======================================================================================================= 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: 3.7330455100000002 9.2451754899999994 1.2161592399999996 8.1198481300000012 -4.5901409600000003 3.7264719100000003 4.9372037300000002 -2.1637910000000000E-002 -8.7470831100000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.044 10.044 10.044 85.684 85.684 94.316 In UNIT-cell, number of atoms: 8 1 6 total: 15 Inverse Matrix is: 4.0060081058245406E-002 8.0498595894749808E-002 3.9864168402803775E-002 8.9043477608579613E-002 -3.8493471956908679E-002 -4.0189161882086839E-003 2.2391243390196859E-002 4.5531851153648467E-002 -9.1812951588789812E-002 In SUPER-cell, number of atoms: 56 7 42 total: 105 POSCAR_STRCT atoms = 105 Accepted radius = 11 with 105 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/36bb5592-5d11-4623-a618-08319b69e540/Li8ZrO6/Dir_lammps ['Li', 'Zr', 'O'] elements: ['Li', 'Zr', 'O'] counts: [56, 7, 42] solid atom IDs: 1:105 liquid atom IDs: 106:210 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = -3438.58642 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = 30022.7136 Pressure trial 2: scale=1.01 Pressure = 14210.53888 Pressure trial 3: scale=1.02 Pressure = -8180.931707 Pressure trial 4: scale=1.0150000000000001 Pressure = 4886.30897 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=1.0150000000000001 Pressure = 55146.0815 Pressure trial 2: scale=1.0250000000000001 Pressure = 35501.1721 Pressure trial 3: scale=1.0350000000000001 Pressure = 20354.3221 Pressure trial 4: scale=1.0450000000000002 Pressure = 5263.471146 Pressure trial 5: scale=1.0550000000000002 Pressure = -885.58858 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 1500 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 3 trajectories Wrote phase_pred.csv: {'solid': 2, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 1017.1957800000000 5188.1815645097668 500 1 0 1 1000 1 0 1 1500 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/1, step_param=1000 Pressure trial 1: scale=1.0150000000000001 Pressure = 19822.5825 Pressure trial 2: scale=1.0250000000000001 Pressure = 4611.719663 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1250 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 3, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1275.4312499999999 4951.4926955936289 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 1375 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/1, step_param=1000 Pressure trial 1: scale=1.0550000000000002 Pressure = -12625.585926 Pressure trial 2: scale=1.0500000000000003 Pressure = 1210.782492 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1375 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 4, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1390.0826049999998 4729.1172183741655 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1 0 1 1500 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/2, step_param=1100 Pressure trial 1: scale=1.0500000000000003 Pressure = 4552.07332 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1375 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/3, step_param=1200 Pressure trial 1: scale=1.0500000000000003 Pressure = -270.939291 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1375 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/4, step_param=1300 Pressure trial 1: scale=1.0500000000000003 Pressure = -2599.45799 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1375 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1500, 1500, 4 Adaptive temp step = 100 1500 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/2, step_param=1100 Pressure trial 1: scale=1.0550000000000002 Pressure = 521.099144 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1500 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/3, step_param=1200 Pressure trial 1: scale=1.0550000000000002 Pressure = 4274.661041 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1500 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/4, step_param=1300 Pressure trial 1: scale=1.0550000000000002 Pressure = 5020.99261 Pressure trial 2: scale=1.0650000000000002 Pressure = -10170.63771 Pressure trial 3: scale=1.0600000000000003 Pressure = -7071.737338 Pressure trial 4: scale=1.0550000000000004 Pressure = 8149.92767 Pressure trial 5: scale=1.0575000000000003 Pressure = 2266.30162 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 11 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1435.8611700000001 4613.5208712975491 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 3 1 4 1500 1 3 4 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 1 MD duplicate(s) at 1700.