======================================================================================================= 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 -10.908020080000000 0.0000000000000000 10.908020080000000 0.0000000000000000 10.908020080000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.908 10.908 10.908 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 9.1675665488873945E-002 0.0000000000000000 9.1675665488873945E-002 -0.0000000000000000 -9.1675665488873945E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 32 64 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps ['U', 'O'] elements: ['U', 'O'] counts: [32, 64] solid atom IDs: 1:96 liquid atom IDs: 97:192 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 = -3077.782714 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 = 41447.062800 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -3697.677824 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 40054.907300 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -5553.648050 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 3 Current scale = 1.0150000000000001 Pressure = 12243.918280 Step reduced to 0.0025 New scale = 1.0175 ============================== Iteration 4 Current scale = 1.0175 Pressure = 5215.332614 New scale = 1.02 ============================== Iteration 5 Current scale = 1.02 Pressure = -3989.584039 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 42301.028730 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 29601.005000 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = -1640.112228 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/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 = 6608.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6618.6137417004211 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 35973.388400 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 23549.829400 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = 2529.713902 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/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 = 10818.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10812.820061575887 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 7068.218254 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = -6770.806790 Step reduced to 0.005 New scale = 1.0450000000000002 ============================== Iteration 3 Current scale = 1.0450000000000002 Pressure = -1444.981120 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/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 = 10398.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10439.612324278325 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: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -2879.231020 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 8213.200016 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = 2366.357170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = -20721.662734 Step reduced to 0.005 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = 1263.349880 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: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 6980.016740 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = -11549.690580 Step reduced to 0.005 New scale = 1.0650000000000002 ============================== Iteration 3 Current scale = 1.0650000000000002 Pressure = 6887.992540 Step reduced to 0.0025 New scale = 1.0675000000000001 ============================== Iteration 4 Current scale = 1.0675000000000001 Pressure = -5679.360720 Step reduced to 0.00125 New scale = 1.0662500000000001 ============================== Iteration 5 Current scale = 1.0662500000000001 Pressure = -11157.798840 New scale = 1.0650000000000002 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = -8858.861330 Step reduced to 0.005 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = 10435.575800 Step reduced to 0.0025 New scale = 1.0625000000000002 ============================== Iteration 3 Current scale = 1.0625000000000002 Pressure = 9848.428600 New scale = 1.0650000000000002 ============================== Iteration 4 Current scale = 1.0650000000000002 Pressure = 1800.200900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 5798.608300 New scale = 1.0750000000000002 ============================== Iteration 2 Current scale = 1.0750000000000002 Pressure = -4788.780490 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2415.39 K Uncertainty = 8653.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2415.3869889735997 8683.6727134155990 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 3 1 4 2800 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 9592.484440 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = -23080.041260 Step reduced to 0.005 New scale = 1.0450000000000002 ============================== Iteration 3 Current scale = 1.0450000000000002 Pressure = -14980.497870 New scale = 1.0400000000000003 ============================== Iteration 4 Current scale = 1.0400000000000003 Pressure = 6437.010440 Step reduced to 0.0025 New scale = 1.0425000000000002 ============================== Iteration 5 Current scale = 1.0425000000000002 Pressure = -6443.177567 Step reduced to 0.00125 New scale = 1.0412500000000002 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0412500000000002 ============================== Iteration 1 Current scale = 1.0412500000000002 Pressure = 12553.686550 New scale = 1.0512500000000002 ============================== Iteration 2 Current scale = 1.0512500000000002 Pressure = -7565.415180 Step reduced to 0.005 New scale = 1.0462500000000003 ============================== Iteration 3 Current scale = 1.0462500000000003 Pressure = -2091.614771 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = -3426.255479 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/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 = 2502.81 K Uncertainty = 179.