======================================================================================================= 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/9165e45a-5bdf-4920-8755-bc4561849c6f/Li8SnO6/Dir_lammps ['Li', 'Sn', 'O'] elements: ['Li', 'Sn', '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 = -7924.56534 Pressure trial 2: scale=0.995 Pressure = 2423.898836 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=0.995 Pressure = 46478.9287 Pressure trial 2: scale=1.005 Pressure = 12634.42763 Pressure trial 3: scale=1.015 Pressure = -4740.44622 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=1.015 Pressure = 49824.1837 Pressure trial 2: scale=1.025 Pressure = 36791.5856 Pressure trial 3: scale=1.035 Pressure = 23842.55402 Pressure trial 4: scale=1.045 Pressure = 15708.0372 Pressure trial 5: scale=1.055 Pressure = 7287.10933 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 5195.4459964345060 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=1.015 Pressure = 31608.5149 Pressure trial 2: scale=1.025 Pressure = 21721.4759 Pressure trial 3: scale=1.035 Pressure = 8500.272 Pressure trial 4: scale=1.045 Pressure = -3820.27704 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 4944.2201967448500 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=1.055 Pressure = -6728.064385 Pressure trial 2: scale=1.05 Pressure = 1800.38344 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 4730.7010658232794 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=1.05 Pressure = 1801.22406 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: 1375/2 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 4, 'unresolved': 1, 'liquid': 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: 1389.7426900000005 4720.1005276112928 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1.5 0.5 2 1500 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 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=1.045 Pressure = 8353.97461 Pressure trial 2: scale=1.055 Pressure = -12326.92127 Pressure trial 3: scale=1.05 Pressure = -4211.892349 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=1.05 Pressure = -1778.94118 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=1.05 Pressure = -9227.40988 Pressure trial 2: scale=1.0450000000000002 Pressure = -407.23156 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 1375, 1375, 4 Adaptive temp step = 100 1375 K: 2/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/3, step_param=1200 Pressure trial 1: scale=1.05 Pressure = 137.36872 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1375 K: 3/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/4, step_param=1300 Pressure trial 1: scale=1.05 Pressure = 9707.95844 Pressure trial 2: scale=1.06 Pressure = -2434.39661 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1375 K: 4/4 usable completed; 3 genuinely resolved; no replacement attempts 1375, 1375, 4 Adaptive temp step = 100 1375 K: 4/4 usable completed; 3 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=1.055 Pressure = -1600.3892 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=1.055 Pressure = 4674.60414 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=1.055 Pressure = 9155.87962 Pressure trial 2: scale=1.065 Pressure = -4551.82862 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1500 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 8, 'unresolved': 1, 'liquid': 5} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories === running MPFit === Melting temperature and std error: 1392.2705305255115 49.945049192426545 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 2.5 1.5 4 1500 0 4 4 current fit 1 1392.2705305255115 49.945049192426545 possibilities: current fit 0 1392.2705305255115 49.945049192426545 