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/2, step_param=1100 Pressure trial 1: scale=1.0250000000000001 Pressure = 14500.9054 Pressure trial 2: scale=1.0350000000000001 Pressure = -7772.00367 Pressure trial 3: scale=1.0300000000000002 Pressure = -8967.572863 Pressure trial 4: scale=1.0250000000000004 Pressure = 5585.34447 Pressure trial 5: scale=1.0275000000000003 Pressure = 14985.92819 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1250 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/3, step_param=1200 Pressure trial 1: scale=1.0275000000000003 Pressure = -4898.82598 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1250 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/4, step_param=1300 Pressure trial 1: scale=1.0275000000000003 Pressure = 15548.37182 Pressure trial 2: scale=1.0375000000000003 Pressure = -5428.111538 Pressure trial 3: scale=1.0325000000000004 Pressure = 3348.24205 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1250 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1700, 1700, 1 Adaptive temp step = 100 1700 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1700/1, step_param=1000 Pressure trial 1: scale=1.0575000000000003 Pressure = 4544.62291 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1700 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 15 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1442.3076559903998 5118.3674768162073 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 1 3 4 1700 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1700.0000000000000 K next job: 4 MD duplicate(s) at 1700.0000000000000 K 1700, 1700, 4 Adaptive temp step = 100 1700 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1700/2, step_param=1100 Pressure trial 1: scale=1.0575000000000003 Pressure = 4430.98987 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1700 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1700/3, step_param=1200 Pressure trial 1: scale=1.0575000000000003 Pressure = 3656.06017 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1700 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1700/4, step_param=1300 Pressure trial 1: scale=1.0575000000000003 Pressure = 11538.833685 Pressure trial 2: scale=1.0675000000000003 Pressure = -239.96888 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1700 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1700, 1700, 4 Adaptive temp step = 100 1700 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 18 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1443.6945201789590 59.958335848478086 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 1 3 4 1700 0 4 4 current fit 1 1443.6945201789590 59.958335848478086 possibilities: current fit 1 1443.3816686251901 59.421083741324878 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 phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check 1000/1 -5.637722 0.129444 1006.211233 9.802502 4660.541769 -0.00000135 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1250/1 -5.592465 0.162164 1260.559210 10.070414 1924.505741 -0.00000315 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1250/2 -5.539885 0.160158 1244.964980 10.618607 -4341.150105 0.00000113 up 2.27832630e-07 P1 (1) solid solid solid 2.42785785e-07 1.22587756e-07 Both original halves agree 11200 RESOLVED 1250/3 -5.589954 0.158202 1229.760430 10.027358 7734.787395 -0.00000183 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 1250/4 -5.517273 0.161202 1253.081130 11.014113 -4139.426009 -0.00000008 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 