======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: -4.6342776858999999 6.9514165286999994 -11.585694214500000 0.0000000000000000 -13.902833057600001 -4.6342776857999999 -13.902833057500001 -2.3171388428999999 6.9514165286999994 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.284 14.655 15.716 90.000 98.251 101.841 In UNIT-cell, number of atoms: 16 12 total: 28 Inverse Matrix is: -3.3716149655300252E-002 -6.7432299309727450E-003 -6.0689069379482263E-002 2.0229689793063749E-002 -6.0689069379336748E-002 -6.7432299311182544E-003 -6.0689069380064298E-002 -3.3716149655154751E-002 2.0229689793645776E-002 In SUPER-cell, number of atoms: 128 96 total: 224 POSCAR_STRCT atoms = 224 Accepted radius = 14 with 224 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/47ae79e3-db75-40df-ad78-532b1f9a6a89/Hf16C12/Dir_lammps ['Hf', 'C'] elements: ['Hf', 'C'] counts: [128, 96] solid atom IDs: 1:224 liquid atom IDs: 225:448 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 0/1 resolved; 0/13 attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = 3569.913459 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 resolved; 1/13 attempts 1000 K: 0/1 resolved; 0/13 attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = 21862.5002 Pressure trial 2: scale=1.01 Pressure = -25278.2801 Pressure trial 3: scale=1.0050000000000001 Pressure = -1472.916983 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 1/1 resolved; 1/13 attempts 1500 K: 0/1 resolved; 0/13 attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=1.0050000000000001 Pressure = 32796.4261 Pressure trial 2: scale=1.0150000000000001 Pressure = -13507.731209 Pressure trial 3: scale=1.0100000000000002 Pressure = 8447.821 Pressure trial 4: scale=1.0125000000000002 Pressure = 1568.66669 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 resolved; 1/13 attempts 2000 K: 0/1 resolved; 0/13 attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.0125000000000002 Pressure = 46186.0937 Pressure trial 2: scale=1.0225000000000002 Pressure = 6194.66141 Pressure trial 3: scale=1.0325000000000002 Pressure = -26113.00805 Pressure trial 4: scale=1.0275000000000003 Pressure = -10100.58559 Pressure trial 5: scale=1.0225000000000004 Pressure = 9837.45843 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 resolved; 1/13 attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 resolved; 1/13 attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2044.9288524999999 6629.1816416430684 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 resolved; 0/13 attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.0225000000000004 Pressure = 42414.94835 Pressure trial 2: scale=1.0325000000000004 Pressure = 12146.46633 Pressure trial 3: scale=1.0425000000000004 Pressure = -19579.80834 Pressure trial 4: scale=1.0375000000000005 Pressure = -4914.71668 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 1/1 resolved; 1/13 attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 5} Wrote jobs_results.out (resolved only); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2859.9890240000004 9738.2443432341097 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 K: 0/1 resolved; 0/13 attempts Starting NEW trajectory 3600/1, step_param=1000 Pressure trial 1: scale=1.0375000000000005 Pressure = 13792.10776 Pressure trial 2: scale=1.0475000000000005 Pressure = -7756.44924 Pressure trial 3: scale=1.0425000000000006 Pressure = 12313.82435 Pressure trial 4: scale=1.0450000000000006 Pressure = -3076.326763 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 1/1 resolved; 1/13 attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 6} Wrote jobs_results.out (resolved only); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3687.3237335999997 12771.846630453174 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 K: 0/1 resolved; 0/13 attempts Starting NEW trajectory 4400/1, step_param=1000 Pressure trial 1: scale=1.0450000000000006 Pressure = 14607.67019 Pressure trial 2: scale=1.0550000000000006 Pressure = -8047.56468 Pressure trial 3: scale=1.0500000000000007 Pressure = 3878.01775 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 1/1 resolved; 1/13 attempts Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 1} Wrote jobs_results.out (resolved only); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3690.3093469999999 