 9.444665 -5774.624931 -0.00002196 down 2.250e-06 2400/2 -7.574473 0.313285 2431.181340 9.271422 14064.033417 -0.00002040 down 2.010e-08 2400/3 -7.587329 0.314856 2443.377095 9.339161 -8100.689912 -0.00002762 down 6.810e-07 2400/4 -7.499795 0.309376 2400.843385 9.464854 -741.972068 -0.00001525 down 3.630e-06 2600/1 -7.557485 0.338855 2629.614675 9.429413 -18322.774820 -0.00002885 down 2.130e-07 2600/2 -7.476627 0.340295 2640.785120 9.510280 9527.124540 -0.00001375 down 2.310e-06 2600/3 -7.459884 0.341269 2648.347580 9.662139 -18603.427395 -0.00002089 down 1.210e-06 2600/4 -7.544839 0.341053 2646.672080 9.554405 -40373.466100 -0.00003463 down 1.080e-06 2600/5 -7.485411 0.341085 2646.920405 9.529346 3149.143093 -0.00002192 down 3.400e-06 2600/6 -7.484129 0.339255 2632.716570 9.560256 -10341.337970 -0.00002280 down 7.090e-06 2800/1 -7.386507 0.361869 2808.209470 9.710693 3177.345797 -0.00000538 down 6.770e-06 2800/2 -7.461181 0.365183 2833.921990 9.665220 -15058.992570 -0.00002444 down 6.960e-06 2800/3 -7.463787 0.361954 2808.870310 9.613442 -8644.302388 -0.00001907 down 8.530e-06 2800/4 -7.402901 0.360930 2800.919510 9.724672 -5057.337172 -0.00001686 down 4.920e-06 2800/5 -7.491077 0.365982 2840.124620 9.538495 -949.593561 -0.00002589 down 7.130e-06 2800/6 -7.404339 0.366424 2843.556970 9.686390 -910.120305 -0.00001485 down 6.950e-06 2800/7 -7.428096 0.363017 2817.119640 9.748937 -20456.771430 -0.00002628 down 1.060e-05 2800/8 -7.425191 0.367026 2848.224345 9.751922 -20329.187200 -0.00002437 down 6.120e-06 500/1 -8.066634 0.064552 500.943938 8.658039 1999.784437 0.00000017 up 8.700e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 11 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 2600 | 4 | 2 | 6 2800 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2569.13 K Uncertainty = 85.32 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/cost_table.out Collected 87 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 25 Total log files (incl. subruns) = 87 Total wall time = 109:01:23 Total seconds = 392483 Total GPU hours = 109.02 ====================================