1375/1 -5.480934 0.178070 1384.197435 11.341214 -4240.378364 -0.00000030 down 2.01221554e-06 P1 (1) solid solid solid 5.92192616e-07 2.66106289e-06 Both original halves agree 11100 RESOLVED 1375/2 -5.442066 0.176622 1372.948150 12.194651 -309.313810 0.00000135 up 1.61451354e-05 P1 (1) liquid liquid liquid 2.18089224e-05 1.04813484e-05 Both original halves agree 31200 RESOLVED 1375/3 -5.482848 0.174735 1358.274805 11.167413 -924.371793 -0.00000035 down 1.06844713e-06 P1 (1) solid solid solid 9.45167083e-07 1.19172719e-06 Both original halves agree 11300 RESOLVED 1375/4 -5.470887 0.173633 1349.713235 11.258894 599.472522 0.00000028 up 1.04953015e-06 P1 (1) solid solid solid 8.53802872e-07 1.24525743e-06 Both original halves agree 21400 RESOLVED 1500/1 -5.405111 0.192193 1493.987145 12.548374 -3309.308573 0.00000046 up 1.42976127e-05 P1 (1) liquid liquid liquid 1.39040063e-05 1.46912192e-05 Both original halves agree 71100 RESOLVED 1500/2 -5.408565 0.192401 1495.599130 12.516566 -1695.108295 0.00000142 up 3.14179689e-05 P1 (1) liquid liquid liquid 4.58416663e-05 1.44092938e-05 Both original halves agree 41200 RESOLVED 1500/3 -5.400226 0.192331 1495.053625 12.633689 519.885077 0.00000208 up 3.51603594e-05 P1 (1) liquid liquid liquid 2.85251770e-05 3.09015224e-05 Both original halves agree 31300 RESOLVED 1500/4 -5.446054 0.191035 1484.980195 11.520237 -1600.423740 0.00000226 up 1.51212404e-06 P1 (1) solid solid solid 1.41370634e-07 2.66449126e-06 Both original halves agree 11400 RESOLVED 1700/1 -5.383197 0.219324 1704.885115 12.164654 11934.067420 0.00000349 up 2.57134161e-05 P1 (1) liquid liquid liquid 2.05490368e-05 3.08777955e-05 Both original halves agree 11100 RESOLVED 1700/2 -5.387151 0.215374 1674.175695 12.188027 4338.693809 0.00000149 up 2.30991693e-05 P1 (1) liquid liquid liquid 1.98618404e-05 2.63364982e-05 Both original halves agree 11200 RESOLVED 1700/3 -5.354529 0.217244 1688.713850 13.294501 -168.631463 0.00000232 up 3.96194961e-05 P1 (1) liquid liquid liquid 3.55980659e-05 4.36409262e-05 Both original halves agree 31300 RESOLVED 1700/4 -5.373560 0.214060 1663.963335 12.367264 6512.581533 0.00000369 up 2.95630999e-05 P1 (1) liquid liquid liquid 2.85577843e-05 3.05684155e-05 Both original halves agree 11400 RESOLVED 500/1 -5.703052 0.065163 506.535408 9.523339 -963.086421 0.00000031 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.77042786e-08 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 18 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/36bb5592-5d11-4623-a618-08319b69e540/Li8ZrO6/Dir_lammps/cost_table.out Collected 56 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 56 Total wall time = 4:59:24 Total seconds = 17964 Total GPU hours = 4.99 ==================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/36bb5592-5d11-4623-a618-08319b69e540/Li8ZrO6/Dir_lammps ['Li', 'Zr', 'O'] elements: ['Li', 'Zr', 'O'] counts: [56, 7, 42] solid atom IDs: 1:105 liquid atom IDs: 106:210 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 4/1 usable completed; 4 genuinely resolved; no replacement attempts Initial scan stopped at 1500 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 18 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 1443.4091890392504 59.833924228223324 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 1 3 4 1700 0 4 4 current fit 1 1443.4091890392504 59.833924228223324 possibilities: current fit 1 1443.3794175868636 59.788610047714464 possibilities: 500.00000000000000 2.0000000000000000 0.0000000000000000 2 1 1443.2810077896597 59.925700481251781 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 1443.4204196343073 58.493708568545820 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 1443.4669885911337 58.423605323955272 1250.0000000000000 8.0000000000000000 0.0000000000000000 8 1 1447.0959626269082 49.567737862351976 1250.0000000000000 7.0000000000000000 1.0000000000000000 8 1 1443.4630635292647 100.59127196574229 1375.0000000000000 6.0000000000000000 2.0000000000000000 8 1 1447.5251053806353 55.368174078171471 1375.0000000000000 5.0000000000000000 3.0000000000000000 