17748.870990363459 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 K: 0/1 resolved; 0/13 attempts Starting NEW trajectory 4000/1, step_param=1000 Pressure trial 1: scale=1.0500000000000007 Pressure = -310.65946 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 4000 K: 1/1 resolved; 1/13 attempts Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 1} Wrote jobs_results.out (resolved only); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 4146.5076458124995 16666.533791397051 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 1 0 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 K: 1/4 resolved; 1/16 attempts Starting NEW trajectory 4000/2, step_param=1100 Pressure trial 1: scale=1.0500000000000007 Pressure = -3952.91129 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 2/4 resolved; 2/16 attempts Starting NEW trajectory 4000/3, step_param=1200 Pressure trial 1: scale=1.0500000000000007 Pressure = -6696.542005 Pressure trial 2: scale=1.0450000000000008 Pressure = 5480.51533 Pressure trial 3: scale=1.0475000000000008 Pressure = 4340.344626 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 3/4 resolved; 3/16 attempts Starting NEW trajectory 4000/4, step_param=1300 Pressure trial 1: scale=1.0475000000000008 Pressure = 9890.583817 Pressure trial 2: scale=1.0575000000000008 Pressure = -19974.38594 Pressure trial 3: scale=1.0525000000000009 Pressure = -2886.88727 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 4000 K: 4/4 resolved; 4/16 attempts 4400, 4400, 4 Adaptive temp step = 100 4400 K: 1/4 resolved; 1/16 attempts Starting NEW trajectory 4400/2, step_param=1100 Pressure trial 1: scale=1.0500000000000007 Pressure = 5669.91222 Pressure trial 2: scale=1.0600000000000007 Pressure = -13999.42409 Pressure trial 3: scale=1.0550000000000008 Pressure = -4414.49433 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 2/4 resolved; 2/16 attempts Starting NEW trajectory 4400/3, step_param=1200 Pressure trial 1: scale=1.0550000000000008 Pressure = -8747.291684 Pressure trial 2: scale=1.050000000000001 Pressure = 8175.529 Pressure trial 3: scale=1.0525000000000009 Pressure = 4145.6992 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 3/4 resolved; 3/16 attempts Starting NEW trajectory 4400/4, step_param=1300 Pressure trial 1: scale=1.0525000000000009 Pressure = -4526.80163 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 4/4 resolved; 4/16 attempts Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 6} Wrote jobs_results.out (resolved only); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3992.9116500000000 2770.7753099890906 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 2 2 4 4400 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 K: 1/4 resolved; 1/16 attempts Starting NEW trajectory 3600/2, step_param=1100 Pressure trial 1: scale=1.0450000000000006 Pressure = -1171.484092 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 2/4 resolved; 2/16 attempts Starting NEW trajectory 3600/3, step_param=1200 Pressure trial 1: scale=1.0450000000000006 Pressure = -959.192316 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 3/4 resolved; 3/16 attempts Starting NEW trajectory 3600/4, step_param=1300 Pressure trial 1: scale=1.0450000000000006 Pressure = 1766.54127 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 4/4 resolved; 4/16 attempts 4000, 4000, 4 Adaptive temp step = 100 4000 K: 4/4 resolved; 4/16 attempts 4000, 4000, 4 Adaptive temp step = 100 4000 K: 4/4 resolved; 4/16 attempts 4400, 4400, 4 Adaptive temp step = 100 4400 K: 4/4 resolved; 4/16 attempts 3600, 3600, 4 Adaptive temp step = 100 3600 K: 4/4 resolved; 4/16 attempts 4000, 4000, 4 Adaptive temp step = 100 4000 K: 4/4 resolved; 4/16 attempts Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 11, 'liquid': 6} Wrote jobs_results.out (resolved only); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 4007.7260832002535 144.95137696971594 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 2 2 4 4400 0 4 4 current fit 1 4007.7260832002535 144.95137696971594 possibilities: current fit 0 4007.7260832002535 144.95137696971594 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 -10.344560 0.129999 1007.964125 14.652704 -2246.266120 0.00000015 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -10.281312 