======================================================================================================= 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: 5.0200000000000244E-003 -1.1868000000001544E-002 18.276206999999999 5.8464999999999989E-002 19.692364999999999 -1.2874000000000052E-002 -11.370514999999999 -3.3572999999998743E-002 -3.1889999999989982E-003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 18.276 19.692 11.371 90.339 90.032 90.075 In UNIT-cell, number of atoms: 76 140 8 32 total: 256 Inverse Matrix is: -1.5451518564932817E-005 -1.4994878485340577E-004 -8.7947541894305550E-002 3.5816766924268704E-005 5.0781568989737458E-002 2.6112486823639560E-004 5.4715975948401822E-002 3.3017157426059282E-005 2.4326474866784228E-005 In SUPER-cell, number of atoms: 76 140 8 32 total: 256 POSCAR_STRCT atoms = 256 Accepted radius = 11 with 256 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/7697575a-44cd-427a-a533-a4f9bfdd22f6/Mo76Ru140Ta8W32/Dir_lammps ['Mo', 'Ru', 'Ta', 'W'] elements: ['Mo', 'Ru', 'Ta', 'W'] counts: [76, 140, 8, 32] solid atom IDs: 1:256 liquid atom IDs: 257:512 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 = -61250.2917 Pressure trial 2: scale=0.995 Pressure = -34975.3362 Pressure trial 3: scale=0.99 Pressure = -6170.734568 Pressure trial 4: scale=0.985 Pressure = 25094.87896 Pressure trial 5: scale=0.9874999999999999 Pressure = 9246.262298 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=0.9874999999999999 Pressure = 49550.0131 Pressure trial 2: scale=0.9974999999999999 Pressure = -15080.61848 Pressure trial 3: scale=0.9924999999999999 Pressure = 15773.537755 Pressure trial 4: scale=0.9949999999999999 Pressure = -1.24728 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=0.9949999999999999 Pressure = 57343.1256 Pressure trial 2: scale=1.005 Pressure = -4958.088751 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.005 Pressure = 32363.9178 Pressure trial 2: scale=1.015 Pressure = -19472.4761 Pressure trial 3: scale=1.01 Pressure = 3917.48474 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 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': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2044.9288524999999 6634.0840415715202 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.01 Pressure = 49554.4063 Pressure trial 2: scale=1.02 Pressure = -119.277125 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 2800 K: confirmed liquid. Fitting before further MD. 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 FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 2050.4090095999995 10817.335116477310 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/1, step_param=1000 Pressure trial 1: scale=1.01 Pressure = 20189.6755 Pressure trial 2: scale=1.02 Pressure = -29116.51033 Pressure trial 3: scale=1.0150000000000001 Pressure = -5731.420593 Pressure trial 4: scale=1.0100000000000002 Pressure = 20569.0149 Pressure trial 5: scale=1.0125000000000002 Pressure = 6954.14116 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 5, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2452.1437833000000 10429.030491795515 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 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/2, step_param=1100 Pressure trial 1: scale=1.0125000000000002 Pressure = 18435.51777 Pressure trial 2: scale=1.0225000000000002 Pressure = -31034.33036 Pressure trial 3: scale=1.0175000000000003 Pressure = -7428.28789 Pressure trial 4: scale=1.0125000000000004 Pressure = 16700.82814 Pressure trial 5: scale=1.0150000000000003 Pressure = 7197.974113 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.0150000000000003 Pressure = -950.11688 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/4, step_param=1300 Pressure trial 1: scale=1.0150000000000003 Pressure = -1991.073433 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2800, 2800, 4 Adaptive temp step = 100 2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/2, step_param=1100 Pressure trial 1: scale=1.02 Pressure = 197.76559 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/3, step_param=1200 Pressure trial 1: scale=1.02 Pressure = -4459.20054 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/4, step_param=1300 Pressure trial 1: scale=1.02 Pressure = -8433.230148 Pressure trial 2: scale=1.0150000000000001 Pressure = 19744.0157 Pressure trial 3: scale=1.0175 Pressure = 5232.817035 Pressure trial 4: scale=1.02 Pressure = -2023.5986 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 5, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2199.9601332903844 318.35100775698874 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 3 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 2000.