8 1 1424.6325958304935 61.335537968451661 1500.0000000000000 2.0000000000000000 6.0000000000000000 8 1 1435.3741817834962 47.560675522587310 1500.0000000000000 3.0000000000000000 5.0000000000000000 8 1 1464.0422523266229 61.986886143028215 1700.0000000000000 0.0000000000000000 8.0000000000000000 8 1 1434.1035753681106 45.764721945687278 750.00000000000000 4.0000000000000000 0.0000000000000000 4 1 1443.1964747939569 58.942831050787468 1125.0000000000000 4.0000000000000000 0.0000000000000000 4 1 1443.6891029095025 53.519251966335474 1312.5000000000000 3.0000000000000000 1.0000000000000000 4 1 1439.0465051815613 67.872375901034331 1437.5000000000000 2.0000000000000000 2.0000000000000000 4 1 1442.3772204517165 51.924901546344095 1600.0000000000000 0.0000000000000000 4.0000000000000000 4 1 1428.4644312306580 42.806355433988692 === Find next job to run === next job: 4 MD duplicate(s) at 1600.0000000000000 K 1600, 1600, 4 Adaptive temp step = 100 1600 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1600/1, step_param=1000 Pressure trial 1: scale=1.0575000000000003 Pressure = 3871.60725 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1600/2, step_param=1100 Pressure trial 1: scale=1.0575000000000003 Pressure = -6539.330719 Pressure trial 2: scale=1.0525000000000004 Pressure = 8668.36594 Pressure trial 3: scale=1.0550000000000004 Pressure = 9616.19041 Pressure trial 4: scale=1.0575000000000003 Pressure = 1493.52056 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1600/3, step_param=1200 Pressure trial 1: scale=1.0575000000000003 Pressure = 6566.48714 Pressure trial 2: scale=1.0675000000000003 Pressure = -5154.18208 Pressure trial 3: scale=1.0625000000000004 Pressure = -10145.450857 Pressure trial 4: scale=1.0575000000000006 Pressure = -3907.2523 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1600/4, step_param=1300 Pressure trial 1: scale=1.0575000000000006 Pressure = 4534.9407 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 22 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 12} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1428.3562470603492 43.020710521467365 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 1 3 4 1600 0 4 4 1700 0 4 4 current fit 1 1428.3562470603492 43.020710521467365 possibilities: current fit 1 1428.4744634058982 42.572138077166741 possibilities: 500.00000000000000 2.0000000000000000 0.0000000000000000 2 1 1428.4997277503530 42.628111744807583 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 1428.4605701737751 42.380241713490371 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 1428.5355215521213 42.482732133312595 1250.0000000000000 8.0000000000000000 0.0000000000000000 8 1 1433.9222433682596 38.099927951544700 1250.0000000000000 7.0000000000000000 1.0000000000000000 8 1 1404.5455184437180 49.784461739764176 1375.0000000000000 6.0000000000000000 2.0000000000000000 8 1 1430.1761544245308 36.068960553950006 1375.0000000000000 5.0000000000000000 3.0000000000000000 8 1 1408.4784158251482 39.246722490892083 1500.0000000000000 2.0000000000000000 6.0000000000000000 8 1 1429.1193575190321 39.648883323770256 1500.0000000000000 3.0000000000000000 5.0000000000000000 8 1 1448.2196164625616 42.018718521970513 1600.0000000000000 0.0000000000000000 8.0000000000000000 8 1 1424.0841340744207 38.736476680316834 1600.0000000000000 1.0000000000000000 7.0000000000000000 8 1 1438.4963852999604 48.697707541128239 1700.0000000000000 0.0000000000000000 8.0000000000000000 8 1 1427.0228005594354 40.402405829359687 750.00000000000000 4.0000000000000000 0.0000000000000000 4 1 1428.4757677701950 42.558612069991050 1125.0000000000000 4.0000000000000000 0.0000000000000000 4 1 1429.9205099101766 40.724245581206731 1312.5000000000000 3.0000000000000000 1.0000000000000000 4 1 1415.2086857970810 41.911544034247299 1437.5000000000000 2.0000000000000000 2.0000000000000000 4 1 1430.7468203773199 36.127338335046701 1550.0000000000000 0.0000000000000000 4.0000000000000000 4 1 1420.2124511549944 37.435994156083964 1650.0000000000000 0.0000000000000000 4.0000000000000000 4 1 1425.8480355953109 39.686864782925483 === Find