0.195467 1515.581215 14.790487 -384.450629 -0.00000062 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.75501936e-08 Both original halves agree 11100 RESOLVED 2000/1 -10.216623 0.258565 2004.817160 14.735655 25019.975100 -0.00000735 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -10.056701 0.367678 2850.843385 15.295219 3679.528435 -0.00004436 down 1.02841319e-07 P1 (1) solid solid solid 1.43342283e-09 2.04249215e-07 Both original halves agree 11100 RESOLVED 3600/1 -9.842360 0.472806 3665.969045 16.077557 -20460.169900 -0.00004646 down 3.08787856e-07 P1 (1) solid solid solid 5.02372076e-08 5.67338503e-07 Both original halves agree 11100 RESOLVED 3600/2 -9.949458 0.467335 3623.549260 15.436108 16461.154945 -0.00002562 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21200 RESOLVED 3600/3 -9.944488 0.464631 3602.582975 15.534254 7724.068382 -0.00002019 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21300 RESOLVED 3600/4 -9.941509 0.463077 3590.533485 15.441119 17077.446650 -0.00002592 down 4.67018829e-08 P1 (1) solid solid solid 1.37219017e-07 0.00000000e+00 Both original halves agree 21400 RESOLVED 4000/1 -9.852146 0.525348 4073.357795 15.774289 5859.596895 -0.00001306 down 0.00000000e+00 P1 (1) solid solid solid 1.02065074e-07 0.00000000e+00 Both original halves agree 41100 RESOLVED 4000/2 -9.219862 0.499555 3873.373360 16.975617 15330.423615 0.00001647 up 3.27276607e-05 P1 (1) liquid liquid liquid 2.35538444e-05 4.19014770e-05 Both original halves agree 21200 RESOLVED 4000/3 -9.227364 0.510373 3957.252605 17.215685 3486.788359 0.00000527 up 3.63525331e-05 P1 (1) liquid liquid liquid 2.07915466e-05 5.19135196e-05 Both original halves agree 41300 RESOLVED 4000/4 -9.804252 0.519815 4030.461885 16.059212 -7996.069809 -0.00001330 down 7.42265595e-07 P1 (1) solid solid solid 0.00000000e+00 1.49655893e-06 Both original halves agree 31400 RESOLVED 4400/1 -9.092847 0.567698 4401.729820 17.464363 16218.063720 0.00004650 up 9.17915474e-05 P1 (1) liquid liquid liquid 8.69069486e-05 9.66761462e-05 Both original halves agree 11100 RESOLVED 4400/2 -9.073866 0.565475 4384.491240 17.603151 10858.771470 0.00002844 up 9.04248337e-05 P1 (1) liquid liquid liquid 8.47473917e-05 9.61022757e-05 Both original halves agree 11200 RESOLVED 4400/3 -9.010427 0.562229 4359.326550 18.323676 -3976.146120 0.00002309 up 7.80468637e-05 P1 (1) liquid liquid liquid 8.66296384e-05 6.94640890e-05 Both original halves agree 21300 RESOLVED 4400/4 -9.088565 0.566175 4389.919375 17.464608 17915.014420 0.00004138 up 8.04968223e-05 P1 (1) liquid liquid liquid 7.87135750e-05 8.22800696e-05 Both original halves agree 11400 RESOLVED 500/1 -10.409588 0.064529 500.337568 14.481762 -146.986132 -0.00000013 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 11, 'liquid': 6} Wrote jobs_results.out (resolved only); 0 unresolved trajectories INCOMPLETE: 4200 K: 0/4 resolved trajectories NEEDS REVIEW: Resolved targets were not met after the scheduler returned. Do not wait on capped trajectories or refit unchanged results. Wrote /data/qhong7/qhong7/sluschi_auto/47ae79e3-db75-40df-ad78-532b1f9a6a89/Hf16C12/Dir_lammps/cost_table.out Collected 59 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 59 Total wall time = 3:35:05 Total seconds = 12905 Total GPU hours = 3.58 ==================================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 4007.7260832002535 STD_LMP = 144.95137696971594 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.89374892 PBE_energy_eV_per_atom = -11.54578677 N_solid_PBE = 6 SEM_lammps_solid_PBE = 1.60535056e-02 eV/atom SEM_PBE_solid = 1.82414400e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.10865792 PBE_energy_eV_per_atom = -10.81678016 N_liquid_PBE = 6 SEM_lammps_liquid_PBE = 1.59541400e-02 eV/atom SEM_PBE_liquid = 1.42354444e-02 eV/atom DH_LMP_raw_PBE = 0.78509100 eV/atom DH_LMP_PBE = 0.61548516 eV/atom DH_PBE = 0.55940077 eV/atom STD_DH_LMP_PBE = 2.26329323e-02 eV/atom STD_DH_PBE = 2.31386692e-02 eV/atom COV_DH_PBE_LMP = 4.89789949e-04 (eV/atom)^2 Cp_solid_PBE = 2.28900809e-04 eV/atom/K Cp_liquid_PBE = 4.07121094e-04 eV/atom/K Cp_avg_PBE = 3.18010951e-04 eV/atom/K DeltaT_PBE = 533.33 K DH_raw_PBE = 0.72900661 eV/atom MT_PBE = 3642.53307375 K STD_PBE = 142.29922961 