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 -5.012434 0.127906 994.256980 9.650576 7471.795235 -0.00000222 down 0.00000000e+00 P1 (1) solid solid solid 2.81244719e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 1250/1 -4.893124 0.159572 1240.412760 10.745571 -4905.763606 -0.00000172 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1250/2 -4.887900 0.162874 1266.076600 10.852969 -6383.713897 -0.00000247 down 0.00000000e+00 P1 (1) solid solid solid 4.95235079e-07 0.00000000e+00 Both original halves agree 11200 RESOLVED 1250/3 -4.895927 0.160420 1247.004920 10.816874 -1868.168365 -0.00000286 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 1250/4 -4.865881 0.161058 1251.957710 11.298527 -4280.187432 0.00000075 up 1.45999420e-06 P1 (1) solid solid solid 1.55920714e-07 2.76406769e-06 Both original halves agree 21400 RESOLVED 1375/1 -4.843337 0.175895 1367.291435 11.421475 -1645.395305 -0.00000112 down 0.00000000e+00 P1 (1) solid solid solid 2.51884187e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED 1375/2 -4.811902 0.176807 1374.382220 12.242796 -93.432388 0.00000011 up 9.86935112e-06 P1 (1) unresolved liquid unresolved 1.21987167e-05 7.53998555e-06 Motion lies between the solid and liquid cutoffs 81200 CONTINUE +10000 1375/3 -4.815430 0.177729 1381.552955 12.083094 -304.669787 0.00000038 up 1.21738124e-05 P1 (1) liquid liquid liquid 1.08919352e-05 1.34556896e-05 Both original halves agree 41300 RESOLVED 1375/4 -4.805728 0.176478 1371.829030 12.066063 4177.307896 0.00000017 up 2.67148406e-07 P1 (1) solid solid solid 2.03308920e-06 0.00000000e+00 Both original halves agree 61400 RESOLVED 1500/1 -4.772854 0.192581 1496.996985 12.576391 -143.571007 0.00000136 up 3.95795908e-05 P1 (1) liquid liquid liquid 3.41326084e-05 4.15860394e-05 Both original halves agree 31100 RESOLVED 1500/2 -4.773320 0.192254 1494.455985 12.578908 -809.440042 0.00000045 up 2.28021851e-05 P1 (1) liquid liquid liquid 2.27628909e-05 2.28414793e-05 Both original halves agree 51200 RESOLVED 1500/3 -4.787579 0.193598 1504.902575 12.491835 -44.010429 0.00000113 up 1.65590016e-05 P1 (1) liquid liquid liquid 1.74691646e-05 1.56488385e-05 Both original halves agree 21300 RESOLVED 1500/4 -4.777240 0.188706 1466.875260 12.596322 2051.555848 0.00000108 up 1.19626534e-05 P1 (1) liquid liquid liquid 1.31915693e-05 1.07337374e-05 Both original halves agree 31400 RESOLVED 500/1 -5.085966 0.064207 499.105760 9.371613 -580.280497 0.00000022 up 1.80265033e-08 P1 (1) solid solid solid 3.61588141e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 8, 'unresolved': 1, 'liquid': 5} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/9165e45a-5bdf-4920-8755-bc4561849c6f/Li8SnO6/Dir_lammps/cost_table.out Collected 44 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 44 Total wall time = 3:24:41 Total seconds = 12281 Total GPU hours = 3.41 ==================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/9165e45a-5bdf-4920-8755-bc4561849c6f/Li8SnO6/Dir_lammps ['Li', 'Sn', 'O'] elements: ['Li', 'Sn', '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 14 trajectories Wrote phase_pred.csv: {'solid': 8, 'unresolved': 1, 'liquid': 5} 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: 1392.7245412046007 50.731751179210910 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 2.5 1.5 4 1500 0 4 4 current fit 1 1392.7245412046007 50.731751179210910 possibilities: current fit 0 1392.7245412046007 50.731751179210910 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 1437.5000000000000 K next job: 8 MD duplicate(s) at 1375.0000000000000 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=1.06 Pressure = -1939.89194 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1437 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1437/2, step_param=1100 