next job to run === next job: 8 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 8 Adaptive temp step = 100 1375 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/5, step_param=1400 Pressure trial 1: scale=1.0500000000000003 Pressure = -5995.785946 Pressure trial 2: scale=1.0450000000000004 Pressure = 4263.69935 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1375 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/6, step_param=1500 Pressure trial 1: scale=1.0450000000000004 Pressure = 6234.29744 Pressure trial 2: scale=1.0550000000000004 Pressure = -10506.49148 Pressure trial 3: scale=1.0500000000000005 Pressure = -9238.48217 Pressure trial 4: scale=1.0450000000000006 Pressure = 5721.56846 Pressure trial 5: scale=1.0475000000000005 Pressure = -917.47803 Production: at most 8 blocks of 10000 steps, including the first Unresolved at the 8-block limit; excluded from solid/liquid counts Completed! Phase: unresolved FIT NOW: 1375/6 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 24 trajectories Wrote phase_pred.csv: {'solid': 11, 'liquid': 12, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 1429.2368729388816 38.810418265355047 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 4.5 1.5 6 1500 1 3 4 1600 0 4 4 1700 0 4 4 current fit 1 1429.2368729388816 38.810418265355047 possibilities: current fit 1 1429.0390647937190 38.681563443038520 possibilities: 500.00000000000000 2.0000000000000000 0.0000000000000000 2 1 1429.3734911649349 38.921001406977162 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 1429.2125371014697 38.886677681282364 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 1429.3440122571171 38.557304754576606 1250.0000000000000 8.0000000000000000 0.0000000000000000 8 1 1432.9997727803761 35.722889160406041 1250.0000000000000 7.0000000000000000 1.0000000000000000 8 1 1412.5389594242131 46.649308172270899 1375.0000000000000 9.0000000000000000 3.0000000000000000 12 1 1431.4195371099413 32.849290692920391 1375.0000000000000 7.0000000000000000 5.0000000000000000 12 1 1399.9082525444419 35.917571287052390 1500.0000000000000 2.0000000000000000 6.0000000000000000 8 1 1429.8663641416415 35.938881077565206 1500.0000000000000 3.0000000000000000 5.0000000000000000 8 1 1447.6853680507340 39.088440968814687 1600.0000000000000 0.0000000000000000 8.0000000000000000 8 1 1424.4790883748394 34.374734961743719 1600.0000000000000 1.0000000000000000 7.0000000000000000 8 1 1440.2943023123112 44.200817303426689 1700.0000000000000 0.0000000000000000 8.0000000000000000 8 1 1427.2923485819977 36.215768430448819 750.00000000000000 4.0000000000000000 0.0000000000000000 4 1 1429.3415364979060 38.970206128680807 1125.0000000000000 4.0000000000000000 0.0000000000000000 4 1 1430.2598563587510 37.520781400194707 1312.5000000000000 3.0000000000000000 1.0000000000000000 4 1 1419.6570638976150 39.407119956046166 1437.5000000000000 2.0000000000000000 2.0000000000000000 4 1 1431.7746653111419 33.590399427574233 1550.0000000000000 0.0000000000000000 4.0000000000000000 4 1 1420.7304964899790 33.101066821235186 1650.0000000000000 0.0000000000000000 4.0000000000000000 4 1 1426.1455016509556 35.672016337994314 === Find next job to run === next job: 4 MD duplicate(s) at 1550.0000000000000 K 1550, 1550, 4 Adaptive temp step = 100 1550 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1550/1, step_param=1000 Pressure trial 1: scale=1.0575000000000006 Pressure = -4572.723845 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1550 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1550/2, step_param=1100 Pressure trial 1: scale=1.0575000000000006 Pressure = -1238.09667 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1550 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1550/3, step_param=1200 Pressure trial 1: scale=1.0575000000000006 Pressure = 3857.35567 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1550 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1550/4, step_param=1300 Pressure trial 1: scale=1.0575000000000006 Pressure = -2313.667237 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1550 