======================================================================================================= 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: 8.8599293799999987 1.9999999999881224E-008 6.7435199599999986 -3.2604972599999997 10.849214090000000 4.2837866799999986 -6.3106738299999989 -3.6439766800000002 8.2912366399999993 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.134 12.111 11.038 82.885 90.000 90.000 In UNIT-cell, number of atoms: 2 4 total: 6 Inverse Matrix is: 7.1466369818586367E-002 -1.6636061192480033E-002 -4.9530555190663059E-002 -1.7702211545409719E-008 7.8542709812069608E-002 -4.0580206468311834E-002 5.4394887616283104E-002 2.1857179430055024E-002 6.5075394535211148E-002 In SUPER-cell, number of atoms: 40 80 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/110157c2-a304-4e1a-9585-5fe71e9df085/B2W4/Dir_lammps ['B', 'W'] elements: ['B', 'W'] counts: [40, 80] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = -17341.48445 Pressure trial 2: scale=0.995 Pressure = 17666.65131 Pressure trial 3: scale=0.9974999999999999 Pressure = -29.88784 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=0.9974999999999999 Pressure = 24879.5527 Pressure trial 2: scale=1.0074999999999998 Pressure = -49916.5154 Pressure trial 3: scale=1.0025 Pressure = -13921.50149 Pressure trial 4: scale=0.9974999999999999 Pressure = 24879.9444 Pressure trial 5: scale=0.9999999999999999 Pressure = 5484.96828 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=0.9999999999999999 Pressure = 35231.0677 Pressure trial 2: scale=1.0099999999999998 Pressure = -39817.0874 Pressure trial 3: scale=1.005 Pressure = -4675.7305 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 = 92499.2081 Pressure trial 2: scale=1.015 Pressure = 33796.4643 Pressure trial 3: scale=1.025 Pressure = -39453.9302 Pressure trial 4: scale=1.02 Pressure = 7686.77211 Pressure trial 5: scale=1.0225 Pressure = -22900.69871 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 6621.8171272622230 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=1.0225 Pressure = 32206.57436 Pressure trial 2: scale=1.0325 Pressure = -20200.71573 Pressure trial 3: scale=1.0275 Pressure = 5233.171648 Pressure trial 4: scale=1.03 Pressure = 5065.91792 Pressure trial 5: scale=1.0325 Pressure = -24412.56747 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 10811.514947355747 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=1.0225 Pressure = 7091.225062 Pressure trial 2: scale=1.0325 Pressure = -50652.4174 Pressure trial 3: scale=1.0275 Pressure = -35677.2686 Pressure trial 4: scale=1.0225000000000002 Pressure = 11206.80184 Pressure trial 5: scale=1.0250000000000001 Pressure = -2716.804518 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 10446.354404182448 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=1.0250000000000001 Pressure = 392.12563 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.0250000000000001 Pressure = -6970.446688 Pressure trial 2: scale=1.0200000000000002 Pressure = 25920.35101 Pressure trial 3: scale=1.0225000000000002 Pressure = 3851.54094 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/4, step_param=1300 Pressure trial 1: scale=1.0225000000000002 Pressure = 7239.76213 Pressure trial 2: scale=1.0325000000000002 Pressure = -49937.4557 Pressure trial 3: scale=1.0275000000000003 Pressure = -21032.43246 Pressure trial 4: scale=1.0225000000000004 Pressure = 8468.03794 Pressure trial 5: scale=1.0250000000000004 Pressure = -11136.60454 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 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=1.0325 Pressure = -24795.48618 Pressure trial 2: scale=1.0275 Pressure = 17265.29784 Pressure trial 3: scale=1.03 Pressure = -10985.9381 Pressure trial 4: scale=1.02875 Pressure = 6197.96108 Pressure trial 5: scale=1.0293750000000002 