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2501.6204598448612 178.03890298287570 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 0 4 4 current fit 1 2501.6204598448612 178.03890298287570 possibilities: current fit 0 2501.6204598448612 178.03890298287570 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: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 12642.013660 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = -22440.229330 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = 6409.930160 Step reduced to 0.0025 New scale = 1.0575000000000003 ============================== Iteration 4 Current scale = 1.0575000000000003 Pressure = -1032.915820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = -14516.945130 Step reduced to 0.005 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = 20608.248200 Step reduced to 0.0025 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = -2666.562268 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 14337.602280 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = 1283.618900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0650000000000004 ============================== Iteration 1 Current scale = 1.0650000000000004 Pressure = -2589.356280 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 3563.174800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 12510.243360 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = -16842.427917 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = -2352.348300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -2891.005840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 2273.178410 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/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 2000 | 4 | 0 | 4 2400 | 6 | 2 | 8 2600 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2639.53 K Uncertainty = 325.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2640.3713843318997 328.38596490827990 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 6 2 8 2600 2 2 4 2800 0 4 4 current fit 1 2640.3713843318997 328.38596490827990 possibilities: current fit 1 2637.8197990055323 321.94314765192632 possibilities: 500.00000000000000 2 0 2 1 2639.6802520505084 327.63913961582102 1000.0000000000000 2 0 2 1 2629.7502712163155 300.33971259980478 1000.0000000000000 2 0 2 1 2631.8796170234409 304.77758614794436 1500.0000000000000 2 0 2 1 2612.5839638916987 255.56683133437241 1500.0000000000000 2 0 2 1 2614.1049700726726 257.34512274939431 2000.0000000000000 8 0 8 1 2571.0927188291480 136.09406837780344 2000.0000000000000 7 1 8 1 2515.3186677129197 7690.5384444037090 2400.0000000000000 12 4 16 1 2652.1658935319151 313.18549299945607 2400.0000000000000 12 4 16 1 2651.4246114266757 313.26205967864013 2600.0000000000000 4 4 8 1 2646.9562478563857 297.62329484463675 2600.0000000000000 3 5 8 1 2531.8247636307447 105.31811698427936 2800.0000000000000 0 8 8 1 2516.5455824554665 73.963275183359386 750.00000000000000 4 0 4 1 2628.0925797245764 297.02212997187632 1250.0000000000000 4 0 4 1 2600.7318938954268 222.61209752794085 1750.0000000000000 4 0 4 1 2577.3911453630717 159.20244201897023 2200.0000000000000 3 1 4 1 2508.9619106603609 6289.7545262276053 2500.0000000000000 2 2 4 1 2598.4264828009391 237.11761109303333 2700.0000000000000 1 3 4 1 2552.8055799044846 115.29721501051947 === 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: 2 MD duplicate(s) at 1500.0000000000000 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 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 584.691920 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 2 | 0 | 2 2000 | 4 | 0 | 4 2400 | 6 | 2 | 8 2600 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2613.26 K Uncertainty = 256.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2611.8723129567452 254.04139439071420 500 1 0 1 1000 1 0 1 1500 2 0 2 2000 4 0 4 2400 6 2 8 2600 2 2 4 2800 0 4 4 current fit 1 2611.8723129567452 254.04139439071420 possibilities: current fit 1 2613.6999570306725 255.84782678906521 possibilities: 500.00000000000000 2 0 2 1 2613.6354526993114 257.95042963676514 1000.0000000000000 2 0 2 1 2610.0435245602935 247.72760450618216 1000.0000000000000 2 0 2 1 2609.1004441585692 247.82148602791975 1500.0000000000000 4 0 4 1 2593.2159914615986 202.66268540284548 1500.0000000000000 4 0 4 1 2593.7738269559964 204.07198276124123 2000.0000000000000 8 0 8 1 2570.0560400555833 133.41749510605263 2000.0000000000000 7 1 8 1 2501.1783832861338 7327.6209283315293 2400.0000000000000 12 4 16 1 2630.8010369693434 260.16531852277103 2400.0000000000000 12 4 16 1 2630.7704686652605 260.30255375938685 2600.0000000000000 4 4 8 1 2621.9072150104207 232.26656172207947 2600.0000000000000 3 5 8 1 2530.6283209723933 101.67335849077031 2800.0000000000000 0 8 8 1 2516.7366833378201 73.050544569162597 750.00000000000000 4 0 4 1 2609.3933362721727 247.13473891659876 1250.0000000000000 4 0 4 1 2593.6052596937725 203.65750965162619 