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 28 trajectories Wrote phase_pred.csv: {'solid': 11, 'liquid': 16, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories === running MPFit === Melting temperature and std error: 1420.7704828709516 33.061103255838226 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 4.5 1.5 6 1500 1 3 4 1550 0 4 4 1600 0 4 4 1700 0 4 4 current fit 1 1420.7704828709516 33.061103255838226 possibilities: current fit 1 1420.9655720548556 33.149880828186149 possibilities: 500.00000000000000 2.0000000000000000 0.0000000000000000 2 1 1420.8174708380743 33.169957929392375 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 1420.8889715072000 33.176655362138639 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 1420.9079389014844 33.106173566788712 1250.0000000000000 8.0000000000000000 0.0000000000000000 8 1 1424.1551922922608 30.615560644006784 1250.0000000000000 7.0000000000000000 1.0000000000000000 8 1 1398.9723892302541 38.549209789535212 1375.0000000000000 9.0000000000000000 3.0000000000000000 12 1 1422.3641620604458 26.698544488538268 1375.0000000000000 7.0000000000000000 5.0000000000000000 12 1 1394.0462806748899 29.905560266980729 1500.0000000000000 2.0000000000000000 6.0000000000000000 8 1 1424.5642190948629 32.116114728075480 1500.0000000000000 3.0000000000000000 5.0000000000000000 8 1 1438.3596890316298 33.916147701643737 1550.0000000000000 0.0000000000000000 8.0000000000000000 8 1 1416.6703864713725 30.434335293440771 1550.0000000000000 1.0000000000000000 7.0000000000000000 8 1 1428.4484018565890 35.673544990375774 1600.0000000000000 0.0000000000000000 8.0000000000000000 8 1 1418.8870698352239 31.423144215552867 1600.0000000000000 0.0000000000000000 8.0000000000000000 8 1 1418.8406474881451 31.373117759640749 1700.0000000000000 0.0000000000000000 8.0000000000000000 8 1 1420.5090252958053 32.189330075588607 750.00000000000000 4.0000000000000000 0.0000000000000000 4 1 1420.7910983677405 32.983777979192524 1125.0000000000000 4.0000000000000000 0.0000000000000000 4 1 1421.6747787579743 32.391185492186324 1312.5000000000000 3.0000000000000000 1.0000000000000000 4 1 1409.0603449639232 32.609238188678482 1437.5000000000000 2.0000000000000000 2.0000000000000000 4 1 1425.5177161770755 28.646676138020283 1525.0000000000000 0.0000000000000000 4.0000000000000000 4 1 1414.6479186992783 30.012511047358604 1575.0000000000000 0.0000000000000000 4.0000000000000000 4 1 1418.0279728612088 31.051523770629551 1650.0000000000000 0.0000000000000000 4.0000000000000000 4 1 1419.7993333934910 31.955655322678698 === Find next job to run === next job: 4 MD duplicate(s) at 1437.5000000000000 K 1437, 1437, 4 Adaptive temp step = 100 1437 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1437/1, step_param=1000 Pressure trial 1: scale=1.0475000000000005 Pressure = 3386.828087 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1437 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1437/2, step_param=1100 Pressure trial 1: scale=1.0475000000000005 Pressure = 157.857403 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1437 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1437/3, step_param=1200 Pressure trial 1: scale=1.0475000000000005 Pressure = 9828.5985 Pressure trial 2: scale=1.0575000000000006 Pressure = -10129.6366 Pressure trial 3: scale=1.0525000000000007 Pressure = 5631.53226 Pressure trial 4: scale=1.0550000000000006 Pressure = -78.65994 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1437 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1437/4, step_param=1300 Pressure trial 1: scale=1.0550000000000006 Pressure = -3244.042108 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1437 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 32 trajectories Wrote phase_pred.csv: {'solid': 13, 'liquid': 18, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories === running MPFit === Melting temperature and std error: 1425.2587672154677 28.679888999162628 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 4.5 1.5 6 1437 2 2 4 1500 1 3 4 1550 0 4 4 1600 0 4 4 1700 0 4 4 current fit 1 1425.2587672154677 28.679888999162628 