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 4007.7260832002535 STD_LMP = 144.95137696971594 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.89374892 R2SCAN_energy_eV_per_atom = -32.05680388 N_solid_R2SCAN = 6 SEM_lammps_solid_R2SCAN = 1.60535056e-02 eV/atom SEM_R2SCAN_solid = 1.84993688e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.10865792 R2SCAN_energy_eV_per_atom = -31.25891779 N_liquid_R2SCAN = 6 SEM_lammps_liquid_R2SCAN = 1.59541400e-02 eV/atom SEM_R2SCAN_liquid = 1.53648042e-02 eV/atom DH_LMP_raw_R2SCAN = 0.78509100 eV/atom DH_LMP_R2SCAN = 0.61548516 eV/atom DH_R2SCAN = 0.62828024 eV/atom STD_DH_LMP_R2SCAN = 2.26329323e-02 eV/atom STD_DH_R2SCAN = 2.40479490e-02 eV/atom COV_DH_R2SCAN_LMP = 5.32001313e-04 (eV/atom)^2 Cp_solid_R2SCAN = 2.28900809e-04 eV/atom/K Cp_liquid_R2SCAN = 4.07121094e-04 eV/atom/K Cp_avg_R2SCAN = 3.18010951e-04 eV/atom/K DeltaT_R2SCAN = 533.33 K DH_raw_R2SCAN = 0.79788608 eV/atom MT_R2SCAN = 4091.04117729 K STD_R2SCAN = 151.63728877 K === DFT corrections end === === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/47ae79e3-db75-40df-ad78-532b1f9a6a89/Hf16C12/Dir_lammps ['Hf', 'C'] elements: ['Hf', 'C'] counts: [128, 96] solid atom IDs: 1:224 liquid atom IDs: 225:448 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: 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 17 trajectories Wrote phase_pred.csv: {'solid': 11, 'liquid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 4007.0869623483086 144.44367086894553 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 2 2 4 4400 0 4 4 current fit 1 4007.0869623483086 144.44367086894553 possibilities: current fit 0 4007.0869623483086 144.44367086894553 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 8 MD duplicate(s) at 4000.0000000000000 K 4200, 4200, 4 Adaptive temp step = 100 4200 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4200/1, step_param=1000 Pressure trial 1: scale=1.0525000000000009 Pressure = -2236.38169 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 4200/2, step_param=1100 Pressure trial 1: scale=1.0525000000000009 Pressure = 2073.266379 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4200/3, step_param=1200 Pressure trial 1: scale=1.0525000000000009 Pressure = -10451.6581 Pressure trial 2: scale=1.047500000000001 Pressure = 8086.24652 Pressure trial 3: scale=1.050000000000001 Pressure = -2351.280371 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4200/4, step_param=1300 Pressure trial 1: scale=1.050000000000001 Pressure = 2973.02727 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Initial scan stopped at 4200 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 21 trajectories Wrote phase_pred.csv: {'solid': 11, 'liquid': 10} 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: 3972.7321205578137 79.310542511823044 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 2 2 4 4200 0 4 4 4400 0 4 4 current fit 1 3972.7321205578137 79.310542511823044 possibilities: current fit 0 3972.7321205578137 79.310542511823044 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 4100.0000000000000 K next job: 8 MD duplicate(s) at 4000.0000000000000 K 4100, 4100, 4 Adaptive temp step = 100 4100 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4100/1, step_param=1000 Pressure trial 1: scale=1.0525000000000009 Pressure = -1886.72811 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4100 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 4100/2, step_param=1100 Pressure trial 1: scale=1.0525000000000009 Pressure = -10325.23653 Pressure trial 2: scale=1.047500000000001 Pressure = 5366.67769 Pressure trial 3: scale=1.050000000000001 Pressure = -4862.83903 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4100 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4100/3, step_param=1200 Pressure trial 1: scale=1.050000000000001 Pressure = -9545.630532 Pressure trial 2: scale=1.045000000000001 Pressure = 19932.2705 Pressure trial 3: scale=1.047500000000001 Pressure = 5495.01158 Pressure trial 4: scale=1.050000000000001 Pressure = 1161.72824 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4100 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4100/4, step_param=1300 Pressure trial 1: scale=1.050000000000001 Pressure = 2590.99691 Production: at most 8 blocks of 10000 steps, including the first