Pressure trial 1: scale=1.06 Pressure = 6398.51223 Pressure trial 2: scale=1.07 Pressure = -9089.112625 Pressure trial 3: scale=1.0650000000000002 Pressure = -2391.150015 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1437 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1437/3, step_param=1200 Pressure trial 1: scale=1.0650000000000002 Pressure = -5788.066325 Pressure trial 2: scale=1.0600000000000003 Pressure = -108.54808 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=1.0600000000000003 Pressure = -5153.62559 Pressure trial 2: scale=1.0550000000000004 Pressure = 5005.48639 Pressure trial 3: scale=1.0575000000000003 Pressure = 3958.48868 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1437 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1375, 1375, 8 Adaptive temp step = 100 1375 K: 4/8 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/5, step_param=1400 Pressure trial 1: scale=1.06 Pressure = -2726.25725 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1375 K: 5/8 usable completed; 4 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/6, step_param=1500 Pressure trial 1: scale=1.06 Pressure = 1356.36018 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 20 trajectories Wrote phase_pred.csv: {'solid': 10, 'unresolved': 2, 'liquid': 8} Wrote jobs_results.out (weighted counts); 2 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 1395.1030132261321 33.837100370586640 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 4 2 6 1437 1 3 4 1500 0 4 4 current fit 1 1395.1030132261321 33.837100370586640 possibilities: current fit 1 1394.9150775068631 33.792462268812564 possibilities: 500.00000000000000 2.0000000000000000 0.0000000000000000 2 1 1394.9270265601656 33.637695701967772 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 1395.1516573219917 32.926874998127339 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 1395.1554132634124 33.037748048730705 1250.0000000000000 8.0000000000000000 0.0000000000000000 8 1 1397.7834187422816 26.119500291052464 1250.0000000000000 6.0000000000000000 2.0000000000000000 8 1 1364.3410470000001 4584.3843715157955 1375.0000000000000 8.0000000000000000 4.0000000000000000 12 1 1399.5645614610571 28.866153494112215 1375.0000000000000 7.0000000000000000 5.0000000000000000 12 1 1387.8737886737906 31.837858616192715 1437.0000000000000 2.0000000000000000 6.0000000000000000 8 1 1392.1383060065341 29.489424686036791 1437.0000000000000 2.0000000000000000 6.0000000000000000 8 1 1392.0647876960829 29.420213365597824 1500.0000000000000 0.0000000000000000 8.0000000000000000 8 1 1390.3991174465275 24.742540383988050 750.00000000000000 4.0000000000000000 0.0000000000000000 4 1 1394.9224367715656 33.404786234331453 1125.0000000000000 4.0000000000000000 0.0000000000000000 4 1 1395.8788078984903 29.599109277981029 1312.5000000000000 3.0000000000000000 1.0000000000000000 4 1 1393.1748176622409 40.848413770735377 1406.0000000000000 1.0000000000000000 3.0000000000000000 4 1 1384.9104155407681 28.541148100667524 1468.5000000000000 0.0000000000000000 4.0000000000000000 4 1 1388.3019223586789 24.017257803441058 === Find next job to run === next job: 4 MD duplicate(s) at 1468.5000000000000 K 1468, 1468, 4 Adaptive temp step = 100 1468 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1468/1, step_param=1000 Pressure trial 1: scale=1.0575000000000003 Pressure = 4300.23936 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1468 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1468/2, step_param=1100 Pressure trial 1: scale=1.0575000000000003 Pressure = -1004.12871 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1468 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1468/3, step_param=1200 Pressure trial 1: scale=1.0575000000000003 