possibilities: current fit 1 1425.2705905819789 28.669053761814133 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 phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check 1000/1 -5.637722 0.129444 1006.211233 9.802502 4660.541769 -0.00000135 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1250/1 -5.592465 0.162164 1260.559210 10.070414 1924.505741 -0.00000315 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1250/2 -5.539885 0.160158 1244.964980 10.618607 -4341.150105 0.00000113 up 2.27832630e-07 P1 (1) solid solid solid 2.42785785e-07 1.22587756e-07 Both original halves agree 11200 RESOLVED 1250/3 -5.589954 0.158202 1229.760430 10.027358 7734.787395 -0.00000183 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 1250/4 -5.517273 0.161202 1253.081130 11.014113 -4139.426009 -0.00000008 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 1375/1 -5.480934 0.178070 1384.197435 11.341214 -4240.378364 -0.00000030 down 2.01221554e-06 P1 (1) solid solid solid 5.92192616e-07 2.66106289e-06 Both original halves agree 11100 RESOLVED 1375/2 -5.442066 0.176622 1372.948150 12.194651 -309.313810 0.00000135 up 1.61451354e-05 P1 (1) liquid liquid liquid 2.18089224e-05 1.04813484e-05 Both original halves agree 31200 RESOLVED 1375/3 -5.482848 0.174735 1358.274805 11.167413 -924.371793 -0.00000035 down 1.06844713e-06 P1 (1) solid solid solid 9.45167083e-07 1.19172719e-06 Both original halves agree 11300 RESOLVED 1375/4 -5.470887 0.173633 1349.713235 11.258894 599.472522 0.00000028 up 1.04953015e-06 P1 (1) solid solid solid 8.53802872e-07 1.24525743e-06 Both original halves agree 21400 RESOLVED 1375/5 -5.477142 0.174754 1358.422360 11.285047 -112.087976 0.00000219 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11500 RESOLVED 1375/6 -5.436955 0.176644 1373.112740 12.167871 -3952.461240 0.00000039 up 4.85112750e-06 P1 (1) unresolved unresolved solid 1.27063739e-05 0.00000000e+00 Motion lies between the solid and liquid cutoffs 81600 CONTINUE +10000 1437/1 -5.427038 0.183658 1427.642105 12.258687 -2039.501916 0.00000335 up 1.83881505e-05 P1 (1) liquid liquid liquid 1.98358447e-05 1.69404563e-05 Both original halves agree 21100 RESOLVED 1437/2 -5.482978 0.186332 1448.426165 11.168104 -2900.205505 -0.00000071 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21200 RESOLVED 1437/3 -5.438420 0.182401 1417.867845 11.714833 5651.845885 0.00000247 up 1.67423708e-05 P1 (1) liquid liquid liquid 1.31970684e-05 1.42120669e-05 Both original halves agree 11300 RESOLVED 1437/4 -5.441083 0.185392 1441.115850 11.805892 237.461315 0.00000109 up 4.06569876e-07 P1 (1) solid solid solid 7.56300340e-07 5.68394113e-08 Both original halves agree 31400 RESOLVED 1500/1 -5.405111 0.192193 1493.987145 12.548374 -3309.308573 0.00000046 up 1.42976127e-05 P1 (1) liquid liquid liquid 1.39040063e-05 1.46912192e-05 Both original halves agree 71100 RESOLVED 1500/2 -5.408565 0.192401 1495.599130 12.516566 -1695.108295 0.00000142 up 3.14179689e-05 P1 (1) liquid liquid liquid 4.58416663e-05 1.44092938e-05 Both original halves agree 41200 RESOLVED 1500/3 -5.400226 0.192331 1495.053625 12.633689 519.885077 0.00000208 up 3.51603594e-05 P1 (1) liquid liquid liquid 2.85251770e-05 3.09015224e-05 Both original halves agree 31300 RESOLVED 1500/4 -5.446054 0.191035 1484.980195 11.520237 -1600.423740 0.00000226 up 1.51212404e-06 P1 (1) solid solid solid 1.41370634e-07 2.66449126e-06 Both original halves agree 11400 RESOLVED 1550/1 -5.392374 0.200485 1558.443515 12.817461 -955.030960 0.00000171 up 2.11382083e-05 P1 (1) liquid liquid liquid 2.07355013e-05 2.15409153e-05 Both original halves agree 31100 RESOLVED 1550/2 -5.420752 0.199655 1551.988505 11.768634 10956.459015 0.00000369 up 1.73187773e-05 P1 (1) liquid liquid liquid 1.62037554e-05 1.72925097e-05 Both original halves agree 11200 RESOLVED 1550/3 -5.396493 0.199469 1550.544480 12.723060 -2285.259786 0.00000267 up 1.99069488e-05 P1 (1) liquid liquid liquid 2.14392471e-05 1.83746504e-05 Both original halves agree 21300 RESOLVED 1550/4 -5.395518 0.198794 1545.298000 12.739025 -607.427869 0.00000260 up 1.85214146e-05 P1 (1) liquid liquid