Pressure = -9358.59938 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=1.0293750000000002 Pressure = -5129.453319 Pressure trial 2: scale=1.0243750000000003 Pressure = 19282.5994 Pressure trial 3: scale=1.0268750000000002 Pressure = 18623.40615 Pressure trial 4: scale=1.0293750000000002 Pressure = 1615.09594 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=1.0293750000000002 Pressure = 4228.59823 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': 8, 'liquid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2598.9731737119828 109.00963223598789 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 4 4 current fit 1 2598.9731737119828 109.00963223598789 possibilities: current fit 0 2598.9731737119828 109.00963223598789 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 maise_half maise_quarter maise_eighth 1000/1 -10.994268 0.129636 1007.104178 12.780331 -2231.824189 -0.00000043 down 0.00000000e+00 I4/mcm (140) solid solid solid 0.00000000e+00 5.81609216e-10 Both original halves agree 11100 RESOLVED 0.999774 0.999658 0.999264 1500/1 -10.924831 0.192075 1492.175340 12.929682 -4230.296959 0.00000111 up 0.00000000e+00 I4/mcm (140) solid solid solid 0.00000000e+00 7.40045852e-09 Both original halves agree 11100 RESOLVED 0.999400 0.999078 0.998174 2000/1 -10.696588 0.258209 2005.951730 13.343283 -3869.585283 -0.00000428 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.956386 0.952600 0.946486 2400/1 -10.588889 0.310700 2413.737775 13.494337 8443.375405 -0.00000059 down 1.10137461e-06 P1 (1) solid solid solid 0.00000000e+00 2.31716376e-06 Both original halves agree 11100 RESOLVED 0.935463 0.931932 0.923379 2400/2 -10.622728 0.312459 2427.401300 13.432382 8327.337116 -0.00001013 down 9.72170117e-07 P1 (1) solid solid solid 0.00000000e+00 1.97857351e-06 Both original halves agree 11200 RESOLVED 0.944541 0.945276 0.938963 2400/3 -10.592844 0.306010 2377.302975 13.459794 12676.546625 -0.00000648 down 2.90060786e-07 P1 (1) solid solid solid 0.00000000e+00 1.12690641e-06 Both original halves agree 11300 RESOLVED 0.935293 0.939607 0.936326 2400/4 -10.586825 0.316222 2456.632055 13.528568 1891.119179 -0.00000841 down 1.25097309e-06 P1 (1) solid solid solid 0.00000000e+00 2.59311417e-06 Both original halves agree 11400 RESOLVED 0.921374 0.920934 0.918525 2800/1 -10.289546 0.358290 2783.447045 14.161929 3231.214729 0.00000400 up 1.51504601e-05 P1 (1) liquid liquid liquid 1.66414514e-05 1.36594688e-05 Both original halves agree 71100 RESOLVED 0.659707 0.669439 0.685138 2800/2 -10.277794 0.357104 2774.233510 14.236605 -3602.229601 0.00000363 up 2.36200671e-05 P1 (1) liquid liquid liquid 2.50598122e-05 2.21803219e-05 Both original halves agree 61200 RESOLVED 0.684946 0.679842 0.681621 2800/3 -10.294144 0.359333 2791.553500 14.137860 6556.492271 0.00000246 up 1.52170370e-05 P1 (1) liquid liquid liquid 1.13933461e-05 1.90407279e-05 Both original halves agree 81300 RESOLVED 0.670751 0.665261 0.676916 2800/4 -10.295846 0.360976 2804.319830 14.217297 -7772.160993 0.00000335 up 1.74739517e-05 P1 (1) liquid liquid liquid 1.32341903e-05 2.17137130e-05 Both original halves agree 61400 RESOLVED 0.714020 0.682277 0.687752 500/1 -11.059356 0.064855 503.842331 12.636285 -73.687202 -0.00000034 down 0.00000000e+00 I4/mcm (140) solid solid solid 0.00000000e+00 2.61132385e-09 Both original halves agree 11100 RESOLVED 0.999960 0.999971 0.999900 ====================================================================================================================================================== Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/110157c2-a304-4e1a-9585-5fe71e9df085/B2W4/Dir_lammps/cost_table.out Collected 57 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 57 Total wall time = 3:07:33 Total seconds = 11253 Total GPU hours = 3.13 ====================================