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/2, step_param=1100 Pressure trial 1: scale=1.01 Pressure = 4367.647976 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/3, step_param=1200 Pressure trial 1: scale=1.01 Pressure = 773.194671 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/4, step_param=1300 Pressure trial 1: scale=1.01 Pressure = 1406.014256 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2000, 2000, 4 Adaptive temp step = 100 2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 15 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2318.3957238038815 112.91044826918929 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 4 4 current fit 1 2318.3957238038815 112.91044826918929 possibilities: current fit 0 2318.3957238038815 112.91044826918929 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 2200, 2200, 4 Adaptive temp step = 100 2200 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2200/1, step_param=1000 Pressure trial 1: scale=1.0150000000000003 Pressure = -10473.43222 Pressure trial 2: scale=1.0100000000000005 Pressure = 14595.24518 Pressure trial 3: scale=1.0125000000000004 Pressure = 2033.45739 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2200/2, step_param=1100 Pressure trial 1: scale=1.0125000000000004 Pressure = 2500.588555 Production: at most 8 blocks of 10000 steps, including the first === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/7697575a-44cd-427a-a533-a4f9bfdd22f6/Mo76Ru140Ta8W32/Dir_lammps ['Mo', 'Ru', 'Ta', 'W'] elements: ['Mo', 'Ru', 'Ta', 'W'] counts: [76, 140, 8, 32] solid atom IDs: 1:256 liquid atom IDs: 257:512 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: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 4/1 usable completed; 4 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 K: 4/1 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 9, 'unresolved': 1, 'liquid': 7} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories === running MPFit === Melting temperature and std error: 2343.5191846579819 89.125740558641169 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2200 1 0 1 2400 1 3 4 2800 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K 2200, 2200, 4 Adaptive temp step = 100 ERROR: trajectory scheduler failed; stopping Stopped: MD scheduler failed at 2200 K (exit 2). === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/7697575a-44cd-427a-a533-a4f9bfdd22f6/Mo76Ru140Ta8W32/Dir_lammps ['Mo', 'Ru', 'Ta', 'W'] elements: ['Mo', 'Ru', 'Ta', 'W'] counts: [76, 140, 8, 32] solid atom IDs: 1:256 liquid atom IDs: 257:512 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: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 4/1 usable completed; 4 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 K: 4/1 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 16 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2342.8467496138924 88.835913078771725 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2200 1 0 1 2400 1 3 4 2800 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K 2200, 2200, 4 Adaptive temp step = 100 2200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2200/2, step_param=1100 Pressure trial 1: scale=1.0125000000000004 Pressure = 4088.986884 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2200/3, step_param=1200 Pressure trial 1: scale=1.0125000000000004 Pressure = 2548.5658 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2200/4, step_param=1300 Pressure trial 1: scale=1.0125000000000004 Pressure = 6949.39161 Pressure trial 2: scale=1.0225000000000004 Pressure = -38047.6571 Pressure trial 3: scale=1.0175000000000005 Pressure = -19770.848609 Pressure