liquid 1.25199419e-05 2.45228872e-05 Both original halves agree 21400 RESOLVED 1600/1 -5.387117 0.206350 1604.034585 12.865382 -907.618507 0.00000269 up 3.88072832e-05 P1 (1) liquid liquid liquid 3.97980826e-05 3.78164837e-05 Both original halves agree 21100 RESOLVED 1600/2 -5.387327 0.201812 1568.753085 12.707439 1423.548849 0.00000047 up 2.29543451e-05 P1 (1) liquid liquid liquid 2.98647497e-05 1.60439405e-05 Both original halves agree 51200 RESOLVED 1600/3 -5.385268 0.205138 1594.606215 12.805191 -374.291132 0.00000102 up 1.88555116e-05 P1 (1) liquid liquid liquid 1.46644877e-05 2.30465354e-05 Both original halves agree 41300 RESOLVED 1600/4 -5.392836 0.207796 1615.271320 12.563524 -288.658701 0.00000294 up 2.67342562e-05 P1 (1) liquid liquid liquid 2.55780328e-05 2.41410112e-05 Both original halves agree 21400 RESOLVED 1700/1 -5.383197 0.219324 1704.885115 12.164654 11934.067420 0.00000349 up 2.57134161e-05 P1 (1) liquid liquid liquid 2.05490368e-05 3.08777955e-05 Both original halves agree 11100 RESOLVED 1700/2 -5.387151 0.215374 1674.175695 12.188027 4338.693809 0.00000149 up 2.30991693e-05 P1 (1) liquid liquid liquid 1.98618404e-05 2.63364982e-05 Both original halves agree 11200 RESOLVED 1700/3 -5.354529 0.217244 1688.713850 13.294501 -168.631463 0.00000232 up 3.96194961e-05 P1 (1) liquid liquid liquid 3.55980659e-05 4.36409262e-05 Both original halves agree 31300 RESOLVED 1700/4 -5.373560 0.214060 1663.963335 12.367264 6512.581533 0.00000369 up 2.95630999e-05 P1 (1) liquid liquid liquid 2.85577843e-05 3.05684155e-05 Both original halves agree 11400 RESOLVED 500/1 -5.703052 0.065163 506.535408 9.523339 -963.086421 0.00000031 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.77042786e-08 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 32 trajectories Wrote phase_pred.csv: {'solid': 13, 'liquid': 18, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/36bb5592-5d11-4623-a618-08319b69e540/Li8ZrO6/Dir_lammps/cost_table.out Collected 98 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 32 Total log files (incl. subruns) = 98 Total wall time = 8:13:32 Total seconds = 29612 Total GPU hours = 8.23 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 10 MT_LMP = 1425.2587672154677 STD_LMP = 28.67988899916263 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.46935437 PBE_energy_eV_per_atom = -5.48714488 N_solid_PBE = 6 SEM_lammps_solid_PBE = 6.77272014e-03 eV/atom SEM_PBE_solid = 6.64889146e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.43840774 PBE_energy_eV_per_atom = -5.45577255 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 4.05542487e-03 eV/atom SEM_PBE_liquid = 3.51435903e-03 eV/atom DH_LMP_raw_PBE = 0.03094663 eV/atom DH_LMP_PBE = 0.03094663 eV/atom DH_PBE = 0.03137233 eV/atom STD_DH_LMP_PBE = 7.89406162e-03 eV/atom STD_DH_PBE = 7.52053702e-03 eV/atom COV_DH_PBE_LMP = 5.81772657e-05 (eV/atom)^2 Cp_solid_PBE = 2.28901690e-04 eV/atom/K Cp_liquid_PBE = -7.73041475e-06 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 10.33 K DH_raw_PBE = 0.03137233 eV/atom MT_PBE = 1444.86472829 K STD_PBE = 80.35770755 K === R2SCAN correction === N rows with R2SCAN energy = 10 MT_LMP = 1425.2587672154677 STD_LMP = 28.67988899916263 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.46935437 R2SCAN_energy_eV_per_atom = -7.24975367 N_solid_R2SCAN = 6 SEM_lammps_solid_R2SCAN = 6.77272014e-03 eV/atom SEM_R2SCAN_solid = 7.74612512e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.43840774 R2SCAN_energy_eV_per_atom = -7.21003833 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 4.05542487e-03 eV/atom SEM_R2SCAN_liquid = 4.32415236e-03 eV/atom DH_LMP_raw_R2SCAN = 0.03094663 eV/atom DH_LMP_R2SCAN = 0.03094663 eV/atom DH_R2SCAN = 0.03971534 eV/atom STD_DH_LMP_R2SCAN = 7.89406162e-03 eV/atom STD_DH_R2SCAN = 8.87134420e-03 eV/atom COV_DH_R2SCAN_LMP = 6.88161007e-05 (eV/atom)^2 Cp_solid_R2SCAN = 2.28901690e-04 eV/atom/K Cp_liquid_R2SCAN = -7.73041475e-06 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 10.33 K DH_raw_R2SCAN = 0.03971534 eV/atom MT_R2SCAN = 1829.10525837 K STD_R2SCAN = 106.45803369 K === DFT corrections end ===