1750.0000000000000 4 0 4 1 2575.8165458215240 154.63628050526694 2200.0000000000000 3 1 4 1 2516.9601667699890 5431.8886815056330 2500.0000000000000 2 2 4 1 2583.4451933129581 197.30125509059346 2700.0000000000000 1 3 4 1 2551.3442371215037 110.37871521136465 === 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: 1.0750000000000002 ============================== Iteration 1 Current scale = 1.0750000000000002 Pressure = -14053.177609 Step reduced to 0.005 New scale = 1.0700000000000003 ============================== Iteration 2 Current scale = 1.0700000000000003 Pressure = 339.359070 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1500 ... Using scale from current temperature folder: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = -10878.627332 Step reduced to 0.005 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = -1975.959880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1600 ... Using scale from current temperature folder: 1.0650000000000004 ============================== Iteration 1 Current scale = 1.0650000000000004 Pressure = 1239.825540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1700 ... Using scale from current temperature folder: 1.0650000000000004 ============================== Iteration 1 Current scale = 1.0650000000000004 Pressure = 9784.970100 New scale = 1.0750000000000004 ============================== Iteration 2 Current scale = 1.0750000000000004 Pressure = 652.397760 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 2 | 0 | 2 2000 | 4 | 0 | 4 2400 | 6 | 2 | 8 2600 | 2 | 2 | 4 2800 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2516.49 K Uncertainty = 73.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2516.9050349308104 73.391859457152108 500 1 0 1 1000 1 0 1 1500 2 0 2 2000 4 0 4 2400 6 2 8 2600 2 2 4 2800 0 8 8 current fit 1 2516.9050349308104 73.391859457152108 possibilities: current fit 1 2516.3342761418535 73.238191151272332 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 -10.215928 0.129035 1003.482980 13.821721 -11034.930165 0.00000123 up 4.220e-08 1500/1 -10.144141 0.193754 1506.792755 13.968348 8109.324275 -0.00000227 down 6.210e-08 1500/2 -10.145180 0.193661 1506.073205 13.930741 10946.541400 -0.00000342 down 1.880e-08 2000/1 -10.046212 0.260013 2022.079330 14.321652 13827.761300 -0.00001123 down 2.610e-08 2000/2 -10.030215 0.261644 2034.761010 14.525110 3350.128927 -0.00001909 down 2.790e-09 2000/3 -10.047703 0.258370 2009.299790 14.290929 17709.343300 -0.00001674 down 2.880e-08 2000/4 -9.836071 0.260937 2029.262120 16.210367 -17526.445255 0.00000191 up 1.120e-06 2400/1 -9.856697 0.305537 2376.109950 15.343187 2289.749243 0.00000141 up 2.920e-07 2400/2 -9.814658 0.309804 2409.299985 15.830675 -10143.921084 -0.00000083 down 5.580e-08 2400/3 -9.719084 0.306718 2385.297320 16.814951 5585.302813 0.00000662 up 1.280e-05 2400/4 -9.838624 0.307390 2390.519775 15.656643 -12278.923481 -0.00000570 down 8.040e-07 2400/5 -9.843807 0.308352 2398.001920 15.547090 -8462.236676 -0.00000625 down 2.500e-07 2400/6 -9.801918 0.311030 2418.827730 15.834923 -4415.947765 -0.00000036 down 8.320e-06 2400/7 -9.873840 0.311844 2425.164160 15.350102 -681.603749 -0.00001344 down 7.040e-08 2400/8 -9.808497 0.311221 2420.314505 15.816941 -12474.902046 -0.00000465 down 6.200e-08 2600/1 -9.729622 0.330723 2571.976800 16.261350 -3231.417350 0.00000105 up 2.050e-06 2600/2 -9.780270 0.337731 2626.476460 15.911949 -5596.828730 -0.00000229 down 2.440e-07 2600/3 -9.640890 0.335748 2611.055610 17.507921 10186.648285 0.00000675 up 6.400e-05 2600/4 -9.636414 0.338385 2631.569365 17.804874 6489.728379 0.00000272 up 5.620e-05 2800/1 -9.622534 0.357043 2776.665215 16.698867 25820.942587 0.00001614 up 3.830e-05 2800/2 -9.605287 0.359640 2796.861765 17.699183 9549.256499 0.00000484 up 6.160e-05 2800/3 -9.591067 0.358596 2788.741105 17.884688 11403.779252 0.00000402 up 6.360e-05 2800/4 -9.600105 0.359146 2793.024020 17.920226 12053.946332 0.00000497 up 6.490e-05 2800/5 -9.592186 0.358809 2790.401205 17.846457 6825.555105 0.00000802 up 4.060e-05 2800/6 -9.605855 0.363327 2825.537295 17.613295 12744.503540 0.00000388 up 5.650e-05 2800/7 -9.606605 0.365419 2841.807575 17.521479 12863.819590 0.00000740 up 5.430e-05 2800/8 -9.587685 0.357431 2779.682480 18.039940 10690.789814 0.00000588 up 5.190e-05 500/1 -10.270309 0.064879 504.551072 13.490939 1491.219682 -0.00000005 down 7.170e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 2 | 0 | 2 2000 | 4 | 0 | 4 2400 | 6 | 2 | 8 2600 | 2 | 2 | 4 2800 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2516.88 K Uncertainty = 73.77 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/cost_table.out Collected 94 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 28 Total log files (incl. subruns) = 94 Total wall time = 19:32:04 Total seconds = 70324 Total GPU hours = 19.53 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2516.875844431092 STD_LMP = 73.77116279733826 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.82552116 PBE_energy_eV_per_atom = -9.83920243 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.69460495 PBE_energy_eV_per_atom = -9.71124117 DH_LMP_raw_PBE = 0.13091621 eV/atom DH_LMP_PBE = 0.11436453 eV/atom DH_PBE = 0.11140959 eV/atom Cp_solid_PBE = 2.41087113e-04 eV/atom/K Cp_liquid_PBE = 4.20980143e-04 eV/atom/K Cp_avg_PBE = 3.31033628e-04 eV/atom/K DeltaT_PBE = 50.00 K DH_raw_PBE = 0.12796127 eV/atom MT_PBE = 2451.84494487 K