trial 4: scale=1.0125000000000006 Pressure = 7416.170346 Pressure trial 5: scale=1.0150000000000006 Pressure = -9148.129557 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2200, 2200, 4 Adaptive temp step = 100 2200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 19 trajectories Wrote phase_pred.csv: {'solid': 12, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2369.2727665127563 59.711994057013044 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2200 4 0 4 2400 1 3 4 2800 0 4 4 current fit 1 2369.2727665127563 59.711994057013044 possibilities: current fit 0 2369.2727665127563 59.711994057013044 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 -10.090082 0.129513 1003.920669 15.392475 -4308.895410 0.00000121 up 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -9.952991 0.192531 1492.400195 15.809890 -5560.456506 -0.00000366 down 1.49430598e-06 solid solid solid 1.04259785e-07 2.88032795e-06 Both original halves agree 11100 RESOLVED 2000/1 -9.917368 0.261760 2029.026370 15.906289 -3171.473083 -0.00001750 down 1.59541139e-07 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/2 -9.933459 0.261922 2030.280780 15.817883 4832.759433 -0.00001996 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 2000/3 -9.925152 0.257973 1999.668520 15.900155 -5752.406645 -0.00001628 down 1.16568315e-06 solid solid solid 4.00571224e-07 1.86134956e-06 Both original halves agree 11300 RESOLVED 2000/4 -9.936064 0.258590 2004.451895 15.757044 14031.830750 -0.00001445 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 2200/1 -9.817506 0.284041 2201.738830 16.177706 3746.821085 -0.00000618 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2200/2 -9.881287 0.289475 2243.859615 16.005219 52.698138 -0.00002052 down 1.99421308e-06 solid solid solid 5.98838776e-07 2.99288835e-06 Both original halves agree 11200 RESOLVED 2200/3 -9.894084 0.284850 2208.009200 15.964904 56.173870 -0.00000753 down 4.19056318e-08 solid solid solid 0.00000000e+00 1.35109778e-07 Both original halves agree 21300 RESOLVED 2200/4 -9.881307 0.286833 2223.376950 16.031505 -3551.336845 -0.00000513 down 8.37880715e-07 solid solid solid 7.80858689e-08 1.08319922e-06 Both original halves agree 21400 RESOLVED 2400/1 -9.709769 0.306946 2379.287540 16.542241 2846.320846 0.00000243 up 7.91720339e-06 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2400/2 -9.655196 0.307433 2383.060210 16.763782 -2400.991295 0.00000569 up 2.55502684e-05 liquid liquid liquid 1.44601795e-05 2.07972871e-05 Both original halves agree 21200 RESOLVED 2400/3 -9.658110 0.310768 2408.909460 16.738740 -396.410628 0.00000158 up 2.15352515e-05 liquid liquid liquid 1.81848111e-05 2.13961388e-05 Both original halves agree 61300 RESOLVED 2400/4 -9.671981 0.309228 2396.975455 16.668508 3671.883630 0.00000293 up 1.87228831e-05 liquid liquid liquid 1.85957561e-05 1.58490756e-05 Both original halves agree 41400 RESOLVED 2800/1 -9.551416 0.358340 2777.667355 17.185215 -7379.823333 0.00001017 up 3.66552299e-05 liquid liquid liquid 3.17475777e-05 4.15628821e-05 Both original halves agree 11100 RESOLVED 2800/2 -9.560613 0.360974 2798.081715 17.156633 -7781.219584 0.00000900 up 3.17331792e-05 liquid liquid liquid 2.41809272e-05 2.08323013e-05 Both original halves agree 11200 RESOLVED 2800/3 -9.551193 0.361215 2799.949635 17.218216 -9924.363745 0.00000885 up 3.41061450e-05 liquid liquid liquid 3.46461602e-05 3.35661298e-05 Both original halves agree 11300 RESOLVED 2800/4 -9.561629 0.358675 2780.259575 17.176095 -9008.702796 0.00000714 up 2.36438267e-05 liquid liquid liquid 2.45111349e-05 2.27765186e-05 Both original halves agree 11400 RESOLVED 500/1 -10.163132 0.065075 504.428939 15.127235 3360.469925 -0.00000007 down 3.78761131e-09 solid solid solid 0.00000000e+00 1.70030460e-09 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 19 trajectories Wrote phase_pred.csv: {'solid': 12, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/7697575a-44cd-427a-a533-a4f9bfdd22f6/Mo76Ru140Ta8W32/Dir_lammps/cost_table.out Collected 66 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 66 Total wall time = 41:51:04 Total seconds = 150664 Total GPU hours = 41.85 ====================================