Pressure = 6830.16608 Pressure trial 2: scale=1.0675000000000003 Pressure = -6537.670982 Pressure trial 3: scale=1.0625000000000004 Pressure = 3050.18333 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1468 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1468/4, step_param=1300 Pressure trial 1: scale=1.0625000000000004 Pressure = -663.54293 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1468 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 24 trajectories Wrote phase_pred.csv: {'solid': 10, 'unresolved': 2, 'liquid': 12} Wrote jobs_results.out (weighted counts); 2 unresolved trajectories === running MPFit === Melting temperature and std error: 1388.1739096468193 23.854617599510650 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 4 2 6 1437 1 3 4 1468 0 4 4 1500 0 4 4 current fit 1 1388.1739096468193 23.854617599510650 possibilities: current fit 1 1388.2819698134833 23.908141325547703 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 -5.012434 0.127906 994.256980 9.650576 7471.795235 -0.00000222 down 0.00000000e+00 P1 (1) solid solid solid 2.81244719e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 1250/1 -4.893124 0.159572 1240.412760 10.745571 -4905.763606 -0.00000172 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1250/2 -4.887900 0.162874 1266.076600 10.852969 -6383.713897 -0.00000247 down 0.00000000e+00 P1 (1) solid solid solid 4.95235079e-07 0.00000000e+00 Both original halves agree 11200 RESOLVED 1250/3 -4.895927 0.160420 1247.004920 10.816874 -1868.168365 -0.00000286 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 1250/4 -4.865881 0.161058 1251.957710 11.298527 -4280.187432 0.00000075 up 1.45999420e-06 P1 (1) solid solid solid 1.55920714e-07 2.76406769e-06 Both original halves agree 21400 RESOLVED 1375/1 -4.843337 0.175895 1367.291435 11.421475 -1645.395305 -0.00000112 down 0.00000000e+00 P1 (1) solid solid solid 2.51884187e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED 1375/2 -4.811902 0.176807 1374.382220 12.242796 -93.432388 0.00000011 up 9.86935112e-06 P1 (1) unresolved liquid unresolved 1.21987167e-05 7.53998555e-06 Motion lies between the solid and liquid cutoffs 81200 CONTINUE +10000 1375/3 -4.815430 0.177729 1381.552955 12.083094 -304.669787 0.00000038 up 1.21738124e-05 P1 (1) liquid liquid liquid 1.08919352e-05 1.34556896e-05 Both original halves agree 41300 RESOLVED 1375/4 -4.805728 0.176478 1371.829030 12.066063 4177.307896 0.00000017 up 2.67148406e-07 P1 (1) solid solid solid 2.03308920e-06 0.00000000e+00 Both original halves agree 61400 RESOLVED 1375/5 -4.813331 0.179677 1396.690285 12.272787 -1903.792348 0.00000104 up 2.41264816e-06 P1 (1) solid solid solid 2.72612695e-06 2.09916938e-06 Both original halves agree 31500 RESOLVED 1375/6 -4.805113 0.177000 1375.881540 12.323012 -5970.286549 0.00000023 up 9.83923746e-06 P1 (1) unresolved liquid unresolved 1.42459151e-05 5.43255985e-06 Motion lies between the solid and liquid cutoffs 81600 CONTINUE +10000 1437/1 -4.800011 0.185229 1439.849985 12.330817 442.955217 0.00000060 up 7.08229194e-07 P1 (1) solid solid solid 2.36884214e-06 0.00000000e+00 Both original halves agree 31100 RESOLVED 1437/2 -4.796095 0.185407 1441.237515 12.327759 -1419.844900 0.00000158 up 2.96540284e-05 P1 (1) liquid liquid liquid 3.96563456e-05 1.96517112e-05 Both original halves agree 21200 RESOLVED 1437/3 -4.793127 0.184830 1436.747445 12.426238 361.505673 0.00000109 up 2.26620701e-05 P1 (1) liquid liquid liquid 1.98473105e-05 2.54768296e-05 Both original halves agree 31300 RESOLVED 1437/4 -4.801411 0.186354 1448.595030 12.368003 1974.004183 0.00000086 up 1.07741170e-05 P1 (1) liquid liquid liquid 1.08321232e-05 1.07161109e-05 Both original halves agree 41400 RESOLVED 1468/1 -4.792778 0.191584 1489.248985 12.508386 -1085.940022 0.00000150 up 2.68894525e-05 P1 (1) liquid liquid liquid 2.46531102e-05 2.91257949e-05 Both original halves agree 31100 RESOLVED 1468/2 -4.788639 0.191940 1492.013595 12.574192 -3576.506468 0.00000151 up 1.37906958e-05 P1 (1) liquid liquid liquid 1.72927798e-05 1.02886119e-05 Both original halves agree 21200 RESOLVED 1468/3 -4.809083 0.187878 1460.444545 11.822494 10513.413600 0.00000140 up 1.79947339e-05 P1 (1) liquid liquid liquid 1.33466729e-05 2.26427948e-05 Both original halves agree 11300 RESOLVED 1468/4 -4.791628 0.188162 1462.646200 12.311647 -1664.253170 0.00000034 up 1.89605626e-05 P1 (1) liquid liquid liquid 1.90492468e-05 1.88718784e-05 Both original halves agree 41400 RESOLVED 1500/1 -4.772854 0.192581 1496.996985 12.576391 -143.571007 0.00000136 up 3.95795908e-05 P1 (1) liquid liquid liquid 3.41326084e-05 4.15860394e-05 Both original halves agree 31100 RESOLVED 1500/2 -4.773320 0.192254 1494.455985 12.578908 -809.440042 0.00000045 up 2.28021851e-05 P1 (1) liquid liquid liquid 2.27628909e-05 2.28414793e-05 Both original halves agree 51200 RESOLVED 1500/3 -4.787579 0.193598 1504.902575 12.491835 -44.010429 0.00000113 up 1.65590016e-05 P1 (1) liquid liquid liquid 1.74691646e-05 1.56488385e-05 Both original halves agree 21300 RESOLVED 1500/4 -4.777240 0.188706 1466.875260 12.596322 2051.555848 0.00000108 up 1.19626534e-05 P1 (1) liquid liquid liquid 1.31915693e-05 1.07337374e-05 Both original halves agree 31400 RESOLVED 500/1 -5.085966 0.064207 499.105760 9.371613 -580.280497 0.00000022 up 1.80265033e-08 P1 (1) solid solid solid 3.61588141e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 24 trajectories Wrote phase_pred.csv: {'solid': 10, 'unresolved': 2, 'liquid': 12} Wrote jobs_results.out (weighted counts); 2 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/9165e45a-5bdf-4920-8755-bc4561849c6f/Li8SnO6/Dir_lammps/cost_table.out Collected 71 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 71 Total wall time = 7:25:35 Total seconds = 26735 Total GPU hours = 7.43 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 6 MT_LMP = 1388.1739096468193 STD_LMP = 23.85461759951065 SOLID (PBE present only): lammps_poteng_eV_per_atom = -4.82903111 PBE_energy_eV_per_atom = -4.82146195 N_solid_PBE = 3 SEM_lammps_solid_PBE = 1.21735506e-02 eV/atom SEM_PBE_solid = 1.24667038e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -4.80709016 PBE_energy_eV_per_atom = -4.79805718 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 6.12096558e-03 eV/atom SEM_PBE_liquid = 5.71587255e-03 eV/atom DH_LMP_raw_PBE = 0.02194095 eV/atom DH_LMP_PBE = 0.02194095 eV/atom DH_PBE = 0.02340477 eV/atom STD_DH_LMP_PBE = 1.36257680e-02 eV/atom STD_DH_PBE = 1.37145872e-02 eV/atom COV_DH_PBE_LMP = 1.86609286e-04 (eV/atom)^2 DH_raw_PBE = 0.02340477 eV/atom MT_PBE = 1480.78765816 K STD_PBE = 74.71527122 K === R2SCAN correction === N rows with R2SCAN energy = 6 MT_LMP = 1388.1739096468193 STD_LMP = 23.85461759951065 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -4.82903111 R2SCAN_energy_eV_per_atom = -7.00411104 N_solid_R2SCAN = 3 SEM_lammps_solid_R2SCAN = 1.21735506e-02 eV/atom SEM_R2SCAN_solid = 1.53167372e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -4.80709016 R2SCAN_energy_eV_per_atom = -6.97652779 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 6.12096558e-03 eV/atom SEM_R2SCAN_liquid = 6.74423017e-03 eV/atom DH_LMP_raw_R2SCAN = 0.02194095 eV/atom DH_LMP_R2SCAN = 0.02194095 eV/atom DH_R2SCAN = 0.02758325 eV/atom STD_DH_LMP_R2SCAN = 1.36257680e-02 eV/atom STD_DH_R2SCAN = 1.67358024e-02 eV/atom COV_DH_R2SCAN_LMP = 2.27362350e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.02758325 eV/atom MT_R2SCAN = 1745.15462860 K STD_R2SCAN = 91.22689621 K === DFT corrections end ===